<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184661</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.27709"
                        y3="-0.17339"
                        z3="0.0222"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.98297"
                        y3="-0.62056"
                        z3="0.26608"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.49173"
                        y3="1.26814"
                        z3="-0.23804"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.8329"
                        y3="0.89414"
                        z3="0.75885"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.14222"
                        y3="0.5918"
                        z3="0.8212"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.92235"
                        y3="-1.04133"
                        z3="0.19032"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6857"
                        y3="-0.17197"
                        z3="0.02972"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.0762"
                        y3="1.18301"
                        z3="-0.21676"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.08431"
                        y3="-0.01109"
                        z3="-0.00329"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0263"
                        y3="-1.6351"
                        z3="1.59172"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.02468"
                        y3="-2.10228"
                        z3="-0.90123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.34998"
                        y3="-0.50386"
                        z3="0.09384"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.1396"
                        y3="2.19418"
                        z3="-0.39374"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6125"
                        y3="0.51836"
                        z3="-0.09312"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.21803"
                        y3="1.84143"
                        z3="-0.32426"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.04737"
                        y3="0.17094"
                        z3="-0.03571"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.56729"
                        y3="-0.92831"
                        z3="-0.83592"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.88454"
                        y3="-1.23082"
                        z3="-0.7694"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.79032"
                        y3="-0.47144"
                        z3="0.09416"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.24713"
                        y3="-2.38692"
                        z3="1.76443"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.99825"
                        y3="-2.12441"
                        z3="1.74688"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.91563"
                        y3="-0.86904"
                        z3="2.37016"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.24903"
                        y3="-2.86817"
                        z3="-0.78543"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.91182"
                        y3="-1.67076"
                        z3="-1.9038"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.99837"
                        y3="-2.61205"
                        z3="-0.87039"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.00469"
                        y3="2.12402"
                        z3="-0.39095"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.03633"
                        y3="-1.52701"
                        z3="0.29436"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.43515"
                        y3="3.22329"
                        z3="-0.57516"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.97622"
                        y3="2.61781"
                        z3="-0.44958"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.87562"
                        y3="-1.47501"
                        z3="-1.4797"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.34474"
                        y3="-2.03751"
                        z3="-1.34297"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.69372"
                        y3="1.18692"
                        z3="1.45706"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C 14 H 13 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.1686999999999</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/C14H13N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-7,15,17H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,13,17,18,12,14,7,16,8,19,9,6,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32O1O1NN2NCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s3s7;s1s3s6;s6;s6;s7;s8;s12;s13s14;s4s14;s16;s17;s2s5s18;s10;s10;s10;s11;s11;s11;s3;s12;s13;s15;s17;s18;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-12869.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=000184661.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">000184661</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 19 8 9 26 5 16 19 32 7 9 10 11 8 12 13 20 21 22 23 24 25 14 27 15 28 15 16 29 17 18 30 19 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.204 1.2142 1.4183 1.4292 1.0095 1.3452 1.3309 1.4419 1.0308 1.5202 1.5649 1.5255 1.5256 1.4315 1.3778 1.3896 1.0964 1.0992 1.0978 1.0962 1.0973 1.0995 1.4164 1.0888 1.4044 1.086 1.3998 1.4775 1.0924 1.4557 1.3532 1.0917 1.4638 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">8 8 9 5 4 4 19 7 7 7 9 9 10 6 6 8 3 3 7 1 1 3 6 6 6 20 20 21 6 6 6 23 23 24 7 7 14 8 8 15 12 12 15 13 13 14 4 4 14 16 16 18 17 17 19 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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="58">9 26 26 16 19 32 32 9 10 11 10 11 11 8 12 12 7 13 13 3 6 6 20 21 22 21 22 22 23 24 25 24 25 25 14 27 27 15 28 28 15 16 16 14 29 29 14 17 17 18 30 30 19 31 31 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">110.9545 124.0792 124.9641 118.6857 125.4392 114.807 119.7521 102.3842 112.0286 112.1275 108.6204 108.6323 112.4579 109.73 130.2387 120.0305 109.37 128.8382 121.7918 122.3344 130.1054 107.5602 111.2951 111.2962 111.8966 107.512 107.1673 107.439 111.2749 111.9207 111.2076 107.3675 107.4408 107.3998 118.6051 120.9438 120.4479 117.5473 121.8306 120.6215 120.8256 119.0189 120.1551 121.1957 119.1276 119.6762 117.9449 121.8502 120.2044 119.3065 118.428 122.2625 121.0219 123.352 115.6258 117.4311 128.8746 113.6942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="86">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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">9 9 26 26 8 8 26 26 16 16 5 5 4 4 32 32 9 9 10 10 11 11 7 7 10 10 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 12 12 6 6 8 8 3 3 7 7 7 7 27 27 8 8 28 28 12 12 16 16 12 12 15 15 4 4 14 14 16 16 30 30 17 17 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">8 8 8 8 9 9 9 9 5 5 16 16 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">7 13 7 13 1 6 1 6 19 32 14 17 2 18 2 18 8 12 8 12 8 12 1 3 1 3 1 3 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 13 3 13 14 27 14 27 15 28 15 28 15 16 15 16 14 29 14 29 13 29 13 29 4 17 4 17 18 30 18 30 19 31 19 31 2 5 2 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-0.2557 179.6483 -179.7378 0.1662 -179.9971 0.0686 -0.5205 179.5451 0.2489 179.7746 179.9157 0.188 179.5829 -0.5477 0.0789 179.9482 -0.2818 -179.9704 115.9171 -63.7715 -116.5387 63.7727 -179.7988 0.1286 61.5681 -118.5044 -61.0477 118.8798 69.2829 -170.8118 -50.5907 -178.3548 -58.4496 61.7715 -58.0845 61.8208 -177.9581 -69.5522 50.5794 170.7057 178.026 -61.8424 58.2839 57.7626 177.8942 -61.9795 0.3412 -179.5709 -179.9334 0.1546 179.8804 0.5276 0.2189 -179.1339 -179.975 -0.2464 -0.0815 179.6471 -0.6688 179.5729 178.6873 -1.071 -0.3714 179.3861 179.8967 -0.3459 0.7587 -178.9974 -179.4857 0.7581 129.0884 -51.1793 -50.6715 129.0608 -0.2766 179.1065 -179.9982 -0.6152 -0.0639 179.7389 -179.4222 0.3805 -179.7173 0.4317 0.4655 -179.3856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">188</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 51159 LenC2= 8626 LenP2D= 28542.</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= 216 RedAO= T EigKep= 4.62D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 12 out of a maximum of 188</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="90">0.00051 0.00427 0.00428 0.00551 0.01280 0.01299 0.01381 0.01442 0.01516 0.01697 0.01781 0.01816 0.01838 0.01945 0.02062 0.02073 0.02120 0.02147 0.02156 0.02195 0.02475 0.02916 0.04348 0.04508 0.05580 0.05585 0.05749 0.05755 0.06093 0.08090 0.12322 0.13696 0.15732 0.15995 0.15999 0.16000 0.16000 0.16001 0.16010 0.16013 0.16039 0.16058 0.16116 0.16340 0.18630 0.21004 0.22508 0.22906 0.23637 0.23727 0.24192 0.24864 0.25004 0.25154 0.26060 0.26463 0.27718 0.29441 0.29500 0.29872 0.33748 0.33798 0.33945 0.34003 0.34093 0.34207 0.34530 0.34669 0.34701 0.34956 0.35193 0.35339 0.35768 0.36160 0.36894 0.37369 0.39689 0.40936 0.41818 0.42724 0.43643 0.44918 0.46192 0.46422 0.49280 0.51168 0.55491 0.57972 0.87940 1.00339</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.53585897D-08.</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">0.00106680 0.00000076</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="178">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 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 A54 A55 A56 A57 A58 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="178">2.37324 2.39471 2.67067 2.65872 1.92838 2.58659 2.55742 2.69668 1.93693 2.88608 2.94800 2.93693 2.93569 2.68624 2.64399 2.66150 2.08817 2.08662 2.08645 2.08820 2.08644 2.08655 2.69895 2.06961 2.66430 2.06918 2.69146 2.80726 2.06646 2.74468 2.60691 2.06653 2.76598 2.06602 1.95563 2.18846 2.13910 2.04050 2.25024 1.99844 2.03448 1.78637 1.97089 1.97363 1.89884 1.90158 1.92547 1.90824 2.28171 2.09323 1.90296 2.25821 2.12201 2.19094 2.22069 1.87156 1.92328 1.91328 1.94554 1.89813 1.88945 1.89323 1.92269 1.94584 1.91288 1.89019 1.89821 1.89312 2.09307 2.07993 2.11008 2.05751 2.12439 2.10128 2.07343 2.12140 2.08834 2.12710 2.09470 2.06139 2.03694 2.10030 2.14593 2.11327 2.08607 2.08373 2.10899 2.13468 2.03949 2.10393 2.22622 1.95303 -0.00169 3.13889 3.14048 -0.00213 3.14009 -0.00244 -0.00205 3.13860 0.00799 3.14074 3.13664 0.00100 3.13417 -0.01122 0.00158 3.13937 -0.00627 3.13974 2.03209 -1.10509 -2.04913 1.09688 -3.13737 0.00519 1.05636 -2.08428 -1.04353 2.09902 1.20715 -2.98757 -0.89117 -3.10541 -1.01694 1.07946 -1.02035 1.06811 -3.11867 -1.20406 0.89499 2.99118 3.10533 -1.07881 1.01738 1.02194 3.12098 -1.06601 0.00520 -3.13547 -3.14025 0.00226 3.13854 0.01231 0.00176 -3.12447 3.13932 0.00128 -0.00340 -3.14145 -0.00444 -3.14122 3.12152 -0.01526 0.00059 -3.14159 3.13868 -0.00349 0.00329 -3.13773 3.14016 -0.00086 2.96955 -0.17817 -0.16719 2.96828 -0.00535 3.11969 -3.14061 -0.01557 0.00146 3.13480 -3.12360 0.00974 -3.13991 0.00582 0.00950 -3.12796</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="178">0.00000 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="178">0.00003 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00002 0.00004 0.00002 0.00004 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00006 -0.00005 -0.00004 0.00003 -0.00014 0.00008 -0.00015 0.00007 0.00007 0.00002 0.00012 0.00007 0.00010 0.00005 -0.00007 -0.00004 -0.00011 -0.00009 -0.00009 -0.00006 -0.00003 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00005 -0.00003 -0.00001 0.00004 -0.00006 -0.00001 -0.00011 0.00004 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00013 0.00007 0.00000 -0.00002 0.00004 0.00002 -0.00003 -0.00001 0.00003 0.00005 0.00120 0.00113 0.00115 0.00107 -0.00003 0.00006 0.00005 0.00013 0.00005 0.00009 -0.00003 0.00000 0.00017 -0.00007 0.00013 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="178">0.00000 0.00002 0.00002 0.00000 0.00000 0.00006 -0.00001 -0.00009 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00005 0.00001 -0.00001 -0.00006 0.00007 0.00001 0.00002 -0.00004 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00007 -0.00005 0.00001 0.00001 -0.00002 -0.00007 -0.00001 0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00005 -0.00007 0.00002 -0.00001 0.00001 -0.00005 -0.00003 0.00002 -0.00001 0.00005 0.00002 0.00004 -0.00009 -0.00009 0.00013 -0.00005 -0.00017 0.00009 -0.00003 -0.00004 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00006 0.00007 0.00005 0.00006 0.00007 0.00005 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00005 0.00075 0.00053 0.00077 0.00055 -0.00016 -0.00017 0.00007 0.00006 0.00002 0.00000 0.00003 0.00001 0.00000 0.00013 0.00002 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="178">0.00003 0.00003 0.00006 -0.00004 -0.00001 0.00008 0.00002 -0.00012 -0.00001 -0.00001 -0.00008 -0.00001 0.00004 0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 0.00000 -0.00001 -0.00006 0.00008 0.00001 0.00005 -0.00005 0.00007 -0.00003 -0.00004 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00002 -0.00006 -0.00003 0.00009 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00006 0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00004 -0.00001 0.00008 0.00003 -0.00002 -0.00014 -0.00013 0.00015 -0.00019 -0.00009 -0.00007 0.00003 0.00003 -0.00001 0.00014 0.00010 0.00008 0.00004 -0.00006 -0.00001 -0.00015 -0.00010 -0.00013 -0.00007 -0.00002 -0.00001 -0.00004 0.00006 0.00007 0.00005 0.00004 0.00005 0.00003 0.00003 0.00003 0.00001 0.00006 0.00006 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00005 -0.00003 -0.00009 0.00003 -0.00004 0.00003 -0.00004 0.00003 0.00000 0.00009 0.00006 -0.00003 0.00000 0.00004 0.00007 0.00000 -0.00003 0.00003 0.00000 0.00195 0.00166 0.00192 0.00163 -0.00018 -0.00011 0.00012 0.00019 0.00007 0.00008 0.00000 0.00001 0.00016 0.00005 0.00015 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="178">2.37327 2.39474 2.67073 2.65868 1.92837 2.58666 2.55744 2.69656 1.93692 2.88607 2.94791 2.93691 2.93573 2.68625 2.64397 2.66146 2.08815 2.08662 2.08644 2.08818 2.08644 2.08654 2.69898 2.06960 2.66430 2.06918 2.69146 2.80727 2.06646 2.74471 2.60687 2.06651 2.76598 2.06601 1.95561 2.18843 2.13915 2.04050 2.25022 1.99837 2.03456 1.78638 1.97094 1.97359 1.89891 1.90155 1.92543 1.90824 2.28175 2.09319 1.90294 2.25820 2.12205 2.19092 2.22067 1.87159 1.92328 1.91327 1.94555 1.89814 1.88946 1.89321 1.92268 1.94584 1.91285 1.89020 1.89824 1.89312 2.09310 2.07988 2.11010 2.05750 2.12438 2.10130 2.07341 2.12145 2.08831 2.12711 2.09471 2.06137 2.03688 2.10027 2.14602 2.11328 2.08608 2.08371 2.10897 2.13468 2.03950 2.10394 2.22617 1.95307 -0.00166 3.13891 3.14047 -0.00214 3.14014 -0.00244 -0.00197 3.13863 0.00798 3.14060 3.13651 0.00116 3.13399 -0.01131 0.00152 3.13940 -0.00625 3.13973 2.03223 -1.10499 -2.04905 1.09692 -3.13743 0.00517 1.05620 -2.08438 -1.04365 2.09895 1.20713 -2.98758 -0.89120 -3.10535 -1.01687 1.07951 -1.02031 1.06816 -3.11864 -1.20403 0.89502 2.99120 3.10539 -1.07875 1.01743 1.02195 3.12100 -1.06601 0.00517 -3.13550 -3.14025 0.00226 3.13855 0.01226 0.00173 -3.12456 3.13935 0.00124 -0.00338 -3.14149 -0.00441 -3.14122 3.12162 -0.01519 0.00056 -3.14159 3.13872 -0.00343 0.00329 -3.13776 3.14019 -0.00086 2.97150 -0.17651 -0.16527 2.96991 -0.00553 3.11958 -3.14049 -0.01538 0.00153 3.13488 -3.12361 0.00975 -3.13974 0.00587 0.00965 -3.12792</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">0.000046 0.000007 0.006764 0.001067</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">-2.171782e-08</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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 19 8 9 26 5 16 19 32 7 9 10 11 8 12 13 20 21 22 23 24 25 14 27 15 28 15 16 29 17 18 30 19 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2559 1.2672 1.4133 1.4069 1.0205 1.3688 1.3533 1.427 1.025 1.5272 1.56 1.5542 1.5535 1.4215 1.3991 1.4084 1.105 1.1042 1.1041 1.105 1.1041 1.1042 1.4282 1.0952 1.4099 1.095 1.4243 1.4855 1.0935 1.4524 1.3795 1.0936 1.4637 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">8 8 9 5 4 4 19 7 7 7 9 9 10 6 6 8 3 3 7 1 1 3 6 6 6 20 20 21 6 6 6 23 23 24 7 7 14 8 8 15 12 12 15 13 13 14 4 4 14 16 16 18 17 17 19 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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="58">9 26 26 16 19 32 32 9 10 11 10 11 11 8 12 12 7 13 13 3 6 6 20 21 22 21 22 22 23 24 25 24 25 25 14 27 27 15 28 28 15 16 16 14 29 29 14 17 17 18 30 30 19 31 31 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">112.0492 125.3896 122.5612 116.9122 128.9291 114.5019 116.5672 102.3514 112.9237 113.0808 108.7955 108.9524 110.3214 109.3341 130.7321 119.9333 109.0315 129.3861 121.5824 125.5315 127.236 107.2324 110.196 109.6231 111.4715 108.7546 108.2574 108.474 110.1623 111.4885 109.5999 108.2998 108.7593 108.4678 119.9242 119.171 120.8988 117.8866 121.7186 120.3945 118.799 121.5471 119.6533 121.8739 120.0172 118.1089 116.7079 120.3383 122.9528 121.0812 119.5232 119.3888 120.8361 122.3081 116.8542 120.5462 127.5532 111.9002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">9 9 26 26 8 8 26 26 16 16 5 5 4 4 32 32 9 9 10 10 11 11 7 7 10 10 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 12 12 6 6 8 8 3 3 7 7 7 7 27 27 8 8 28 28 12 12 16 16 12 12 15 15 4 4 14 14 16 16 30 30 17 17 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">8 8 8 8 9 9 9 9 5 5 16 16 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">7 13 7 13 1 6 1 6 19 32 14 17 2 18 2 18 8 12 8 12 8 12 1 3 1 3 1 3 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 13 3 13 14 27 14 27 15 28 15 28 15 16 15 16 14 29 14 29 13 29 13 29 4 17 4 17 18 30 18 30 19 31 19 31 2 5 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-0.0966 179.845 179.9362 -0.1221 179.9141 -0.1397 -0.1176 179.8286 0.458 179.9511 179.7164 0.0575 179.575 -0.643 0.0907 179.8727 -0.3595 179.8937 116.43 -63.3168 -117.4066 62.8466 -179.7579 0.2971 60.5248 -119.4202 -59.7898 120.2652 69.1646 -171.1752 -51.06 -177.9267 -58.2665 61.8487 -58.4619 61.1982 -178.6866 -68.9873 51.2793 171.3822 177.9222 -61.8112 58.2917 58.5526 178.8192 -61.0779 0.2981 -179.649 -179.9233 0.1296 179.8252 0.7052 0.1008 -179.0191 179.8698 0.0731 -0.195 -179.9917 -0.2544 -179.9786 178.85 -0.8742 0.0337 -179.9997 179.8333 -0.2002 0.1885 -179.7787 179.918 -0.0491 170.1427 -10.2082 -9.5792 170.0699 -0.3068 178.7448 -179.9436 -0.892 0.0835 179.6109 -178.9693 0.558 -179.9035 0.3333 0.5443</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="5.277091"
                                 y3="-0.17339"
                                 z3="0.022199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.982967"
                                 y3="-0.620558"
                                 z3="0.266076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.491734"
                                 y3="1.268141"
                                 z3="-0.23804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.832904"
                                 y3="0.894138"
                                 z3="0.758845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.142217"
                                 y3="0.591801"
                                 z3="0.821198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.922353"
                                 y3="-1.041327"
                                 z3="0.190322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.685702"
                                 y3="-0.171974"
                                 z3="0.029718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.076201"
                                 y3="1.183008"
                                 z3="-0.21676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.08431"
                                 y3="-0.011093"
                                 z3="-0.003291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.026295"
                                 y3="-1.6351"
                                 z3="1.591715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.024676"
                                 y3="-2.102283"
                                 z3="-0.901228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.34998"
                                 y3="-0.503855"
                                 z3="0.093844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.1396"
                                 y3="2.194177"
                                 z3="-0.39374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.612495"
                                 y3="0.518358"
                                 z3="-0.093124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.21803"
                                 y3="1.841434"
                                 z3="-0.324258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.047372"
                                 y3="0.170935"
                                 z3="-0.035713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.56729"
                                 y3="-0.928308"
                                 z3="-0.835919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.884544"
                                 y3="-1.23082"
                                 z3="-0.769404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.790324"
                                 y3="-0.471437"
                                 z3="0.094158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.247129"
                                 y3="-2.386921"
                                 z3="1.764426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.998251"
                                 y3="-2.124407"
                                 z3="1.74688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.915625"
                                 y3="-0.869043"
                                 z3="2.37016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.249029"
                                 y3="-2.868174"
                                 z3="-0.785434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.911819"
                                 y3="-1.670761"
                                 z3="-1.9038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.998366"
                                 y3="-2.612054"
                                 z3="-0.870386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.004694"
                                 y3="2.12402"
                                 z3="-0.39095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.036333"
                                 y3="-1.527008"
                                 z3="0.294363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.435151"
                                 y3="3.22329"
                                 z3="-0.57516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.976222"
                                 y3="2.617813"
                                 z3="-0.449577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.875619"
                                 y3="-1.475009"
                                 z3="-1.479703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.344735"
                                 y3="-2.037514"
                                 z3="-1.342971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.69372"
                                 y3="1.186922"
                                 z3="1.457056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-7,15,17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,13,17,18,12,14,7,16,8,19,9,6,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32O1O1NN2NCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s3s7;s1s3s6;s6;s6;s7;s8;s12;s13s14;s4s14;s16;s17;s2s5s18;s10;s10;s10;s11;s11;s11;s3;s12;s13;s15;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 11.271572 0.000000 2.309380 9.674258 0.000000 8.213056 3.529876 6.413634 0.000000 9.484054 2.272957 7.736707 1.345212 0.000000 2.515228 8.915577 2.416885 6.098543 7.278273 0.000000 3.591397 7.685413 2.325377 4.699577 5.930804 1.520156 0.000000 3.484625 8.272616 1.418250 5.013438 6.332109 2.414406 1.431509 0.000000 1.204042 10.089305 1.429228 7.017702 8.289693 1.564932 2.404224 2.346049 0.000000 3.109029 9.162610 3.463155 6.435909 7.545883 1.525540 2.525423 3.480660 2.510147 0.000000 3.105917 9.203029 3.466658 6.785693 7.847878 1.525641 2.526975 3.487297 2.510416 2.536341 0.000000 4.938701 6.336363 3.622256 3.539401 4.680741 2.629693 1.377828 2.433479 3.767953 3.268944 3.270954 0.000000 4.785103 7.686940 2.532651 4.335821 5.651661 3.740030 2.464998 1.389606 3.699592 4.707973 4.719176 2.853176 0.000000 5.931192 5.501647 4.174670 2.407754 3.646960 3.874030 2.402781 2.772387 4.727406 4.551577 4.555195 1.416416 2.443067 0.000000 5.863097 6.296380 3.754790 2.984635 4.274681 4.293845 2.793440 2.389263 4.695211 5.126684 5.138185 2.449046 1.404427 1.399841 0.000000 7.332781 4.025723 5.650353 1.330942 2.302129 5.120433 3.749361 4.249815 6.134469 5.626045 5.625150 2.493877 3.791897 1.477454 2.494056 0.000000 7.927205 3.602215 6.472528 2.436213 2.745389 5.585886 4.405600 5.138387 6.765969 6.138498 5.714242 3.091130 4.866875 2.542796 3.667736 1.455672 0.000000 9.256368 2.418267 7.806192 2.820805 2.432767 6.876833 5.726028 6.454647 8.097981 7.314234 6.965210 4.382336 6.092106 3.771377 4.804188 2.424545 1.353180 0.000000 10.072083 1.214162 8.469296 2.477518 1.441910 7.734301 6.483266 7.069867 8.887100 8.043402 8.045165 5.140406 6.519781 4.297560 5.141042 2.820158 2.452683 1.463844 0.000000 4.137118 8.549829 4.349528 6.130520 7.112398 2.178154 2.868868 4.086405 3.484913 1.096432 2.791292 3.152135 5.183701 4.479798 5.321522 5.312802 5.662859 6.734558 7.482287 0.000000 2.901107 10.201914 3.963061 7.533426 8.631448 2.180250 3.479730 4.299901 2.745287 1.099180 2.821491 4.320717 5.603955 5.623949 6.147726 6.707890 7.155965 8.322778 9.094111 1.770777 0.000000 3.401966 9.147341 3.420843 6.225008 7.372007 2.186646 2.734280 3.407008 2.781218 1.097756 3.497821 3.449277 4.491851 4.521093 4.942304 5.612586 6.351757 7.498669 8.044870 1.765716 1.771015 0.000000 4.133194 8.597861 4.353511 6.508904 7.443166 2.177805 2.872508 4.094549 3.484669 2.788450 1.096187 3.157455 5.197274 4.487339 5.336616 5.315762 5.192548 6.348378 7.488025 2.594878 3.166320 3.794555 0.000000 3.397956 9.215666 3.427565 6.831561 7.893303 2.186697 2.736461 3.418824 2.782295 3.497571 1.097314 3.451850 4.512071 4.526763 4.962502 5.610273 5.631362 6.904415 8.046939 3.796127 3.835830 4.348506 1.767436 0.000000 2.894638 10.241319 3.963893 7.849460 8.910400 2.179470 3.480315 4.304003 2.743034 2.821578 1.099495 4.322611 5.612450 5.627047 6.157094 6.707656 6.778202 8.003641 9.096904 3.171711 2.662307 3.835564 1.770027 1.770469 0.000000 2.658529 10.378717 1.009474 7.041831 8.377897 3.395403 3.290330 2.152889 2.171480 4.361102 4.368347 4.527437 2.865954 4.897477 4.232694 6.369320 7.259868 8.581274 9.182814 5.299365 4.755995 4.215237 5.306598 4.228883 4.760283 0.000000 5.419585 6.087235 4.476171 3.782884 4.714572 2.928450 2.150947 3.430232 4.332749 3.261086 3.269644 1.088772 3.941815 2.180515 3.434209 2.708097 2.900833 4.073402 4.944788 2.790727 4.261864 3.610010 2.803696 3.622293 4.269856 5.435766 0.000000 5.162826 8.397102 2.857585 5.041906 6.323099 4.580905 3.457813 2.168443 4.219752 5.552571 5.567283 3.939133 1.085973 3.426641 2.169213 4.662171 5.772633 6.940892 7.270181 6.132490 6.368612 5.254893 6.149191 5.281815 6.380319 2.800871 5.027732 0.000000 6.864205 6.005556 4.672151 2.806886 3.967760 5.384948 3.885676 3.380851 5.720079 6.186621 6.204070 3.434957 2.158538 2.160340 1.092394 2.702935 3.905859 4.834522 4.938268 6.351312 7.215155 5.937639 6.372684 5.968542 7.230153 5.005676 4.331080 2.489396 0.000000 7.423691 4.544022 6.154273 3.397109 3.834490 5.098784 4.081576 4.927166 6.312178 5.786882 4.974032 2.893524 4.871733 2.737078 3.883484 2.196301 1.091672 2.144745 3.461170 5.324754 6.733120 6.176136 4.408587 4.810170 6.013970 6.979719 2.608750 5.818368 4.315237 0.000000 9.895362 2.698259 8.576624 3.911246 3.411442 7.493594 6.459929 7.271075 8.772111 7.943954 7.382923 5.143627 6.991865 4.692996 5.754451 3.444423 2.155632 1.091563 2.171747 7.295935 8.897199 8.238052 6.669225 7.287428 8.376202 9.377509 4.704810 7.853195 5.815247 2.536068 0.000000 10.164956 2.519439 8.359522 2.008944 1.030844 8.035812 6.676894 6.973773 8.978957 8.220740 8.715160 5.491446 6.202228 4.416609 4.861406 3.203708 3.775399 3.384873 2.148715 7.812952 9.305872 7.934915 8.347115 8.792379 9.767372 8.941794 5.575901 6.770506 4.416162 4.863345 4.284732 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0970110 0.1693489 0.1560372</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-10.01476 -10.01402 -9.96220 -9.96139 -9.94459 -9.94125 -9.93649 -9.92432 -9.92342 -9.92050 -9.91930 -9.91791 -9.89892 -9.89781 -0.99701 -0.99578 -0.95616 -0.88819 -0.80804 -0.78032 -0.76071 -0.75289 -0.69844 -0.68235 -0.63866 -0.62489 -0.62242 -0.60893 -0.56839 -0.54709 -0.52856 -0.51625 -0.49652 -0.48748 -0.45693 -0.43876 -0.43150 -0.42287 -0.42209 -0.41484 -0.40699 -0.40108 -0.38920 -0.37764 -0.36747 -0.36247 -0.35860 -0.35113 -0.34649 -0.34022 -0.33519 -0.33355 -0.32089 -0.30450 -0.29966 -0.28502 -0.26533 -0.24240 -0.22435 -0.22287 -0.21088 -0.19628</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.10143 -0.06253 -0.05173 -0.03613 -0.01155 0.05456 0.05683 0.06327 0.07310 0.08358 0.08853 0.10019 0.11040 0.12081 0.12443 0.12942 0.13445 0.13694 0.14280 0.14759 0.15155 0.15774 0.16873 0.17369 0.17626 0.19013 0.19184 0.19615 0.20075 0.20586 0.21518 0.22915 0.23874 0.24300 0.24534 0.25756 0.26699 0.27495 0.28057 0.28231 0.29743 0.30300 0.30605 0.30861 0.31763 0.32620 0.33600 0.34206 0.35072 0.35833 0.36381 0.37615 0.38293 0.38591 0.39264 0.39576 0.39777 0.40036 0.40471 0.41162 0.42573 0.43132 0.44064 0.44546 0.44980 0.46147 0.46528 0.46891 0.49241 0.49685 0.51663 0.53132 0.53640 0.54139 0.55303 0.57086 0.58016 0.58653 0.61387 0.62709 0.63078 0.63248 0.64513 0.65704 0.66594 0.67465 0.70450 0.73256 0.74612 0.77084 0.77851 0.78303 0.79581 0.81434 0.81481 0.83049 0.83534 0.85856 0.86822 0.88257 0.90381 0.93507 0.94512 0.95585 0.96496 0.97109 0.98761 1.00678 1.03199 1.06201 1.08716 1.09065 1.11560 1.12248 1.13382 1.16483 1.16824 1.18485 1.19970 1.23003 1.24865 1.30965 1.32842 1.34914 1.41234 1.45075 1.45635 1.48713 1.69465 1.72275 22.27616 22.41283 22.47732 22.50427 22.53102 22.57109 22.61142 22.62025 22.64285 22.68031 22.70271 22.71047 22.73841 22.80476 31.39213 31.49997 31.52366 41.55921 41.56082</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                  </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="216">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</array>
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                             dictRef="g:totaloccup"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-36.2494 24.2144 12.0350 0.3002 0.4457 0.7759</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.9460 37.1329 2.6846 14.0305 77.0102 -4.6086 -13.4546 0.7683 -10.0582 -20.3056</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9787.7238 -1007.4958 -405.7923 -140.1944 -6.5830 84.8774 -7.1124 -1.3682 18.3454 -1213.9176 -1177.3153 -248.4104 62.5116 1.0740 2.2219</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="5.351651"
                                 y3="-0.176489"
                                 z3="0.046419">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.177209"
                                 y3="-0.466353"
                                 z3="-0.004865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.503676"
                                 y3="1.301842"
                                 z3="-0.052916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.947603"
                                 y3="1.207245"
                                 z3="0.091227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-4.282726"
                                 y3="0.905658"
                                 z3="0.089501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.97239"
                                 y3="-1.024973"
                                 z3="0.078235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.716835"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 y3="0.036649"
                                 z3="0.024589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-1.819508"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.448925"
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                                 x3="-4.91405"
                                 y3="-0.368408"
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                           </atom>
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                                 y3="-2.766503"
                                 z3="-1.097801">
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                                 y3="2.168771"
                                 z3="-0.096872">
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                                 x3="0.086542"
                                 y3="-1.567575"
                                 z3="0.08956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.419387"
                                 y3="3.292988"
                                 z3="-0.180533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.004557"
                                 y3="2.637896"
                                 z3="-0.16839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.877173"
                                 y3="-2.006698"
                                 z3="-0.32318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.33607"
                                 y3="-2.46109"
                                 z3="-0.295896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.901598"
                                 y3="1.715525"
                                 z3="0.197654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-7,15,17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,13,17,18,12,14,7,16,8,19,9,6,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32O1O1NN2NCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s3s7;s1s3s6;s6;s6;s7;s8;s12;s13s14;s4s14;s16;s17;s2s5s18;s10;s10;s10;s11;s11;s11;s3;s12;s13;s15;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 11.532618 0.000000 2.368616 9.841157 0.000000 8.413938 3.638752 6.453583 0.000000 9.695057 2.341022 7.797776 1.368763 0.000000 2.526226 9.167014 2.390300 6.326870 7.507608 0.000000 3.635030 7.900082 2.308274 4.860786 6.093619 1.527247 0.000000 3.542938 8.439106 1.413259 5.043262 6.385161 2.406376 1.421495 0.000000 1.255864 10.303734 1.406932 7.158475 8.442021 1.560014 2.405287 2.338724 0.000000 3.110128 9.471084 3.471451 6.880689 7.969746 1.554155 2.568448 3.511990 2.532064 0.000000 3.107705 9.484221 3.480214 6.960925 8.036917 1.553500 2.570230 3.521681 2.534011 2.550630 0.000000 5.000115 6.540168 3.626831 3.730132 4.857028 2.660591 1.399140 2.441946 3.791087 3.329493 3.328868 0.000000 4.864708 7.794222 2.550873 4.213184 5.580190 3.751704 2.470080 1.408407 3.709757 4.758879 4.772322 2.857301 0.000000 6.029372 5.624000 4.217541 2.417738 3.669125 3.923949 2.447677 2.820936 4.776090 4.630039 4.633326 1.428223 2.477298 0.000000 5.945761 6.391322 3.775887 2.806029 4.171975 4.319756 2.812540 2.414313 4.715830 5.191388 5.201632 2.455241 1.409889 1.424260 0.000000 7.446284 4.141261 5.702349 1.353326 2.319886 5.199681 3.817508 4.306142 6.201948 5.733713 5.735468 2.542987 3.824024 1.485540 2.515736 0.000000 8.003546 3.668063 6.577577 2.434480 2.706689 5.565918 4.426758 5.256823 6.812559 5.929721 5.833968 3.030588 5.052042 2.581403 3.856286 1.452422 0.000000 9.379645 2.451387 7.935294 2.848212 2.395192 6.928763 5.804019 6.593336 8.191166 7.215527 7.138921 4.407015 6.269308 3.838221 4.977148 2.466042 1.379516 0.000000 10.267789 1.267225 8.581860 2.522814 1.427022 7.914481 6.634361 7.183228 9.037502 8.260524 8.265294 5.278953 6.584426 4.364493 5.192674 2.879630 2.472950 1.463696 0.000000 4.136448 8.875754 4.352760 6.637481 7.594863 2.195955 2.901705 4.110550 3.501827 1.105010 2.782743 3.201831 5.228146 4.544230 5.379913 5.414434 5.358311 6.564560 7.709228 0.000000 2.852627 10.525585 3.951534 7.975619 9.063429 2.187982 3.507323 4.314150 2.745946 1.104192 2.796023 4.374966 5.641512 5.697594 6.203031 6.815835 6.960517 8.233082 9.322632 1.795795 0.000000 3.416135 9.451666 3.437609 6.737555 7.851115 2.211478 2.781413 3.447712 2.803752 1.104099 3.522770 3.513754 4.551977 4.607788 5.016726 5.722427 6.078721 7.338684 8.252070 1.790119 1.791900 0.000000 4.134812 8.888306 4.359004 6.719153 7.663856 2.194958 2.901976 4.117640 3.502945 2.782784 1.105027 3.199593 5.238992 4.545921 5.388205 5.414637 5.250351 6.478598 7.712812 2.557292 3.137581 3.797763 0.000000 3.410958 9.476754 3.452816 6.880153 7.970403 2.211110 2.785721 3.465658 2.806178 3.523051 1.104097 3.514826 4.577409 4.615620 5.036760 5.727790 5.919622 7.211095 8.262727 3.798682 3.815550 4.387883 1.790610 0.000000 2.850684 10.536914 3.960083 8.045633 9.122975 2.187078 3.508482 4.322557 2.748310 2.794490 1.104154 4.374002 5.653468 5.700069 6.211887 6.816906 6.877244 8.164292 9.326293 3.135032 2.585346 3.814630 1.795830 1.791796 0.000000 2.690866 10.552118 1.020453 7.056125 8.420261 3.372064 3.289918 2.170031 2.136861 4.367742 4.378166 4.551206 2.909273 4.965148 4.279585 6.443076 7.425335 8.760909 9.306968 5.307600 4.734131 4.231869 5.315502 4.250080 4.744859 0.000000 5.445949 6.360518 4.464377 4.111650 5.020696 2.936438 2.156573 3.430644 4.335870 3.289626 3.294745 1.095192 3.952270 2.201307 3.457058 2.787074 2.713330 4.035964 5.143784 2.809431 4.289815 3.644552 2.813971 3.654651 4.292887 5.442997 0.000000 5.248950 8.477723 2.885344 4.847142 6.187598 4.596038 3.469117 2.191832 4.231764 5.608286 5.623684 3.952247 1.094964 3.466422 2.179193 4.694492 6.005950 7.154868 7.317140 6.184408 6.409366 5.320062 6.197057 5.348950 6.423709 2.852958 5.047227 0.000000 6.954732 6.034851 4.703461 2.426848 3.716658 5.412351 3.905824 3.412533 5.745031 6.254383 6.266469 3.437288 2.173967 2.166082 1.093525 2.694294 4.135212 5.030908 4.933640 6.412231 7.275177 6.017807 6.422395 6.041242 7.285931 5.066998 4.352358 2.510936 0.000000 7.466068 4.578679 6.322422 3.412767 3.799844 4.964191 4.055445 5.117280 6.339774 5.263332 5.059407 2.715253 5.206768 2.814910 4.216300 2.206981 1.093559 2.139991 3.462925 4.590399 6.229850 5.566299 4.353043 5.233305 6.055192 7.245738 2.054108 6.242943 4.728390 0.000000 9.959344 2.730104 8.699444 3.941368 3.389155 7.457614 6.483549 7.407831 8.817507 7.645702 7.514952 5.097348 7.211672 4.747558 5.970564 3.473313 2.170379 1.093292 2.187104 6.876810 8.602847 7.853939 6.729474 7.636180 8.484266 9.572702 4.528404 8.139289 6.092199 2.500678 0.000000 10.427449 2.535506 8.419177 2.021824 1.024979 8.338122 6.881017 7.017907 9.172412 8.821622 8.929964 5.718414 6.064601 4.438651 4.686046 3.219928 3.731336 3.329630 2.096502 8.502109 9.921824 8.633295 8.613092 8.825149 10.019311 8.958091 5.972601 6.525816 4.021403 4.824246 4.243527 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1135020 0.1648867 0.1484693</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= 210 210 210 211 211 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 51159 LenC2= 8571 LenP2D= 28330.</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= 216 RedAO= T EigKep= 4.17D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32.</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">-854.501478223141</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.593093843715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091615620574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.703801449633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110707605918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.194887637796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.508913811837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.581362706912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.386475069116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.772947668606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191584961693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.871640845388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098693176782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.897600733835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025959888448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899471002660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001870268825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899685538434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214535773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899717322777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031784344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899726947558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009624780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899699179226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027768332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899698927908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000251318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899699425378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000497470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899699485084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899699532517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899699534116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899699534270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899699534297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.899699534283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-854.899699534</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.516640788533e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.647827574001e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.613662688743e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   939524096 MDV=   664728157</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728157 LenY=   664681060</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=  23436 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">5.39705395e-01 2.75432534e-01 -4.07317065e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074253773 -0.021050951 0.003714763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.076034130 -0.017445376 0.004362915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020611563 -0.018463158 0.003517240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012598089 0.019094931 0.010527810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041835 -0.007612145 -0.007547675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001964563 0.013927667 -0.002541135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017564644 0.009726645 -0.001765928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012463633 -0.010817595 0.001758331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064813042 0.030387114 -0.005555014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003166475 -0.005464481 0.010776919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003575616 -0.008919631 -0.007471148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005674271 -0.001608510 -0.003315829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001030385 0.005953396 -0.000241428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011208648 -0.005375472 0.002722033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002199889 0.010375243 -0.000097101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003561756 -0.009723232 -0.009182748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021243646 0.008234102 0.005699293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023451004 -0.007137220 0.000117723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053123774 0.019900621 0.003482475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004878030 -0.003805070 -0.000644165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003969213 -0.001410443 -0.001282585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000434234 0.003941667 0.002396039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005061840 -0.003480903 0.001926824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000579197 0.002897271 -0.003963750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003797469 -0.000740747 0.001635168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008021416 0.005564980 -0.001054536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001956168 -0.004386999 0.001057001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639349 0.005758659 -0.001229108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002366825 -0.000319595 -0.000069906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000666481 -0.001120656 -0.001681076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000440652 -0.000998633 -0.001275047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000828184 -0.005881479 -0.004776357</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076034130</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016224580</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917447432664</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917512802874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065370211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917513095429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000292555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917537993466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024898036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917535993378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917538502548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002509170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917538460601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917538510094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917538514398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917538514588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917538514677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917538514640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</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">-854.917538515</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.508440614059e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.619929866163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.600104054841e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   939524096 MDV=   664728157</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728157 LenY=   664681060</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.755825 -18.743507 -14.088258 -14.064423 -14.056922 -10.016582 -10.015943 -9.973449 -9.969817 -9.950553 -9.945927 -9.943141 -9.936463 -9.929973 -9.929441 -9.928382 -9.922223 -9.903214 -9.903073 -0.981596 -0.969164 -0.935181 -0.895471 -0.809064 -0.781442 -0.757238 -0.754472 -0.700788 -0.684414 -0.634177 -0.630238 -0.625606 -0.613654 -0.574153 -0.549126 -0.528692 -0.516981 -0.500004 -0.486989 -0.456964 -0.439501 -0.425015 -0.422328 -0.420412 -0.418163 -0.404907 -0.399668 -0.391567 -0.374507 -0.364835 -0.360236 -0.359199 -0.352602 -0.347565 -0.345037 -0.332459 -0.328195 -0.319037 -0.306318 -0.304564 -0.281317 -0.268781 -0.244355 -0.230572 -0.221038 -0.212020 -0.196701 -0.111585 -0.079212 -0.058211 -0.042661 -0.006889 0.048391 0.052732 0.056273 0.061855 0.077902 0.090363 0.101598 0.106043 0.107426 0.120480 0.121638 0.126200 0.134300 0.141545 0.146709 0.149226 0.156943 0.162129 0.168718 0.172062 0.181965 0.189316 0.196317 0.202644 0.206854 0.213991 0.226388 0.236826 0.241065 0.241858 0.252341 0.262395 0.269232 0.275720 0.277818 0.292801 0.300670 0.305325 0.311103 0.317622 0.320592 0.324453 0.335373 0.339671 0.346401 0.352432 0.360228 0.365148 0.378036 0.383867 0.384309 0.390182 0.392336 0.393369 0.408567 0.417286 0.422091 0.426952 0.434940 0.449173 0.454205 0.458560 0.483107 0.489552 0.491862 0.493043 0.494950 0.526186 0.529269 0.541649 0.551356 0.576832 0.586745 0.593742 0.608891 0.616425 0.625719 0.631590 0.640115 0.665256 0.673785 0.704896 0.731374 0.760818 0.771469 0.784224 0.785053 0.809839 0.811021 0.817070 0.830103 0.851370 0.867775 0.874771 0.893384 0.913408 0.931659 0.939808 0.942856 0.954361 0.971820 0.992202 1.002688 1.041281 1.055268 1.085032 1.100702 1.106597 1.136932 1.137458 1.149150 1.174840 1.203434 1.232717 1.238950 1.260784 1.300992 1.316814 1.343531 1.418882 1.460606 1.479343 1.491790 1.696252 1.726206 22.265414 22.415089 22.466517 22.493953 22.525247 22.565494 22.601415 22.613610 22.636060 22.686700 22.687922 22.714911 22.740103 22.793477 31.390614 31.486690 31.520734 41.557041 41.561265</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.117080 29.117782 22.045138 22.046549 22.043974 15.956974 15.956279 15.953635 15.954022 15.953894 15.957506 15.953951 15.954163 15.952073 15.953325 15.954679 15.954521 15.956460 15.956482 2.091134 2.440919 2.503338 2.060988 1.736616 1.753712 1.562155 1.733942 1.702640 1.679231 1.348063 1.577866 1.528092 1.762305 1.636557 1.596758 1.390281 1.643692 1.383562 1.537112 1.402371 1.393344 1.366050 1.207881 1.289111 1.382775 1.177482 1.494677 1.518771 2.088371 1.072092 1.185506 1.924360 1.829736 1.261722 1.375858 1.490204 1.438409 1.240525 1.417817 1.439523 1.520856 2.026462 1.199021 1.803229 2.329364 2.327331 1.811735 1.745018 1.763389 1.519157 2.028114 1.907524 1.367668 2.004929 1.462148 1.288441 1.327885 1.306075 1.883757 1.811587 1.599996 1.458087 1.167357 1.337051 1.444943 1.563816 1.367691 1.271042 1.767887 1.139089 1.170178 1.483507 1.430635 1.113091 1.623602 1.294091 1.429133 1.561284 1.699968 1.653348 1.701997 1.436099 1.496012 1.729379 1.344455 1.759773 1.517813 2.163891 2.017759 1.255913 1.410464 1.703248 1.969719 1.528375 1.653600 1.596611 1.638024 1.890167 1.729035 1.611521 2.083454 1.827229 2.122541 1.981800 2.218353 1.661300 2.635592 2.363976 2.010085 1.802280 2.103814 2.190473 1.962980 1.990886 1.900888 2.021256 2.627356 2.379037 2.587851 2.043359 2.231917 2.363553 2.791533 2.088665 2.260236 2.320047 2.397054 3.106924 1.980858 2.323153 2.509163 2.396476 2.293593 2.492184 2.173469 2.416298 2.576781 2.611874 2.451120 2.540464 2.500554 2.794164 2.778246 2.699721 2.442893 2.843512 2.788508 2.727835 2.901440 3.175070 2.939536 2.896993 2.950610 2.920329 2.847890 2.799567 2.705203 2.841247 2.658292 2.775024 2.682150 2.776981 2.689319 2.905974 2.800492 2.753397 2.583968 2.868209 3.397520 2.999789 3.422994 2.924672 3.943731 3.135096 3.843004 5.165837 5.196499 57.412682 57.407169 57.398369 57.405162 57.403501 57.408784 57.393234 57.398026 57.405758 57.398483 57.400076 57.392637 57.397965 57.386583 80.092058 80.073098 80.048582 105.843167 105.841900</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.508440614059D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3211.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-13T18:33:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.170618 -0.229516 -0.439296 0.025978 -0.416478 0.031957 0.335452 0.251530 0.067647 -0.727061 -0.730087 -0.598935 -0.350514 0.430839 -0.399186 -0.076652 -0.228984 -0.308151 0.183996 0.218728 0.245148 0.235633 0.217194 0.233867 0.246555 0.313502 0.263332 0.245168 0.256309 0.258413 0.262913 0.351317</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">-10.01658 -10.01594 -9.97345 -9.96982 -9.95055 -9.94593 -9.94314 -9.93646 -9.92997 -9.92944 -9.92838 -9.92222 -9.90321 -9.90307 -0.98160 -0.96916 -0.93518 -0.89547 -0.80906 -0.78144 -0.75724 -0.75447 -0.70079 -0.68441 -0.63418 -0.63024 -0.62561 -0.61365 -0.57415 -0.54913 -0.52869 -0.51698 -0.50000 -0.48699 -0.45696 -0.43950 -0.42501 -0.42233 -0.42041 -0.41816 -0.40491 -0.39967 -0.39157 -0.37451 -0.36483 -0.36024 -0.35920 -0.35260 -0.34756 -0.34504 -0.33246 -0.32819 -0.31904 -0.30632 -0.30456 -0.28132 -0.26878 -0.24435 -0.23057 -0.22104 -0.21202 -0.19670</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.11159 -0.07921 -0.05821 -0.04266 -0.00689 0.04839 0.05273 0.05627 0.06185 0.07790 0.09036 0.10160 0.10604 0.10743 0.12048 0.12164 0.12620 0.13430 0.14155 0.14671 0.14923 0.15694 0.16213 0.16872 0.17206 0.18196 0.18932 0.19632 0.20264 0.20685 0.21399 0.22639 0.23683 0.24107 0.24186 0.25234 0.26240 0.26923 0.27572 0.27782 0.29280 0.30067 0.30533 0.31110 0.31762 0.32059 0.32445 0.33537 0.33967 0.34640 0.35243 0.36023 0.36515 0.37804 0.38387 0.38431 0.39018 0.39234 0.39337 0.40857 0.41729 0.42209 0.42695 0.43494 0.44917 0.45420 0.45856 0.48311 0.48955 0.49186 0.49304 0.49495 0.52619 0.52927 0.54165 0.55136 0.57683 0.58674 0.59374 0.60889 0.61642 0.62572 0.63159 0.64012 0.66526 0.67379 0.70490 0.73137 0.76082 0.77147 0.78422 0.78505 0.80984 0.81102 0.81707 0.83010 0.85137 0.86777 0.87477 0.89338 0.91341 0.93166 0.93981 0.94286 0.95436 0.97182 0.99220 1.00269 1.04128 1.05527 1.08503 1.10070 1.10660 1.13693 1.13746 1.14915 1.17484 1.20343 1.23272 1.23895 1.26078 1.30099 1.31681 1.34353 1.41888 1.46061 1.47934 1.49179 1.69625 1.72621 22.26541 22.41509 22.46652 22.49395 22.52525 22.56549 22.60142 22.61361 22.63606 22.68670 22.68792 22.71491 22.74010 22.79348 31.39061 31.48669 31.52073 41.55704 41.56127</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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>
                        </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="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13252 0.85915 0.97624 0.84946 1.05027 1.30122 1.02508 0.21458 0.43171 0.37403 1.13253 0.85917 0.97446 0.85895 1.02431 1.29812 1.04894 0.21824 0.46464 0.38879 1.15916 0.83107 0.82765 0.73281 0.97271 0.99107 1.15588 0.11332 0.15603 0.47223 1.15994 0.83004 0.90201 0.79178 0.83166 1.15087 0.86824 -0.04911 0.26485 0.26931 1.15930 0.83099 0.84272 0.73812 0.92732 1.00971 1.12418 0.10702 0.23290 0.43614 1.17432 0.81385 0.71838 0.60109 0.84428 0.87521 0.87411 0.04066 0.02167 0.02956 1.17431 0.81381 0.74730 0.43834 0.92494 0.89244 0.79464 -0.10272 -0.21638 0.21471 1.17436 0.81390 0.76309 0.34280 0.82146 0.95731 0.80529 -0.04297 -0.08237 0.20175 1.17459 0.81393 0.79105 0.26169 0.88912 0.85428 0.72136 0.07881 0.18134 0.16793 1.17426 0.81426 0.72589 0.70961 0.93709 0.90073 0.86429 0.22108 0.20357 0.14901 1.17426 0.81426 0.72589 0.70955 0.93662 0.88866 0.87706 0.22067 0.18839 0.16498 1.17432 0.81388 0.74369 0.60189 0.92161 0.93616 0.77190 0.15024 0.21904 0.24524 1.17432 0.81410 0.74418 0.53977 0.91232 0.92981 0.79341 0.03745 0.14009 0.25848 1.17432 0.81389 0.75040 0.44077 0.89060 0.92054 0.80300 -0.14502 -0.29573 0.22516 1.17438 0.81402 0.75195 0.58462 0.93609 0.92905 0.74491 0.09702 0.11562 0.22251 1.17433 0.81387 0.75959 0.45741 0.90917 0.87493 0.80321 -0.07616 0.07250 0.22385 1.17440 0.81400 0.75869 0.50642 0.94679 0.92278 0.74108 0.01296 0.09643 0.22705 1.17440 0.81404 0.75713 0.55222 0.91965 0.93905 0.74836 -0.00986 0.16651 0.23175 1.17451 0.81410 0.79018 0.22399 0.88131 0.85212 0.76850 0.05348 0.08890 0.17273 0.51032 0.27882 0.50744 0.24637 0.51015 0.25871 0.51039 0.27973 0.51018 0.25895 0.50743 0.24616 0.48753 0.19043 0.51759 0.25644 0.51352 0.24596 0.51177 0.20915 0.51559 0.25562 0.50892 0.23047 0.48737 0.16293</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.214265 -0.268143 -0.411930 -0.019584 -0.408387 0.006864 0.318600 0.245365 0.065869 -0.699797 -0.700345 -0.577965 -0.343911 0.422093 -0.370161 -0.012678 -0.200599 -0.293253 0.180182 0.210864 0.246187 0.231139 0.209873 0.230866 0.246410 0.322038 0.225965 0.240523 0.279084 0.228781 0.260609 0.349708</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">6.86708716e-01 2.76205588e-01 -9.40955828e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7454 0.7020 -0.2392</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8965</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.5234 -92.4931 -112.2604</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2993 -0.2679 0.0150</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-40.7644 30.2658 10.4986 1.2993 -0.2679 0.0150</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">82.8119 26.5974 4.9645 4.5904 79.1448 -0.1848 1.3172 0.7364 -2.0290 -4.8930</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10535.1158 -1076.0030 -289.9562 -115.2870 -63.6517 138.6547 5.3440 -36.1222 8.1880 -1206.3924 -1284.0866 -265.5193 13.4487 -11.1204 12.9531</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">-854.9175385</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.743E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.794E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-30.307342,22.5019061,7.8054359,0.9659677,-0.1991837,0.0111377</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H13N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6867087 0.2762056 -0.0940956</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.35165108"
                        y3="-0.17648934"
                        z3="0.04641938">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000162 0.000001074 0.000004614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014706 -0.000010651 0.000004460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000042744 0.000000383 0.000004761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000046077 0.000018129 -0.000007785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000085668 -0.000052731 -0.000012467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018707 0.000022269 0.000020811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002634 -0.000027610 -0.000001382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000044428 0.000018369 -0.000002208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024820 -0.000015041 -0.000013552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006733 -0.000006408 -0.000004737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004564 -0.000009797 -0.000004151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014782 0.000004171 -0.000005880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012483 -0.000006736 -0.000003958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010574 0.000013408 -0.000007151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000578 -0.000003515 0.000003683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012822 0.000003080 0.000022470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000033105 -0.000020945 -0.000001075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000020127 -0.000008732 0.000003306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000049289 0.000060401 -0.000007589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002488 0.000003294 0.000001623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001075 0.000001665 0.000003235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000615 -0.000001152 0.000000502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002051 0.000004786 0.000002925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001626 -0.000002752 0.000002466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000604 0.000001297 0.000002045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000009308 -0.000001502 -0.000001473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000347 0.000003706 0.000003325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002544 -0.000003394 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001032 -0.000001600 -0.000002217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001622 0.000005038 -0.000005429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002843 0.000004433 0.000000133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013030 0.000007063 0.000000762</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.17720946"
                        y3="-0.46635277"
                        z3="-0.00486526"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.50367601"
                        y3="1.30184187"
                        z3="-0.05291588"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.94760307"
                        y3="1.20724453"
                        z3="0.09122682"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.28272649"
                        y3="0.90565836"
                        z3="0.08950091"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.97239039"
                        y3="-1.02497287"
                        z3="0.07823516"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.71683517"
                        y3="-0.15800903"
                        z3="0.01161147"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.09337301"
                        y3="1.2108077"
                        z3="-0.06055026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.11419763"
                        y3="0.03664881"
                        z3="0.0245893"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0895034"
                        y3="-1.8195079"
                        z3="1.40879751"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.11638023"
                        y3="-1.98263754"
                        z3="-1.13646901"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.36277406"
                        y3="-0.51025971"
                        z3="0.01727225"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.13185364"
                        y3="2.23792456"
                        z3="-0.12475454"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.63814071"
                        y3="0.50622547"
                        z3="-0.05164628"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.22882092"
                        y3="1.86870144"
                        z3="-0.11971472"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.08583044"
                        y3="0.17304713"
                        z3="-0.04760709"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.58474587"
                        y3="-1.18342084"
                        z3="-0.191165"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.93844767"
                        y3="-1.44892465"
                        z3="-0.18318399"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.91405021"
                        y3="-0.36840762"
                        z3="-0.03123614"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.31277882"
                        y3="-2.60416289"
                        z3="1.45420423"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.08239299"
                        y3="-2.29896336"
                        z3="1.46823851"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.96646965"
                        y3="-1.15985856"
                        z3="2.28558763"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.33846983"
                        y3="-2.7665027"
                        z3="-1.09780051"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.01513448"
                        y3="-1.4406365"
                        z3="-2.09303272"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.10889322"
                        y3="-2.46580886"
                        z3="-1.111582"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.04017062"
                        y3="2.16877058"
                        z3="-0.0968716"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.08654185"
                        y3="-1.56757521"
                        z3="0.08955952"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.41938744"
                        y3="3.29298809"
                        z3="-0.18053334"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.00455731"
                        y3="2.63789593"
                        z3="-0.16838964"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.87717339"
                        y3="-2.00669801"
                        z3="-0.32318045"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.33607033"
                        y3="-2.46109001"
                        z3="-0.29589582"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.90159766"
                        y3="1.7155249"
                        z3="0.19765358"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.1686999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-7,15,17H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,13,17,18,12,14,7,16,8,19,9,6,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32O1O1NN2NCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s3s7;s1s3s6;s6;s6;s7;s8;s12;s13s14;s4s14;s16;s17;s2s5s18;s10;s10;s10;s11;s11;s11;s3;s12;s13;s15;s17;s18;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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000184661</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H13N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.35165"
                        y3="-0.17649"
                        z3="0.04642"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.17721"
                        y3="-0.46635"
                        z3="-0.00487"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.50368"
                        y3="1.30184"
                        z3="-0.05292"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.9476"
                        y3="1.20725"
                        z3="0.09123"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.28273"
                        y3="0.90566"
                        z3="0.0895"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.97239"
                        y3="-1.02497"
                        z3="0.07824"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.71684"
                        y3="-0.15801"
                        z3="0.01161"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.09337"
                        y3="1.21081"
                        z3="-0.06055"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.1142"
                        y3="0.03665"
                        z3="0.02459"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0895"
                        y3="-1.81951"
                        z3="1.4088"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.11638"
                        y3="-1.98264"
                        z3="-1.13647"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.36277"
                        y3="-0.51026"
                        z3="0.01727"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.13185"
                        y3="2.23793"
                        z3="-0.12476"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.63814"
                        y3="0.50623"
                        z3="-0.05165"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.22882"
                        y3="1.8687"
                        z3="-0.11972"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.08583"
                        y3="0.17305"
                        z3="-0.04761"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.58475"
                        y3="-1.18342"
                        z3="-0.19117"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.93845"
                        y3="-1.44893"
                        z3="-0.18318"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.91405"
                        y3="-0.36841"
                        z3="-0.03124"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.31278"
                        y3="-2.60416"
                        z3="1.4542"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.08239"
                        y3="-2.29896"
                        z3="1.46824"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.96647"
                        y3="-1.15986"
                        z3="2.28559"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.33847"
                        y3="-2.7665"
                        z3="-1.0978"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.01513"
                        y3="-1.44064"
                        z3="-2.09303"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.10889"
                        y3="-2.46581"
                        z3="-1.11158"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.04017"
                        y3="2.16877"
                        z3="-0.09687"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.08654"
                        y3="-1.56758"
                        z3="0.08956"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.41939"
                        y3="3.29299"
                        z3="-0.18053"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.00456"
                        y3="2.6379"
                        z3="-0.16839"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.87717"
                        y3="-2.0067"
                        z3="-0.32318"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.33607"
                        y3="-2.46109"
                        z3="-0.2959"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.9016"
                        y3="1.71553"
                        z3="0.19765"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C 14 H 13 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.1686999999999</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/C14H13N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-7,15,17H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,13,17,18,12,14,7,16,8,19,9,6,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32O1O1NN2NCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s3s7;s1s3s6;s6;s6;s7;s8;s12;s13s14;s4s14;s16;s17;s2s5s18;s10;s10;s10;s11;s11;s11;s3;s12;s13;s15;s17;s18;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-13582.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=000184661-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">000184661</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000105 0.000027 0.034260 0.007571</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">-2.111549e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1314.0641819017</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="O"
                                 id="a1"
                                 x3="5.351651"
                                 y3="-0.176489"
                                 z3="0.046419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.177209"
                                 y3="-0.466353"
                                 z3="-0.004865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.503676"
                                 y3="1.301842"
                                 z3="-0.052916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.947603"
                                 y3="1.207245"
                                 z3="0.091227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.282726"
                                 y3="0.905658"
                                 z3="0.089501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.97239"
                                 y3="-1.024973"
                                 z3="0.078235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.716835"
                                 y3="-0.158009"
                                 z3="0.011611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.093373"
                                 y3="1.210808"
                                 z3="-0.06055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.114198"
                                 y3="0.036649"
                                 z3="0.024589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.089503"
                                 y3="-1.819508"
                                 z3="1.408798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.11638"
                                 y3="-1.982638"
                                 z3="-1.136469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.362774"
                                 y3="-0.51026"
                                 z3="0.017272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.131854"
                                 y3="2.237925"
                                 z3="-0.124755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.638141"
                                 y3="0.506225"
                                 z3="-0.051646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.228821"
                                 y3="1.868701"
                                 z3="-0.119715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.08583"
                                 y3="0.173047"
                                 z3="-0.047607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.584746"
                                 y3="-1.183421"
                                 z3="-0.191165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.938448"
                                 y3="-1.448925"
                                 z3="-0.183184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.91405"
                                 y3="-0.368408"
                                 z3="-0.031236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.312779"
                                 y3="-2.604163"
                                 z3="1.454204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.082393"
                                 y3="-2.298963"
                                 z3="1.468239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.96647"
                                 y3="-1.159859"
                                 z3="2.285588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.33847"
                                 y3="-2.766503"
                                 z3="-1.097801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.015134"
                                 y3="-1.440637"
                                 z3="-2.093033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.108893"
                                 y3="-2.465809"
                                 z3="-1.111582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.040171"
                                 y3="2.168771"
                                 z3="-0.096872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.086542"
                                 y3="-1.567575"
                                 z3="0.08956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.419387"
                                 y3="3.292988"
                                 z3="-0.180533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.004557"
                                 y3="2.637896"
                                 z3="-0.16839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.877173"
                                 y3="-2.006698"
                                 z3="-0.32318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.33607"
                                 y3="-2.46109"
                                 z3="-0.295896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.901598"
                                 y3="1.715525"
                                 z3="0.197654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-7,15,17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,13,17,18,12,14,7,16,8,19,9,6,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32O1O1NN2NCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s3s7;s1s3s6;s6;s6;s7;s8;s12;s13s14;s4s14;s16;s17;s2s5s18;s10;s10;s10;s11;s11;s11;s3;s12;s13;s15;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 11.532617 0.000000 2.368616 9.841156 0.000000 8.413938 3.638752 6.453582 0.000000 9.695056 2.341022 7.797775 1.368763 0.000000 2.526226 9.167013 2.390300 6.326870 7.507608 0.000000 3.635030 7.900081 2.308274 4.860786 6.093619 1.527247 0.000000 3.542938 8.439105 1.413259 5.043262 6.385160 2.406377 1.421495 0.000000 1.255864 10.303734 1.406932 7.158475 8.442021 1.560014 2.405288 2.338724 0.000000 3.110129 9.471084 3.471451 6.880689 7.969745 1.554155 2.568449 3.511990 2.532065 0.000000 3.107706 9.484221 3.480215 6.960925 8.036916 1.553500 2.570231 3.521682 2.534012 2.550631 0.000000 5.000115 6.540168 3.626831 3.730133 4.857027 2.660590 1.399140 2.441947 3.791088 3.329493 3.328868 0.000000 4.864708 7.794222 2.550873 4.213184 5.580190 3.751704 2.470081 1.408407 3.709757 4.758880 4.772322 2.857302 0.000000 6.029372 5.624000 4.217541 2.417738 3.669124 3.923948 2.447676 2.820937 4.776090 4.630039 4.633326 1.428223 2.477299 0.000000 5.945761 6.391321 3.775887 2.806029 4.171974 4.319755 2.812539 2.414313 4.715830 5.191388 5.201632 2.455240 1.409889 1.424260 0.000000 7.446284 4.141261 5.702349 1.353327 2.319886 5.199681 3.817508 4.306141 6.201948 5.733713 5.735467 2.542986 3.824024 1.485539 2.515735 0.000000 8.003546 3.668063 6.577578 2.434480 2.706688 5.565918 4.426758 5.256823 6.812560 5.929721 5.833968 3.030588 5.052043 2.581403 3.856285 1.452423 0.000000 9.379646 2.451387 7.935294 2.848212 2.395192 6.928763 5.804019 6.593336 8.191166 7.215527 7.138921 4.407015 6.269309 3.838221 4.977148 2.466043 1.379516 0.000000 10.267788 1.267225 8.581860 2.522815 1.427022 7.914480 6.634361 7.183228 9.037502 8.260524 8.265294 5.278953 6.584427 4.364493 5.192673 2.879630 2.472950 1.463695 0.000000 4.136448 8.875754 4.352760 6.637481 7.594863 2.195955 2.901705 4.110550 3.501828 1.105009 2.782742 3.201831 5.228146 4.544230 5.379913 5.414434 5.358311 6.564560 7.709228 0.000000 2.852628 10.525584 3.951534 7.975619 9.063428 2.187983 3.507323 4.314150 2.745946 1.104192 2.796023 4.374966 5.641512 5.697593 6.203030 6.815834 6.960517 8.233083 9.322631 1.795794 0.000000 3.416136 9.451666 3.437610 6.737556 7.851115 2.211478 2.781414 3.447713 2.803752 1.104099 3.522771 3.513754 4.551978 4.607789 5.016726 5.722427 6.078722 7.338684 8.252070 1.790119 1.791899 0.000000 4.134812 8.888306 4.359005 6.719154 7.663856 2.194958 2.901976 4.117641 3.502946 2.782784 1.105026 3.199593 5.238992 4.545921 5.388205 5.414637 5.250352 6.478598 7.712812 2.557292 3.137582 3.797764 0.000000 3.410958 9.476753 3.452816 6.880153 7.970402 2.211110 2.785721 3.465659 2.806179 3.523052 1.104097 3.514826 4.577410 4.615620 5.036759 5.727790 5.919621 7.211095 8.262726 3.798682 3.815550 4.387884 1.790609 0.000000 2.850684 10.536913 3.960083 8.045633 9.122974 2.187078 3.508482 4.322557 2.748310 2.794490 1.104154 4.374002 5.653468 5.700069 6.211887 6.816905 6.877244 8.164293 9.326293 3.135032 2.585346 3.814630 1.795830 1.791796 0.000000 2.690865 10.552118 1.020453 7.056125 8.420262 3.372065 3.289919 2.170031 2.136861 4.367743 4.378167 4.551207 2.909273 4.965149 4.279586 6.443076 7.425336 8.760909 9.306968 5.307600 4.734132 4.231870 5.315503 4.250081 4.744859 0.000000 5.445948 6.360517 4.464377 4.111650 5.020696 2.936437 2.156573 3.430644 4.335870 3.289625 3.294745 1.095192 3.952270 2.201307 3.457057 2.787074 2.713330 4.035965 5.143784 2.809430 4.289815 3.644552 2.813971 3.654651 4.292886 5.442997 0.000000 5.248950 8.477722 2.885344 4.847141 6.187597 4.596038 3.469117 2.191832 4.231764 5.608286 5.623685 3.952247 1.094963 3.466422 2.179193 4.694491 6.005950 7.154868 7.317140 6.184408 6.409365 5.320062 6.197058 5.348950 6.423709 2.852958 5.047227 0.000000 6.954731 6.034851 4.703460 2.426848 3.716658 5.412351 3.905824 3.412533 5.745031 6.254382 6.266469 3.437288 2.173967 2.166082 1.093525 2.694294 4.135212 5.030909 4.933641 6.412231 7.275176 6.017807 6.422395 6.041241 7.285931 5.066998 4.352358 2.510936 0.000000 7.466068 4.578678 6.322422 3.412768 3.799843 4.964190 4.055444 5.117280 6.339774 5.263331 5.059406 2.715253 5.206769 2.814909 4.216299 2.206981 1.093560 2.139992 3.462925 4.590398 6.229850 5.566299 4.353043 5.233304 6.055192 7.245738 2.054108 6.242942 4.728390 0.000000 9.959343 2.730104 8.699443 3.941369 3.389155 7.457613 6.483549 7.407831 8.817508 7.645701 7.514951 5.097347 7.211673 4.747557 5.970563 3.473313 2.170378 1.093291 2.187104 6.876810 8.602847 7.853939 6.729473 7.636179 8.484266 9.572703 4.528404 8.139288 6.092200 2.500678 0.000000 10.427450 2.535506 8.419178 2.021824 1.024980 8.338122 6.881017 7.017908 9.172413 8.821622 8.929964 5.718415 6.064602 4.438651 4.686046 3.219929 3.731336 3.329631 2.096502 8.502109 9.921824 8.633296 8.613093 8.825149 10.019311 8.958092 5.972602 6.525815 4.021403 4.824247 4.243528 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H13N3O2</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="O"
                                 id="a1"
                                 x3="5.317888"
                                 y3="-0.014803"
                                 z3="0.00494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.20099"
                                 y3="-0.575543"
                                 z3="0.052903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.434926"
                                 y3="1.420784"
                                 z3="-0.057411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.010748"
                                 y3="1.172235"
                                 z3="0.143178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.338394"
                                 y3="0.839321"
                                 z3="0.149243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.959567"
                                 y3="-0.919473"
                                 z3="0.046339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.683471"
                                 y3="-0.081512"
                                 z3="0.002943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.027134"
                                 y3="1.296653"
                                 z3="-0.053672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.075629"
                                 y3="0.169392"
                                 z3="-0.002861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.107611"
                                 y3="-1.729049"
                                 z3="1.364697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.11469"
                                 y3="-1.856872"
                                 z3="-1.182719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.338149"
                                 y3="-0.465618"
                                 z3="0.015864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.041249"
                                 y3="2.301605"
                                 z3="-0.09507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.686914"
                                 y3="0.527841"
                                 z3="-0.03004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.310292"
                                 y3="1.900384"
                                 z3="-0.082945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.126295"
                                 y3="0.160616"
                                 z3="-0.01764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.594588"
                                 y3="-1.205154"
                                 z3="-0.175448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.941563"
                                 y3="-1.502569"
                                 z3="-0.159013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.940773"
                                 y3="-0.447509"
                                 z3="0.016577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.349948"
                                 y3="-2.532334"
                                 z3="1.406214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.111975"
                                 y3="-2.185737"
                                 z3="1.408616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.977289"
                                 y3="-1.084467"
                                 z3="2.251582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.35576"
                                 y3="-2.659304"
                                 z3="-1.147917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.991897"
                                 y3="-1.304449"
                                 z3="-2.13076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.118444"
                                 y3="-2.316813"
                                 z3="-1.173398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.950521"
                                 y3="2.300632"
                                 z3="-0.09419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.08746"
                                 y3="-1.530034"
                                 z3="0.07601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.303442"
                                 y3="3.363811"
                                 z3="-0.138841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.104263"
                                 y3="2.651676"
                                 z3="-0.114042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.869167"
                                 y3="-2.009657"
                                 z3="-0.325154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.316379"
                                 y3="-2.522197"
                                 z3="-0.28213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.975049"
                                 y3="1.632833"
                                 z3="0.274111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.1686999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-7,15,17H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,13,17,18,12,14,7,16,8,19,9,6,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32O1O1NN2NCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s3s7;s1s3s6;s6;s6;s7;s8;s12;s13s14;s4s14;s16;s17;s2s5s18;s10;s10;s10;s11;s11;s11;s3;s12;s13;s15;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1135017 0.1648867 0.1484693</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= 9870 NPrTT= 51159 LenC2= 8571 LenP2D= 28330.</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= 216 RedAO= T EigKep= 4.17D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32.</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">-854.519891945330</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.507628869956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012263075374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.436601921427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071026948529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.512302045749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.924299875678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.512306987228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004941479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.269704583642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.242602403586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.735000444131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.465295860489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.661885401763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.073115042368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.408446910860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.746561509097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.546686972283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138240061423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.789589945744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242902973461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.888608655950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099018710206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.906332667340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017724011391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.916651900281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010319232941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917426881501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000774981220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917502426829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075545328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917526786077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024359247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917529124912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002338836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917529405099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000280187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917529434430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917529436480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917529436748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917529436821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-854.917529436816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-854.917529437</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.508440854439e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.619929870164e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.600104073381e+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=279905344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161530 IEndB=      161530 NGot=   939524096 MDV=   664727801</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727801 LenY=   664680704</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=  23436 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523556 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=279753420.</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= 23436 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.01D-14 1.01D-09 XBig12= 1.04D+03 2.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 2.58D+02 3.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 1.65D+00 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 2.36D-03 4.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 6.41D-07 9.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 5.53D-11 1.03D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 5.72D-15 7.56D-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 481 with 99 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 198.48 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">334.590 4.986 171.958 -1.723 1.345 88.891</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">667.746 7.268 363.340 -7.936 5.661 137.005</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">PT2339.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-13T18:43:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.75582 -18.74351 -14.08826 -14.06442 -14.05692 -10.01658 -10.01594 -9.97345 -9.96982 -9.95055 -9.94593 -9.94314 -9.93646 -9.92997 -9.92944 -9.92838 -9.92222 -9.90321 -9.90307 -0.98160 -0.96916 -0.93518 -0.89547 -0.80906 -0.78144 -0.75724 -0.75447 -0.70079 -0.68441 -0.63418 -0.63024 -0.62561 -0.61365 -0.57415 -0.54913 -0.52869 -0.51698 -0.50000 -0.48699 -0.45696 -0.43950 -0.42501 -0.42233 -0.42041 -0.41816 -0.40491 -0.39967 -0.39157 -0.37451 -0.36484 -0.36024 -0.35920 -0.35260 -0.34757 -0.34504 -0.33246 -0.32819 -0.31904 -0.30632 -0.30456 -0.28132 -0.26878 -0.24435 -0.23057 -0.22104 -0.21202 -0.19670</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.11158 -0.07921 -0.05821 -0.04266 -0.00689 0.04839 0.05273 0.05627 0.06185 0.07790 0.09036 0.10160 0.10604 0.10743 0.12048 0.12164 0.12620 0.13430 0.14155 0.14671 0.14923 0.15694 0.16213 0.16872 0.17206 0.18197 0.18931 0.19631 0.20264 0.20686 0.21399 0.22639 0.23683 0.24106 0.24187 0.25234 0.26240 0.26923 0.27572 0.27781 0.29280 0.30067 0.30533 0.31110 0.31762 0.32060 0.32445 0.33537 0.33967 0.34640 0.35243 0.36023 0.36515 0.37804 0.38387 0.38431 0.39018 0.39233 0.39336 0.40857 0.41729 0.42209 0.42695 0.43494 0.44917 0.45420 0.45855 0.48310 0.48955 0.49186 0.49304 0.49494 0.52619 0.52927 0.54165 0.55136 0.57683 0.58675 0.59374 0.60889 0.61642 0.62572 0.63159 0.64011 0.66527 0.67379 0.70490 0.73138 0.76082 0.77147 0.78423 0.78505 0.80984 0.81102 0.81707 0.83010 0.85137 0.86778 0.87477 0.89339 0.91341 0.93165 0.93980 0.94286 0.95436 0.97182 0.99220 1.00269 1.04128 1.05527 1.08503 1.10070 1.10659 1.13693 1.13746 1.14915 1.17484 1.20343 1.23272 1.23895 1.26078 1.30099 1.31681 1.34353 1.41888 1.46061 1.47934 1.49179 1.69626 1.72621 22.26541 22.41509 22.46652 22.49395 22.52525 22.56549 22.60142 22.61361 22.63606 22.68670 22.68792 22.71491 22.74010 22.79348 31.39062 31.48669 31.52074 41.55704 41.56127</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.214274 -0.268147 -0.411926 -0.019583 -0.408414 0.006872 0.318593 0.245291 0.065924 -0.699837 -0.700332 -0.578016 -0.343892 0.422158 -0.370162 -0.012664 -0.200614 -0.293239 0.180199 0.210872 0.246189 0.231147 0.209862 0.230864 0.246412 0.322036 0.225976 0.240524 0.279084 0.228781 0.260602 0.349712</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">O O 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">-0.214274 -0.268147 -0.089890 -0.019583 -0.058702 0.006872 0.318593 0.245291 0.065924 -0.011629 -0.013194 -0.352041 -0.103367 0.422158 -0.091077 -0.012664 0.028167 -0.032637 0.180199</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">6.79166461e-01 2.93530076e-01 -9.64419790e-02</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.34589593e+02 4.98558692e+00 1.71958196e+02 -1.72271165e+00 1.34518554e+00 8.88908311e+01</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.7847 -1.3621 0.0001 0.0004 0.0006 4.7733 11.3135 39.5166 74.0822</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">10.3487 39.4985 74.0626 89.5577 109.6469 157.6563 191.9333 199.7343 207.4342 242.2206 254.2857 257.8531 287.0415 320.7065 324.9040 369.9471 391.1753 403.7946 459.7658 462.4982 503.8904 515.4853 549.6691 581.0223 615.8046 617.1127 622.0751 626.4420 691.8083 716.3636 726.7490 742.6104 762.2568 778.4547 801.0194 823.9248 831.0914 846.3107 877.5854 896.1146 944.0036 948.9698 965.1646 977.7974 982.7515 1008.1455 1029.0490 1076.0462 1114.3623 1141.3522 1143.5958 1145.2845 1196.2443 1204.7889 1240.1560 1241.4802 1251.9205 1284.5707 1309.5981 1328.7595 1371.9456 1380.8850 1391.5253 1400.4738 1416.3909 1450.0167 1459.4741 1466.0212 1476.8815 1485.2872 1489.5008 1496.9577 1572.2182 1602.8106 1632.1278 1663.4000 1670.4535 2983.6054 2985.1893 3083.2208 3087.0741 3091.4417 3095.5560 3138.0115 3144.1823 3157.3684 3172.6353 3184.8802 3513.9475 3572.4843</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,13,17,18,12,14,7,16,8,19,9,6,3,4,5,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:32O1O1NN2NCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s3s7;s1s3s6;s6;s6;s7;s8;s12;s13s14;s4s14;s16;s17;s2s5s18;s10;s10;s10;s11;s11;s11;s3;s12;s13;s15;s17;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
