<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216873</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-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="4.23747"
                        y3="-0.36728"
                        z3="-0.16591"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.63208"
                        y3="-1.80189"
                        z3="-0.48979"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.98928"
                        y3="1.90856"
                        z3="0.59598"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.29196"
                        y3="0.37959"
                        z3="0.19635"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.46833"
                        y3="-0.6760"
                        z3="0.32922"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.88558"
                        y3="2.75445"
                        z3="0.37338"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.14382"
                        y3="0.16616"
                        z3="0.1081"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.79138"
                        y3="0.0781"
                        z3="-1.1541"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.86337"
                        y3="0.02535"
                        z3="1.30194"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.17482"
                        y3="-0.09507"
                        z3="-1.18036"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.88685"
                        y3="-0.20872"
                        z3="0.03035"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.24785"
                        y3="-0.14975"
                        z3="1.27651"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.01057"
                        y3="0.15071"
                        z3="-2.41906"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.13815"
                        y3="-0.79031"
                        z3="-0.0332"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.79276"
                        y3="1.69703"
                        z3="0.41087"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.38948"
                        y3="-1.79661"
                        z3="0.04844"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.07675"
                        y3="-0.55953"
                        z3="0.99946"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.33906"
                        y3="0.05239"
                        z3="2.25928"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.71791"
                        y3="-0.16658"
                        z3="-2.12124"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.79726"
                        y3="-0.25466"
                        z3="2.20503"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.65126"
                        y3="-0.73532"
                        z3="-2.49584"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.63864"
                        y3="1.03645"
                        z3="-2.45782"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.64084"
                        y3="0.16184"
                        z3="-3.31669"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.88543"
                        y3="0.21936"
                        z3="0.6266"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.98267"
                        y3="-2.02103"
                        z3="0.9514"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.83213"
                        y3="-2.71281"
                        z3="-0.23075"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.07499"
                        y3="-1.54949"
                        z3="-0.77969"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.11156"
                        y3="2.62559"
                        z3="0.3171"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.21845"
                        y3="3.6737"
                        z3="0.62784"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.06787"
                        y3="-0.68122"
                        z3="0.54222"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.78023"
                        y3="-1.46541"
                        z3="1.53639"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.04586"
                        y3="0.32603"
                        z3="1.63995"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C11H15N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</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/C11H15N3O3/c1-7-6-8(17-3)4-5-9(7)14(10(12)15)11(16)13-2/h4-6,13H,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,12,9,10,8,11,7,15,14,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNNC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s1s10;s9s11;s8;s2s4s5;s3s4s6;s5;s1;s9;s10;s12;s13;s13;s13;s5;s16;s16;s16;s6;s6;s17;s17;s17;/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-1259.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=000216873.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">000216873</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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 17 14 15 7 14 15 14 16 24 15 28 29 8 9 10 13 12 18 11 19 12 20 21 22 23 25 26 27 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.374 1.4489 1.2198 1.2291 1.4542 1.462 1.4256 1.3834 1.4775 1.0315 1.3937 1.007 1.0102 1.4213 1.401 1.3945 1.4883 1.3957 1.0918 1.4092 1.0887 1.4017 1.084 1.1086 1.0989 1.0969 1.1034 1.1082 1.1031 1.0983 1.094 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 7 7 14 14 14 16 15 15 28 4 4 8 7 7 10 7 7 12 8 8 11 1 1 10 9 9 11 8 8 8 21 21 22 2 2 4 3 3 4 5 5 5 25 25 26 1 1 1 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">17 14 15 15 16 24 24 28 29 29 8 9 9 10 13 13 12 18 18 11 19 19 10 12 12 11 20 20 21 22 23 22 23 23 4 5 5 4 6 6 25 26 27 26 27 27 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">118.0221 116.3898 119.4441 124.0413 119.1438 122.4144 117.4515 123.2944 117.9768 117.1797 120.8502 118.0417 121.0975 118.4508 120.8453 120.699 120.433 119.8697 119.6973 119.6778 121.2859 119.0227 112.5369 125.4487 122.0123 118.2734 119.953 121.7634 109.4556 112.2876 113.2403 106.8028 107.1264 107.6036 118.834 124.4374 116.6971 121.5789 120.4722 117.9315 109.5054 111.1844 111.1114 107.9625 109.0156 107.9775 101.6875 110.3413 110.324 110.927 111.0465 112.0563</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">17 17 11 11 11 14 14 15 15 7 7 15 15 7 7 14 14 16 16 24 24 14 14 14 24 24 24 28 28 29 29 4 4 9 9 4 4 8 8 7 7 13 13 7 7 7 10 10 10 7 7 18 18 8 8 19 19 1 1 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">11 11 17 17 17 7 7 7 7 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">10 12 30 31 32 8 9 8 9 2 5 2 5 3 6 3 6 2 4 2 4 25 26 27 25 26 27 3 4 3 4 10 13 10 13 12 18 12 18 11 19 11 19 21 22 23 21 22 23 11 20 11 20 1 12 1 12 9 20 9 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-177.141 3.3739 178.5168 60.762 -63.5984 78.5062 -100.3231 -97.5971 83.5736 -11.7088 166.3408 164.1957 -17.7547 -174.2252 7.2858 9.9879 -168.5011 -5.6285 176.4433 -173.9482 8.1236 132.093 12.8728 -107.423 -59.0111 -178.2313 61.4729 173.6735 -7.8201 8.2877 -173.2059 178.4803 -2.3186 -2.7263 176.4748 -178.4776 1.5321 2.6961 -177.2943 1.4574 -179.8971 -177.7449 0.9006 -65.8076 52.6251 174.7473 113.3755 -128.1918 -6.0696 -1.3389 179.8002 178.6515 -0.2094 -179.6826 -0.1773 1.6411 -178.8535 179.5318 -1.629 0.0927 178.9319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</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= 8778 NPrTT= 44953 LenC2= 7919 LenP2D= 25997.</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= 200 RedAO= T EigKep= 4.75D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 13 out of a maximum of 155</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">0.00058 0.00552 0.00852 0.00988 0.01045 0.01086 0.01214 0.01549 0.01697 0.01732 0.01740 0.01783 0.02000 0.02038 0.02045 0.02053 0.02088 0.02098 0.02127 0.02140 0.04465 0.04965 0.06027 0.07178 0.07215 0.07457 0.07496 0.09991 0.10599 0.13854 0.15767 0.15829 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16005 0.16017 0.16048 0.16088 0.16399 0.16725 0.22058 0.22405 0.23664 0.24568 0.24669 0.24742 0.24979 0.24999 0.25005 0.25559 0.25923 0.29404 0.31975 0.32802 0.32869 0.33274 0.33361 0.33644 0.33836 0.33969 0.34051 0.34381 0.34510 0.34617 0.34858 0.34994 0.35554 0.36294 0.37933 0.39317 0.41207 0.41311 0.41942 0.44011 0.44730 0.45495 0.45609 0.46013 0.46556 0.47428 0.48213 0.49904 0.52748 0.76999 0.83341 0.93223</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.08012647D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00144890 0.00000302 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000274 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">2.64819 2.76936 2.39123 2.41666 2.75250 2.76636 2.67815 2.59044 2.76785 1.95843 2.61023 1.92367 1.92234 2.69540 2.66336 2.66370 2.86156 2.66792 2.06996 2.67957 2.06870 2.67770 2.06621 2.08987 2.08882 2.08369 2.08937 2.08142 2.09090 2.07809 2.09228 2.09314 2.05192 2.01867 2.09062 2.17367 2.11448 2.03586 2.13263 2.13716 2.03715 2.10857 2.10086 2.07653 2.10575 2.05997 2.11207 2.11079 2.11389 2.07439 2.09482 2.11764 2.10347 2.06195 2.00909 2.17415 2.09994 2.06904 2.08994 2.12412 1.91539 1.95063 1.94269 1.86911 1.89086 1.89273 2.07686 2.19059 2.01573 2.15660 2.10700 2.01956 1.93266 1.89581 1.93954 1.90158 1.89536 1.89828 1.83447 1.94173 1.94373 1.91493 1.91403 1.91348 -3.10483 0.03434 3.12737 1.05597 -1.08445 1.41489 -1.71674 -1.70455 1.44701 -0.04151 3.10039 3.07674 -0.06455 -3.11181 0.03618 0.05403 -3.08116 -0.00574 3.13553 -3.12564 0.01563 2.15597 0.06848 -2.01911 -1.00853 -3.09603 1.09957 3.12109 -0.02671 0.00584 3.14122 3.13328 -0.03654 -0.01845 3.09491 -3.13381 0.02190 0.01779 -3.10970 0.01012 3.13464 -3.10327 0.02125 -1.20440 0.86650 2.98577 1.90814 -2.30414 -0.18487 -0.00806 -3.13562 3.11926 -0.00830 3.13842 -0.00085 0.01351 -3.12576 -3.13943 -0.01216 -0.00039 3.12688</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">-0.00001 -0.00003 0.00020 0.00008 0.00005 -0.00020 -0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00008 0.00001 -0.00009 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00003 0.00003 -0.00003 -0.00003 0.00006 -0.00001 0.00001 0.00000 -0.00006 0.00003 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00009 -0.00004 0.00012 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">-0.00004 -0.00004 0.00008 0.00002 0.00003 -0.00007 0.00002 -0.00004 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00004 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00000 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00022 0.00009 -0.00002 -0.00007 -0.00002 -0.00006 0.00006 -0.00011 0.00010 0.00001 0.00011 -0.00009 -0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00004 0.00002 0.00002 0.00006 -0.00013 0.00007 -0.00004 0.00005 -0.00001 -0.00013 0.00002 0.00004 0.00003 0.00004 0.00000 0.00003 -0.00004 0.00001 -0.00005 -0.00005 0.00010 0.00003 -0.00004 -0.00001 -0.00006 0.00001 0.00007 -0.00009 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00008 0.00001 -0.00009 -0.00007 -0.00012 0.00026 0.00014 0.00021 0.00009 -0.00082 -0.00067 -0.00077 -0.00062 0.00010 -0.00004 0.00005 -0.00010 -0.00005 -0.00021 0.00048 0.00033 -0.00118 -0.00110 -0.00115 -0.00175 -0.00166 -0.00172 -0.00004 0.00010 0.00005 0.00020 -0.00008 -0.00008 0.00004 0.00004 0.00002 0.00014 -0.00010 0.00002 0.00003 0.00004 0.00003 0.00004 -0.00071 -0.00073 -0.00069 -0.00071 -0.00073 -0.00070 0.00008 0.00001 -0.00004 -0.00012 0.00004 -0.00005 0.00003 -0.00006 -0.00010 -0.00003 0.00000 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">0.00012 0.00000 0.00024 0.00011 0.00003 -0.00037 -0.00010 0.00000 -0.00005 0.00010 -0.00002 0.00003 -0.00004 -0.00009 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00003 -0.00003 0.00005 -0.00007 0.00000 -0.00004 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00004 -0.00004 0.00038 0.00013 -0.00011 -0.00005 -0.00011 -0.00008 0.00014 -0.00008 0.00009 0.00001 0.00008 -0.00013 0.00005 0.00004 -0.00009 0.00003 -0.00005 -0.00008 0.00013 -0.00010 0.00003 0.00007 -0.00021 0.00014 0.00007 -0.00001 -0.00005 0.00006 -0.00028 0.00009 0.00007 0.00004 0.00011 -0.00003 -0.00011 -0.00003 0.00014 -0.00014 0.00002 0.00012 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00008 -0.00009 0.00006 -0.00001 -0.00004 -0.00003 0.00010 0.00049 0.00036 -0.00025 -0.00017 -0.00034 -0.00065 -0.00048 0.00062 0.00079 -0.00023 -0.00056 -0.00157 -0.00190 -0.00096 -0.00043 0.00043 0.00096 -0.00105 -0.00069 0.00169 0.00204 -0.00112 -0.00108 -0.00115 -0.00401 -0.00397 -0.00404 0.00084 0.00032 -0.00005 -0.00057 -0.00002 -0.00054 -0.00019 -0.00072 0.00000 -0.00001 0.00018 0.00017 0.00003 -0.00002 0.00056 0.00051 0.00022 0.00015 0.00022 -0.00032 -0.00040 -0.00032 0.00001 -0.00013 0.00002 -0.00012 0.00003 0.00015 0.00008 0.00020 -0.00003 0.00010 -0.00017 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">0.00008 -0.00004 0.00032 0.00013 0.00006 -0.00044 -0.00008 -0.00004 -0.00005 0.00013 -0.00002 0.00003 -0.00006 -0.00006 0.00005 0.00007 0.00003 -0.00004 0.00002 -0.00005 -0.00005 -0.00001 -0.00007 -0.00002 -0.00007 -0.00001 0.00005 -0.00003 -0.00003 -0.00002 -0.00006 -0.00006 0.00016 0.00022 -0.00013 -0.00012 -0.00013 -0.00014 0.00020 -0.00019 0.00019 0.00002 0.00019 -0.00022 0.00003 0.00004 -0.00006 0.00000 -0.00003 -0.00011 0.00013 -0.00014 0.00005 0.00009 -0.00016 0.00001 0.00014 -0.00005 0.00000 0.00005 -0.00041 0.00011 0.00011 0.00008 0.00015 -0.00003 -0.00007 -0.00007 0.00015 -0.00019 -0.00003 0.00022 0.00000 -0.00005 -0.00005 -0.00008 0.00003 0.00015 -0.00018 0.00008 0.00002 -0.00002 -0.00002 0.00012 0.00041 0.00037 -0.00034 -0.00024 -0.00046 -0.00040 -0.00034 0.00083 0.00088 -0.00105 -0.00123 -0.00234 -0.00252 -0.00086 -0.00047 0.00048 0.00087 -0.00110 -0.00090 0.00217 0.00237 -0.00230 -0.00217 -0.00230 -0.00576 -0.00563 -0.00576 0.00080 0.00042 0.00000 -0.00037 -0.00009 -0.00062 -0.00015 -0.00068 0.00002 0.00013 0.00007 0.00019 0.00007 0.00002 0.00060 0.00055 -0.00049 -0.00059 -0.00047 -0.00103 -0.00113 -0.00101 0.00009 -0.00012 -0.00003 -0.00024 0.00007 0.00009 0.00011 0.00014 -0.00014 0.00007 -0.00017 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">2.64827 2.76932 2.39155 2.41679 2.75257 2.76591 2.67807 2.59040 2.76780 1.95856 2.61021 1.92370 1.92228 2.69535 2.66340 2.66377 2.86158 2.66788 2.06998 2.67952 2.06866 2.67769 2.06614 2.08985 2.08876 2.08368 2.08942 2.08139 2.09087 2.07807 2.09222 2.09308 2.05209 2.01888 2.09049 2.17355 2.11435 2.03572 2.13284 2.13697 2.03734 2.10859 2.10106 2.07631 2.10577 2.06001 2.11201 2.11079 2.11387 2.07428 2.09495 2.11750 2.10352 2.06204 2.00894 2.17417 2.10008 2.06899 2.08993 2.12418 1.91498 1.95074 1.94280 1.86919 1.89101 1.89270 2.07679 2.19052 2.01588 2.15641 2.10697 2.01978 1.93266 1.89576 1.93949 1.90150 1.89539 1.89843 1.83429 1.94181 1.94374 1.91491 1.91401 1.91359 -3.10442 0.03471 3.12703 1.05572 -1.08490 1.41449 -1.71708 -1.70372 1.44790 -0.04255 3.09916 3.07440 -0.06708 -3.11267 0.03571 0.05450 -3.08029 -0.00684 3.13462 -3.12347 0.01800 2.15367 0.06631 -2.02141 -1.01430 -3.10166 1.09381 3.12189 -0.02629 0.00584 3.14085 3.13319 -0.03716 -0.01860 3.09423 -3.13379 0.02203 0.01786 -3.10951 0.01018 3.13466 -3.10267 0.02180 -1.20489 0.86591 2.98530 1.90711 -2.30527 -0.18588 -0.00797 -3.13574 3.11923 -0.00854 3.13849 -0.00076 0.01362 -3.12563 -3.13957 -0.01208 -0.00056 3.12693</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">0.000200 0.000036 0.008778 0.001449</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">-4.614582e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 17 14 15 7 14 15 14 16 24 15 28 29 8 9 10 13 12 18 11 19 12 20 21 22 23 25 26 27 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4014 1.4655 1.2654 1.2788 1.4566 1.4639 1.4172 1.3708 1.4647 1.0364 1.3813 1.018 1.0173 1.4263 1.4094 1.4096 1.5143 1.4118 1.0954 1.418 1.0947 1.417 1.0934 1.1059 1.1054 1.1026 1.1056 1.1014 1.1065 1.0997 1.1072 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 7 7 14 14 14 16 15 15 28 4 4 8 7 7 10 7 7 12 8 8 11 1 1 10 9 9 11 8 8 8 21 21 22 2 2 4 3 3 4 5 5 5 25 25 26 1 1 1 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">17 14 15 15 16 24 24 28 29 29 8 9 9 10 13 13 12 18 18 11 19 19 10 12 12 11 20 20 21 22 23 22 23 23 4 5 5 4 6 6 25 26 27 26 27 27 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">117.5665 115.6611 119.7835 124.542 121.1509 116.6461 122.1908 122.4501 116.7203 120.8121 120.3706 118.9765 120.6504 118.0277 121.0126 120.9395 121.1171 118.8538 120.0242 121.332 120.5199 118.1411 115.1126 124.5698 120.3175 118.5472 119.7445 121.7033 109.7436 111.7627 111.3077 107.0924 108.3385 108.4455 118.9954 125.5117 115.4929 123.5642 120.7223 115.7125 110.7332 108.6217 111.1275 108.9526 108.5962 108.7633 105.1074 111.2529 111.3674 109.7173 109.6659 109.6341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">17 17 11 11 11 14 14 15 15 7 7 15 15 7 7 14 14 16 16 24 24 14 14 14 24 24 24 28 28 29 29 4 4 9 9 4 4 8 8 7 7 13 13 7 7 7 10 10 10 7 7 18 18 8 8 19 19 1 1 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">11 11 17 17 17 7 7 7 7 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">10 12 30 31 32 8 9 8 9 2 5 2 5 3 6 3 6 2 4 2 4 25 26 27 25 26 27 3 4 3 4 10 13 10 13 12 18 12 18 11 19 11 19 21 22 23 21 22 23 11 20 11 20 1 12 1 12 9 20 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-177.8934 1.9673 179.185 60.5025 -62.1342 81.067 -98.3618 -97.6635 82.9077 -2.3782 177.6391 176.2842 -3.6985 -178.2937 2.0732 3.0955 -176.5376 -0.3289 179.6525 -179.0858 0.8957 123.5282 3.9236 -115.6866 -57.7848 -177.3893 63.0004 178.8255 -1.5301 0.3345 179.9789 179.5236 -2.0937 -1.0573 177.3254 -179.5539 1.2546 1.019 -178.1726 0.5797 179.6014 -177.8043 1.2174 -69.0072 49.6467 171.0723 109.3283 -132.0178 -10.5922 -0.4616 -179.6576 178.7206 -0.4754 179.8185 -0.0487 0.7742 -179.093 -179.8761 -0.6966 -0.0222</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.237471"
                                 y3="-0.367279"
                                 z3="-0.165907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.632081"
                                 y3="-1.80189"
                                 z3="-0.489786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.989277"
                                 y3="1.908562"
                                 z3="0.595977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.291964"
                                 y3="0.379589"
                                 z3="0.196352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.468326"
                                 y3="-0.676002"
                                 z3="0.32922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.885576"
                                 y3="2.754448"
                                 z3="0.373376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.143822"
                                 y3="0.166157"
                                 z3="0.108102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.791382"
                                 y3="0.078097"
                                 z3="-1.154095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.863373"
                                 y3="0.025346"
                                 z3="1.301944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.174819"
                                 y3="-0.095072"
                                 z3="-1.180355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.886847"
                                 y3="-0.208721"
                                 z3="0.030353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.24785"
                                 y3="-0.149747"
                                 z3="1.276511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.010569"
                                 y3="0.150708"
                                 z3="-2.419058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.138145"
                                 y3="-0.790306"
                                 z3="-0.033201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.792757"
                                 y3="1.697026"
                                 z3="0.410873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.38948"
                                 y3="-1.796614"
                                 z3="0.048441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.076748"
                                 y3="-0.55953"
                                 z3="0.999463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.339059"
                                 y3="0.052386"
                                 z3="2.259281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.717907"
                                 y3="-0.166582"
                                 z3="-2.121241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.79726"
                                 y3="-0.254659"
                                 z3="2.205032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.651259"
                                 y3="-0.735322"
                                 z3="-2.495835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.638636"
                                 y3="1.036445"
                                 z3="-2.45782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.640842"
                                 y3="0.161841"
                                 z3="-3.316693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.885432"
                                 y3="0.219356"
                                 z3="0.626601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.982667"
                                 y3="-2.021033"
                                 z3="0.951395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.832131"
                                 y3="-2.712811"
                                 z3="-0.230749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.074987"
                                 y3="-1.549485"
                                 z3="-0.779686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.111557"
                                 y3="2.625594"
                                 z3="0.317104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.218449"
                                 y3="3.673697"
                                 z3="0.627839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.067866"
                                 y3="-0.681217"
                                 z3="0.542222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.780233"
                                 y3="-1.465414"
                                 z3="1.536388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.045861"
                                 y3="0.326031"
                                 z3="1.639952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O3/c1-7-6-8(17-3)4-5-9(7)14(10(12)15)11(16)13-2/h4-6,13H,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,12,9,10,8,11,7,15,14,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNNC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s1s10;s9s11;s8;s2s4s5;s3s4s6;s5;s1;s9;s10;s12;s13;s13;s13;s5;s16;s16;s16;s6;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8907291 0.2613039 0.2416480</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </list>
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               <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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                           <atom elementType="H"
                                 id="a20"
                                 x3="2.84461"
                                 y3="-0.240943"
                                 z3="2.184705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.662965"
                                 y3="-0.744464"
                                 z3="-2.549806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.743207"
                                 y3="1.028816"
                                 z3="-2.438114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.604627"
                                 y3="0.253071"
                                 z3="-3.327195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.801016"
                                 y3="0.315255"
                                 z3="0.38099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.036756"
                                 y3="-1.884645"
                                 z3="0.932683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.837141"
                                 y3="-2.68977"
                                 z3="-0.13473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.08413"
                                 y3="-1.609796"
                                 z3="-0.841902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.106979"
                                 y3="2.512188"
                                 z3="0.411324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.247811"
                                 y3="3.625289"
                                 z3="0.651052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.148929"
                                 y3="-0.701254"
                                 z3="0.613626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.817815"
                                 y3="-1.45635"
                                 z3="1.570012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.089075"
                                 y3="0.331817"
                                 z3="1.645838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O3/c1-7-6-8(17-3)4-5-9(7)14(10(12)15)11(16)13-2/h4-6,13H,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,12,9,10,8,11,7,15,14,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNNC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s1s10;s9s11;s8;s2s4s5;s3s4s6;s5;s1;s9;s10;s12;s13;s13;s13;s5;s16;s16;s16;s6;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.054145 0.000000 7.761478 4.213870 0.000000 5.671554 2.353727 2.376547 0.000000 7.789513 2.344234 2.631448 2.397800 0.000000 6.069757 4.717914 2.312621 2.369605 4.232487 0.000000 4.215022 2.716330 3.679186 1.456562 3.702470 2.740447 0.000000 3.695136 3.219199 4.586470 2.501365 4.511606 3.492922 1.426345 0.000000 3.750373 3.489459 4.442657 2.469204 4.557139 3.281537 1.409388 2.463839 0.000000 2.379305 4.261896 5.877085 3.773053 5.832887 4.458771 2.431224 1.409572 2.807476 0.000000 1.401364 4.802977 6.386218 4.273866 6.417421 4.810515 2.817582 2.464992 2.431668 1.417968 0.000000 2.495007 4.488447 5.782513 3.775783 5.883911 4.317193 2.456857 2.866281 1.411802 2.459053 1.416978 0.000000 4.920216 3.406120 4.609545 2.943620 4.396118 3.957905 2.559908 1.514271 3.854095 2.544546 3.854345 4.380029 0.000000 6.444301 1.265385 2.958251 1.463892 1.370801 3.755181 2.472101 3.264440 3.380168 4.524584 5.086843 4.628025 3.387905 0.000000 6.490885 3.669558 1.278840 1.417217 2.859368 1.381276 2.486125 3.425654 3.277656 4.653275 5.123363 4.566168 3.697926 2.550329 0.000000 8.822214 2.872208 3.961028 3.773497 1.464681 5.695890 4.941308 5.628410 5.741806 6.894933 7.498552 7.000898 5.376706 2.470145 4.320958 0.000000 1.465481 6.931909 8.580878 6.551164 8.645661 6.857833 5.127377 4.914183 4.296887 3.722830 2.451988 2.886906 6.255156 7.323424 7.326009 9.666130 0.000000 4.660658 3.728531 4.256257 2.662414 4.430448 3.389741 2.162459 3.447085 1.095375 3.902542 3.429733 2.177296 4.720333 3.461039 3.268541 5.588393 4.969180 0.000000 2.547222 4.988084 6.701082 4.674616 6.612121 5.285072 3.434584 2.180034 3.901704 1.094711 2.161773 3.436480 2.767110 5.333695 5.515628 7.600458 4.009328 4.996793 0.000000 2.795718 5.296731 6.509037 4.641213 6.647780 5.038988 3.441581 3.959487 2.172650 3.459838 2.198119 1.093393 5.473032 5.449938 5.344869 7.726448 2.593918 2.502371 4.348829 0.000000 5.498251 2.758452 4.753750 3.044995 3.924055 4.590762 2.923181 2.155804 4.218326 3.194327 4.422636 4.847430 1.105913 2.974543 4.008605 4.664708 6.790141 4.985065 3.420112 5.913731 0.000000 5.692135 3.783320 3.901373 2.786179 4.142830 3.370258 2.827247 2.180827 4.189029 3.345631 4.562987 4.913217 1.105357 3.391997 3.132805 5.231566 6.983012 4.918006 3.638379 5.987920 1.778605 0.000000 4.879313 4.366376 5.606451 4.023110 5.459107 4.770018 3.471664 2.173083 4.634996 2.653887 4.069031 4.893060 1.102641 4.468331 4.695046 6.365704 6.307299 5.593592 2.420090 5.970144 1.790585 1.791341 0.000000 8.147628 3.230312 1.772703 2.497153 1.036356 3.753184 3.942132 4.822265 4.780267 6.179466 6.751368 6.162295 4.698507 2.056059 2.394126 2.199238 8.991357 4.574571 6.981640 6.908479 4.422661 4.219800 5.758836 0.000000 9.519090 3.665845 4.299212 4.415076 2.124701 6.184494 5.620474 6.475669 6.237058 7.717234 8.185374 7.531024 6.363396 3.219608 4.815418 1.105647 10.248916 5.897207 8.494458 8.147714 5.705944 6.187495 7.385228 2.582824 0.000000 8.452257 2.403205 4.726199 3.983049 2.094933 6.160582 4.896741 5.473331 5.639478 6.622119 7.199078 6.773113 5.277532 2.529944 4.834063 1.101439 9.281282 5.571162 7.282305 7.484806 4.437590 5.357788 6.211396 3.049171 1.796294 0.000000 9.480459 3.592771 4.298536 4.389183 2.130212 6.147838 5.590968 6.097186 6.550808 7.409274 8.167361 7.798230 5.575204 3.179521 4.793792 1.106454 10.426895 6.491694 8.011761 8.596454 4.817928 5.324827 6.481427 2.616805 1.796368 1.794830 0.000000 5.131004 4.786773 3.239664 2.576611 4.787460 1.017962 2.360184 2.959972 2.733351 3.684888 3.933561 3.531648 3.696198 4.039693 2.110234 6.237576 5.915117 3.066176 4.516253 4.268400 4.468432 3.323027 4.396339 4.483286 6.786897 6.550925 6.746031 0.000000 6.896182 5.632505 2.499299 3.285779 4.845705 1.017261 3.757387 4.450277 4.216166 5.369600 5.698890 5.196086 4.791358 4.584124 2.050933 6.284478 7.634601 4.214471 6.139509 5.835046 5.448144 4.066847 5.534423 4.189047 6.692891 6.870375 6.659757 1.769723 0.000000 2.048649 7.850310 9.590208 7.546710 9.639293 7.814633 6.103379 5.729429 5.361644 4.427210 3.327284 3.959004 6.964915 8.299319 8.324214 10.634307 1.099678 6.064747 4.471269 3.687641 7.510730 7.733550 6.868777 10.004439 11.252633 10.209594 11.363345 6.846335 8.569256 0.000000 2.133028 6.641828 8.645173 6.537807 8.452510 7.136018 5.173167 5.132647 4.220132 4.078338 2.769947 2.874512 6.513672 7.141719 7.432766 9.366761 1.107187 4.761056 4.488738 2.397623 6.893376 7.291508 6.682493 8.878998 9.884442 8.907061 10.192614 6.267682 7.966139 1.804635 0.000000 2.134791 7.267461 8.388485 6.558909 8.749237 6.530679 5.194456 5.166376 4.230148 4.108744 2.783436 2.873118 6.568183 7.486425 7.149698 9.867369 1.107640 4.771569 4.529076 2.378246 7.200539 7.154018 6.696830 8.979634 10.390079 9.590502 10.651422 5.576677 7.210595 1.804435 1.810214 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8925795 0.2573279 0.2383880</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= 195 195 195 195 196 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="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= 8778 NPrTT= 44953 LenC2= 7909 LenP2D= 25964.</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= 200 RedAO= T EigKep= 4.84D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 196 196 196 197 197 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">-816.704883822820</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.526476262061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.178407560759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.972150528861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.445674266800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.053903487775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081752958914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.092474328970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038570841195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101106285035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008631956065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101892203350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000785918315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101944946754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052743404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101959244937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014298183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101891218179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068026758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101890833972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000384208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101891743141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000909170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101891813849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101891837370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101891838785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101891838886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.101891838918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-817.101891839</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.138997962039e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.377051252833e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.512164668288e+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=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   939524096 MDV=   737368033</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368033 LenY=   737327592</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.07893872e+00 7.96226982e-01 7.57653827e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011166279 -0.001551198 -0.005295404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025591649 -0.053419610 -0.022466575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060465493 0.013797509 0.010192503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004323991 0.009732060 -0.000481228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007189408 -0.008539106 -0.004923512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001907557 -0.010674304 0.001697524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008242156 -0.001092202 -0.000100376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201744 0.002875903 0.001591692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006836642 0.002598443 0.002857630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003747769 -0.000733669 0.003520286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035574 0.001800442 -0.010253764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005914776 -0.002049844 0.004157772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011565071 -0.004579110 -0.011269479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027132187 0.052222332 0.025985425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044917450 -0.008631893 -0.007486895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002866881 -0.002136470 0.002284903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007213083 -0.000724435 -0.011845613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002622032 0.000524906 0.001001689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002156529 -0.000227158 -0.002210384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003738883 -0.000656205 0.005342531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000290997 0.001648020 0.000360440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003138446 0.003607196 0.000473713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004719970 0.000619006 -0.001532752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011890239 0.001018506 -0.001817189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001665354 -0.000046250 0.000550593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001207753 0.006448453 0.001495647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002047617 0.000683169 -0.001602658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010149020 -0.005328076 -0.002579373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007523585 0.004321647 0.000399889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004483704 -0.000888842 0.006920599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062570 -0.005412767 0.006997529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001811743 0.004793545 0.008034836</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060465493</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013063833</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">-817.115290356753</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115337573328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047216576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115396862843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059289514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115395757010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001105832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115397328806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001571796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115397294685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115397349367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115397351008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115397351098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115397351102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115397351139</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">-817.115397351</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.132721302588e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.361308250339e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.504575525451e+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=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   939524096 MDV=   737368033</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368033 LenY=   737327592</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=  20100 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="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-18.800122 -18.744155 -18.722327 -14.047863 -14.027724 -14.007025 -10.043235 -10.019907 -9.973750 -9.957293 -9.946190 -9.927789 -9.918934 -9.915959 -9.915049 -9.907250 -9.890701 -0.976565 -0.976012 -0.945716 -0.867136 -0.837696 -0.821666 -0.780545 -0.708679 -0.694309 -0.649747 -0.633983 -0.626124 -0.589174 -0.558993 -0.539481 -0.527181 -0.506013 -0.487807 -0.472878 -0.468716 -0.452002 -0.419548 -0.413455 -0.404793 -0.398417 -0.389177 -0.384155 -0.379257 -0.374589 -0.370565 -0.356938 -0.353678 -0.339837 -0.332971 -0.331905 -0.329096 -0.320801 -0.287696 -0.283384 -0.239835 -0.231695 -0.229010 -0.226787 -0.210302 -0.202443 -0.198709 -0.046026 -0.038865 -0.025778 0.029924 0.037042 0.056837 0.079479 0.084098 0.086300 0.098586 0.099242 0.109334 0.114054 0.130128 0.137923 0.143853 0.149881 0.151979 0.159857 0.162349 0.162566 0.167036 0.177816 0.183446 0.187953 0.193857 0.207171 0.210616 0.219723 0.226452 0.239605 0.245507 0.252393 0.260214 0.263968 0.272884 0.284926 0.290860 0.295115 0.300898 0.313571 0.321446 0.329259 0.336491 0.341583 0.360146 0.364295 0.371667 0.372945 0.386148 0.395518 0.405917 0.411052 0.422849 0.440922 0.443163 0.447461 0.454465 0.464602 0.466360 0.480901 0.488241 0.518947 0.526296 0.535537 0.542757 0.551643 0.573329 0.583679 0.601301 0.622700 0.631271 0.637851 0.662463 0.689178 0.699731 0.722700 0.744002 0.750822 0.775577 0.779449 0.785794 0.810337 0.829552 0.860344 0.868750 0.880618 0.899373 0.914599 0.923142 0.944375 0.954120 0.958040 0.987362 0.992558 1.031026 1.037241 1.043548 1.048621 1.061267 1.069982 1.074293 1.093151 1.104225 1.126754 1.152395 1.159441 1.167709 1.205543 1.240922 1.258049 1.302393 1.339758 1.374128 1.384969 1.467486 1.546607 1.655206 1.757405 1.793451 22.285009 22.386193 22.420670 22.506174 22.533200 22.561258 22.582714 22.642981 22.661236 22.707013 22.787832 31.451128 31.500604 31.561179 41.538391 41.555227 41.588065</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">29.116386 29.117781 29.117485 22.044745 22.045627 22.045398 15.960473 15.959565 15.956942 15.958297 15.955176 15.955182 15.954204 15.958120 15.954593 15.953439 15.955433 2.280926 2.520019 2.484070 2.212617 2.131593 2.030989 1.625854 1.562497 1.706307 1.595208 1.717489 1.495889 1.754874 1.527696 1.642472 1.605085 1.516804 1.344014 1.688913 1.617501 1.298615 1.164213 1.578212 1.296555 1.338004 1.333019 1.414313 1.580786 1.080960 1.324850 1.876630 1.730425 1.290618 1.336620 1.669709 1.392498 1.540004 2.032742 1.570651 1.906510 2.230725 1.671886 1.755719 2.327288 1.944747 1.880100 1.440737 1.666876 2.265532 2.374893 1.912132 1.536241 1.552912 1.467127 1.542314 1.262085 1.510960 1.428658 1.223808 1.258366 1.408721 1.658509 1.654103 1.590976 1.055683 1.223150 1.156681 1.702272 1.429237 1.266045 1.234055 1.516400 1.505909 1.628170 1.273057 1.163108 1.857491 1.557157 1.566137 1.423195 1.520386 1.469768 1.959408 1.543886 1.869835 1.427670 1.569758 1.389252 2.030452 1.900466 1.839499 1.904944 1.675565 1.901454 1.881879 2.872930 2.025614 2.215209 1.831324 2.302736 2.497996 1.899388 1.800473 2.229723 2.381885 2.530679 2.173693 2.347223 2.190670 2.080373 2.110124 2.915842 2.096717 2.170429 2.238954 2.273871 2.995564 2.207349 2.529717 2.186240 2.186136 2.436292 2.368822 2.516602 2.631988 2.673051 2.712074 2.522540 2.656665 2.672267 2.832316 2.660892 2.955669 2.834148 2.825803 2.928039 2.908516 2.980544 2.979464 2.847535 2.911010 2.897159 2.698762 2.878095 2.683053 2.931116 2.875485 2.581574 2.777362 2.634927 2.605315 2.707964 2.812243 2.715410 2.800620 2.966077 2.755488 2.694786 2.796722 3.445952 3.714360 3.053129 4.388773 5.130996 5.181760 5.389334 57.406596 57.396356 57.396079 57.390590 57.409288 57.393417 57.407771 57.394995 57.396417 57.396863 57.385513 80.073835 80.074205 80.072904 105.846304 105.841151 105.843458</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.132721302588D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2895.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T20:52:16.000+01:00</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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.258069 -0.254796 -0.295076 -0.379395 -0.403556 -0.635194 0.199349 0.466394 -0.319323 -0.579808 0.347064 -0.387467 -0.854267 0.285435 0.248720 -0.617335 -0.540098 0.255452 0.268980 0.250708 0.282528 0.233550 0.226508 0.367817 0.225713 0.268578 0.227206 0.340994 0.335242 0.245877 0.227068 0.221200</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="58">-14.00703 -10.04323 -10.01991 -9.97375 -9.95729 -9.94619 -9.92779 -9.91893 -9.91596 -9.91505 -9.90725 -9.89070 -0.97657 -0.97601 -0.94572 -0.86714 -0.83770 -0.82167 -0.78054 -0.70868 -0.69431 -0.64975 -0.63398 -0.62612 -0.58917 -0.55899 -0.53948 -0.52718 -0.50601 -0.48781 -0.47288 -0.46872 -0.45200 -0.41955 -0.41345 -0.40479 -0.39842 -0.38918 -0.38416 -0.37926 -0.37459 -0.37056 -0.35694 -0.35368 -0.33984 -0.33297 -0.33190 -0.32910 -0.32080 -0.28770 -0.28338 -0.23983 -0.23170 -0.22901 -0.22679 -0.21030 -0.20244 -0.19871</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.04603 -0.03886 -0.02578 0.02992 0.03704 0.05684 0.07948 0.08410 0.08630 0.09859 0.09924 0.10933 0.11405 0.13013 0.13792 0.14385 0.14988 0.15198 0.15986 0.16235 0.16257 0.16704 0.17782 0.18345 0.18795 0.19386 0.20717 0.21062 0.21972 0.22645 0.23961 0.24551 0.25239 0.26021 0.26397 0.27288 0.28493 0.29086 0.29512 0.30090 0.31357 0.32145 0.32926 0.33649 0.34158 0.36015 0.36429 0.37167 0.37294 0.38615 0.39552 0.40592 0.41105 0.42285 0.44092 0.44316 0.44746 0.45447 0.46460 0.46636 0.48090 0.48824 0.51895 0.52630 0.53554 0.54276 0.55164 0.57333 0.58368 0.60130 0.62270 0.63127 0.63785 0.66246 0.68918 0.69973 0.72270 0.74400 0.75082 0.77558 0.77945 0.78579 0.81034 0.82955 0.86034 0.86875 0.88062 0.89937 0.91460 0.92314 0.94438 0.95412 0.95804 0.98736 0.99256 1.03103 1.03724 1.04355 1.04862 1.06127 1.06998 1.07429 1.09315 1.10422 1.12675 1.15239 1.15944 1.16771 1.20554 1.24092 1.25805 1.30239 1.33976 1.37413 1.38497 1.46749 1.54661 1.65521 1.75740 1.79345 22.28501 22.38619 22.42067 22.50617 22.53320 22.56126 22.58271 22.64298 22.66124 22.70701 22.78783 31.45113 31.50060 31.56118 41.53839 41.55523 41.58807</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="200">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   O  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   N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|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="200">1.13233 0.85935 0.94559 0.90233 0.99567 1.30195 1.13144 0.20144 0.47240 0.32204 1.13250 0.85920 0.97032 0.85956 1.23952 1.07396 1.07281 0.40344 0.27650 0.40089 1.13247 0.85928 0.96423 0.86626 1.02045 1.27720 1.09852 0.23014 0.46104 0.42612 1.15916 0.83099 0.80882 0.79206 0.95263 0.95084 1.18832 0.12561 0.12036 0.44713 1.15912 0.83121 0.82164 0.71067 0.94173 1.01929 1.16201 0.09465 0.18798 0.46999 1.15908 0.83134 0.82274 0.72958 0.98774 0.97382 1.19378 0.18887 0.21638 0.53244 1.17430 0.81396 0.74827 0.41628 0.78690 0.86529 0.93658 -0.10859 0.22691 -0.06463 1.17444 0.81386 0.76036 0.39185 0.91588 0.74553 0.90597 -0.15939 0.18753 -0.17903 1.17439 0.81398 0.75296 0.54134 0.91930 0.75629 0.93618 0.05653 0.23118 0.13235 1.17432 0.81402 0.74640 0.57536 0.91640 0.79767 0.92297 0.13610 0.25291 0.21678 1.17449 0.81400 0.77825 0.31882 0.76333 0.79903 0.96198 -0.04300 0.19468 -0.09949 1.17430 0.81415 0.74401 0.54223 0.91565 0.81144 0.91580 0.05921 0.28472 0.11103 1.17417 0.81429 0.72134 0.74455 0.92420 0.93702 0.87879 0.22917 0.23264 0.17110 1.17450 0.81435 0.79139 0.13101 0.86077 0.83661 0.78933 0.07277 0.08397 0.15618 1.17451 0.81442 0.79346 0.13806 0.86316 0.84662 0.77395 0.02744 0.13417 0.16223 1.17424 0.81444 0.73157 0.69802 0.88900 0.85718 0.94541 0.15027 0.14816 0.20467 1.17435 0.81432 0.74847 0.68824 0.87596 0.96104 0.79812 0.17693 0.18509 0.11495 0.51306 0.23454 0.51154 0.22786 0.51484 0.23895 0.50363 0.22113 0.50792 0.26162 0.51163 0.26432 0.46434 0.16185 0.51155 0.26262 0.50481 0.22604 0.51140 0.26232 0.48449 0.16439 0.48715 0.17069 0.51277 0.23984 0.51128 0.26253 0.51186 0.26916</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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.264551 -0.288686 -0.335722 -0.375916 -0.398308 -0.635766 0.204720 0.443002 -0.314517 -0.552937 0.337921 -0.372534 -0.827256 0.289125 0.271986 -0.612965 -0.537476 0.252403 0.260599 0.246210 0.275247 0.230455 0.224047 0.373813 0.225837 0.269145 0.226283 0.351120 0.342163 0.247390 0.226185 0.218984</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">1.17474502e+00 9.56176996e-01 5.85327389e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9859 2.4304 1.4878</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1274</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.8916 -101.5279 -93.5473</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7715 9.7873 -1.1937</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.4306 -7.2056 0.7750 4.7715 9.7873 -1.1937</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.7455 38.1345 -7.2375 9.6438 -57.8346 36.6341 16.6477 -6.1198 6.1125 0.0653</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3920.6953 -831.8892 -673.4543 134.2793 172.4929 15.4551 -16.7061 -53.1912 -44.0508 -953.9431 -837.9609 -289.6448 -54.2660 -10.0443 6.6123</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">-817.1153974</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.203E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.352E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.7810175,-5.3571945,0.576177,3.5474654,7.2765882,-0.8874741</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.174745 0.956177 0.5853274</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="4.2953545"
                        y3="-0.38785049"
                        z3="-0.20062435">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018848 0.000023977 0.000018375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000079501 -0.000167132 -0.000078620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000088633 0.000000540 -0.000031051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000188221 -0.000159430 0.000039669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007908 -0.000031749 0.000120967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000067631 0.000090339 0.000057786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000043351 0.000010337 -0.000083671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000032208 0.000006255 0.000041759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013825 0.000003457 0.000029599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000104591 -0.000013364 -0.000100176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000094979 -0.000001316 0.000044966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000054580 -0.000017598 -0.000005312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011054 0.000027756 0.000014490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020655 0.000336400 0.000087257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000181872 -0.000114812 0.000016884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000027661 -0.000016346 -0.000051632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000038805 -0.000008813 0.000043228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000013336 -0.000014212 -0.000004450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015050 0.000008928 0.000023389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004331 0.000003042 -0.000028144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007525 -0.000002072 0.000030067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016152 -0.000011492 -0.000023363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000022605 0.000005828 -0.000008257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004982 0.000046196 -0.000059625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010520 -0.000000425 0.000028227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006379 0.000015301 -0.000003822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007393 -0.000001688 0.000010894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003472 0.000004166 -0.000022537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000030877 -0.000021856 -0.000013641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011796 0.000000467 -0.000023531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000019854 0.000018078 -0.000032512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013369 -0.000018762 -0.000037212</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.55907411"
                        y3="-1.92982948"
                        z3="-0.22581094"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.07516987"
                        y3="1.92269993"
                        z3="0.55915641"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.31039615"
                        y3="0.36998776"
                        z3="0.20896587"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.48045975"
                        y3="-0.64953077"
                        z3="0.17983074"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.89283598"
                        y3="2.68512382"
                        z3="0.4932494"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.12921071"
                        y3="0.1713226"
                        z3="0.11079127"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7611604"
                        y3="0.09416829"
                        z3="-1.16558961"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.88330758"
                        y3="0.04477607"
                        z3="1.2947243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.15832426"
                        y3="-0.08866725"
                        z3="-1.20296429"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.91873507"
                        y3="-0.20586656"
                        z3="-0.01188361"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28235886"
                        y3="-0.13975517"
                        z3="1.2524269"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.04867702"
                        y3="0.16892088"
                        z3="-2.44292711"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.12929794"
                        y3="-0.83114536"
                        z3="0.03674754"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.82809815"
                        y3="1.67063065"
                        z3="0.42990862"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.41556766"
                        y3="-1.76627417"
                        z3="0.02572705"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.12636842"
                        y3="-0.56273405"
                        z3="0.9937235"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.36379151"
                        y3="0.07836359"
                        z3="2.25847824"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.68425622"
                        y3="-0.15995631"
                        z3="-2.16041155"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.84461005"
                        y3="-0.2409435"
                        z3="2.18470543"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.66296484"
                        y3="-0.74446356"
                        z3="-2.54980622"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.74320674"
                        y3="1.02881629"
                        z3="-2.43811423"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.60462665"
                        y3="0.2530706"
                        z3="-3.32719512"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.80101566"
                        y3="0.31525505"
                        z3="0.38098993"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.03675626"
                        y3="-1.8846452"
                        z3="0.93268265"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.83714089"
                        y3="-2.68976966"
                        z3="-0.13473034"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.08412962"
                        y3="-1.60979579"
                        z3="-0.84190219"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.10697863"
                        y3="2.51218844"
                        z3="0.41132426"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.24781146"
                        y3="3.62528915"
                        z3="0.65105171"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.14892871"
                        y3="-0.70125387"
                        z3="0.61362613"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.81781478"
                        y3="-1.45635015"
                        z3="1.57001209"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.08907474"
                        y3="0.33181716"
                        z3="1.64583751"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N3O3/c1-7-6-8(17-3)4-5-9(7)14(10(12)15)11(16)13-2/h4-6,13H,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,12,9,10,8,11,7,15,14,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNNC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s1s10;s9s11;s8;s2s4s5;s3s4s6;s5;s1;s9;s10;s12;s13;s13;s13;s5;s16;s16;s16;s6;s6;s17;s17;s17;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216873</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-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(C11H15N3O3)]</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="4.29535"
                        y3="-0.38785"
                        z3="-0.20062"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.55907"
                        y3="-1.92983"
                        z3="-0.22581"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.07517"
                        y3="1.9227"
                        z3="0.55916"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.3104"
                        y3="0.36999"
                        z3="0.20897"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.48046"
                        y3="-0.64953"
                        z3="0.17983"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.89284"
                        y3="2.68512"
                        z3="0.49325"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.12921"
                        y3="0.17132"
                        z3="0.11079"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.76116"
                        y3="0.09417"
                        z3="-1.16559"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.88331"
                        y3="0.04478"
                        z3="1.29472"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.15832"
                        y3="-0.08867"
                        z3="-1.20296"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.91874"
                        y3="-0.20587"
                        z3="-0.01188"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28236"
                        y3="-0.13976"
                        z3="1.25243"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.04868"
                        y3="0.16892"
                        z3="-2.44293"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.1293"
                        y3="-0.83115"
                        z3="0.03675"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.8281"
                        y3="1.67063"
                        z3="0.42991"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.41557"
                        y3="-1.76627"
                        z3="0.02573"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.12637"
                        y3="-0.56273"
                        z3="0.99372"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.36379"
                        y3="0.07836"
                        z3="2.25848"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.68426"
                        y3="-0.15996"
                        z3="-2.16041"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.84461"
                        y3="-0.24094"
                        z3="2.18471"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.66297"
                        y3="-0.74446"
                        z3="-2.54981"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.74321"
                        y3="1.02882"
                        z3="-2.43811"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.60463"
                        y3="0.25307"
                        z3="-3.3272"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.80102"
                        y3="0.31526"
                        z3="0.38099"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.03676"
                        y3="-1.88465"
                        z3="0.93268"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.83714"
                        y3="-2.68977"
                        z3="-0.13473"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.08413"
                        y3="-1.6098"
                        z3="-0.8419"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.10698"
                        y3="2.51219"
                        z3="0.41132"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.24781"
                        y3="3.62529"
                        z3="0.65105"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.14893"
                        y3="-0.70125"
                        z3="0.61363"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.81782"
                        y3="-1.45635"
                        z3="1.57001"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.08908"
                        y3="0.33182"
                        z3="1.64584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C11H15N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</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/C11H15N3O3/c1-7-6-8(17-3)4-5-9(7)14(10(12)15)11(16)13-2/h4-6,13H,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,12,9,10,8,11,7,15,14,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNNC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s1s10;s9s11;s8;s2s4s5;s3s4s6;s5;s1;s9;s10;s12;s13;s13;s13;s5;s16;s16;s16;s6;s6;s17;s17;s17;/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-15170.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=000216873-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=3GB</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">000216873</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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000321 0.000069 0.084889 0.014805</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.939874e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1226.3452305813</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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="4.295354"
                                 y3="-0.38785"
                                 z3="-0.200624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.559074"
                                 y3="-1.929829"
                                 z3="-0.225811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.07517"
                                 y3="1.9227"
                                 z3="0.559156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.310396"
                                 y3="0.369988"
                                 z3="0.208966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.48046"
                                 y3="-0.649531"
                                 z3="0.179831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.892836"
                                 y3="2.685124"
                                 z3="0.493249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.129211"
                                 y3="0.171323"
                                 z3="0.110791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.76116"
                                 y3="0.094168"
                                 z3="-1.16559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.883308"
                                 y3="0.044776"
                                 z3="1.294724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.158324"
                                 y3="-0.088667"
                                 z3="-1.202964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.918735"
                                 y3="-0.205867"
                                 z3="-0.011884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.282359"
                                 y3="-0.139755"
                                 z3="1.252427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.048677"
                                 y3="0.168921"
                                 z3="-2.442927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.129298"
                                 y3="-0.831145"
                                 z3="0.036748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.828098"
                                 y3="1.670631"
                                 z3="0.429909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.415568"
                                 y3="-1.766274"
                                 z3="0.025727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.126368"
                                 y3="-0.562734"
                                 z3="0.993723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.363792"
                                 y3="0.078364"
                                 z3="2.258478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.684256"
                                 y3="-0.159956"
                                 z3="-2.160412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.84461"
                                 y3="-0.240943"
                                 z3="2.184705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.662965"
                                 y3="-0.744464"
                                 z3="-2.549806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.743207"
                                 y3="1.028816"
                                 z3="-2.438114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.604627"
                                 y3="0.253071"
                                 z3="-3.327195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.801016"
                                 y3="0.315255"
                                 z3="0.38099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.036756"
                                 y3="-1.884645"
                                 z3="0.932683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.837141"
                                 y3="-2.68977"
                                 z3="-0.13473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.08413"
                                 y3="-1.609796"
                                 z3="-0.841902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.106979"
                                 y3="2.512188"
                                 z3="0.411324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.247811"
                                 y3="3.625289"
                                 z3="0.651052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.148929"
                                 y3="-0.701254"
                                 z3="0.613626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.817815"
                                 y3="-1.45635"
                                 z3="1.570012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.089075"
                                 y3="0.331817"
                                 z3="1.645838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O3/c1-7-6-8(17-3)4-5-9(7)14(10(12)15)11(16)13-2/h4-6,13H,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,12,9,10,8,11,7,15,14,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNNC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s1s10;s9s11;s8;s2s4s5;s3s4s6;s5;s1;s9;s10;s12;s13;s13;s13;s5;s16;s16;s16;s6;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.054144 0.000000 7.761477 4.213870 0.000000 5.671553 2.353727 2.376547 0.000000 7.789513 2.344234 2.631448 2.397800 0.000000 6.069757 4.717914 2.312621 2.369605 4.232488 0.000000 4.215021 2.716330 3.679186 1.456563 3.702471 2.740447 0.000000 3.695136 3.219198 4.586470 2.501365 4.511606 3.492922 1.426345 0.000000 3.750372 3.489459 4.442658 2.469204 4.557139 3.281537 1.409388 2.463839 0.000000 2.379305 4.261896 5.877085 3.773053 5.832887 4.458770 2.431223 1.409572 2.807475 0.000000 1.401364 4.802976 6.386218 4.273866 6.417421 4.810516 2.817582 2.464993 2.431668 1.417968 0.000000 2.495006 4.488447 5.782513 3.775783 5.883912 4.317193 2.456857 2.866282 1.411802 2.459053 1.416978 0.000000 4.920216 3.406120 4.609545 2.943620 4.396118 3.957905 2.559907 1.514270 3.854094 2.544546 3.854344 4.380029 0.000000 6.444301 1.265385 2.958251 1.463892 1.370801 3.755180 2.472102 3.264440 3.380168 4.524584 5.086843 4.628025 3.387906 0.000000 6.490884 3.669558 1.278840 1.417217 2.859369 1.381276 2.486125 3.425655 3.277656 4.653275 5.123363 4.566168 3.697926 2.550329 0.000000 8.822213 2.872208 3.961028 3.773498 1.464681 5.695890 4.941309 5.628409 5.741807 6.894933 7.498552 7.000899 5.376706 2.470145 4.320958 0.000000 1.465481 6.931908 8.580877 6.551164 8.645660 6.857833 5.127376 4.914183 4.296886 3.722829 2.451988 2.886906 6.255156 7.323424 7.326009 9.666130 0.000000 4.660656 3.728531 4.256258 2.662414 4.430449 3.389741 2.162459 3.447085 1.095375 3.902541 3.429732 2.177295 4.720333 3.461039 3.268541 5.588394 4.969179 0.000000 2.547222 4.988084 6.701082 4.674616 6.612121 5.285072 3.434583 2.180034 3.901704 1.094711 2.161773 3.436481 2.767110 5.333696 5.515628 7.600458 4.009328 4.996793 0.000000 2.795717 5.296731 6.509036 4.641213 6.647780 5.038987 3.441580 3.959487 2.172650 3.459838 2.198119 1.093393 5.473032 5.449937 5.344869 7.726448 2.593917 2.502370 4.348829 0.000000 5.498250 2.758451 4.753750 3.044995 3.924055 4.590762 2.923181 2.155804 4.218326 3.194327 4.422636 4.847430 1.105914 2.974543 4.008606 4.664707 6.790140 4.985065 3.420112 5.913731 0.000000 5.692135 3.783319 3.901373 2.786178 4.142830 3.370257 2.827247 2.180827 4.189029 3.345631 4.562987 4.913217 1.105357 3.391997 3.132806 5.231565 6.983011 4.918006 3.638379 5.987919 1.778605 0.000000 4.879313 4.366376 5.606451 4.023110 5.459108 4.770018 3.471664 2.173083 4.634996 2.653887 4.069030 4.893060 1.102641 4.468331 4.695046 6.365705 6.307298 5.593592 2.420089 5.970144 1.790586 1.791341 0.000000 8.147628 3.230312 1.772703 2.497154 1.036356 3.753184 3.942132 4.822265 4.780268 6.179466 6.751368 6.162296 4.698507 2.056059 2.394127 2.199238 8.991356 4.574571 6.981640 6.908479 4.422661 4.219800 5.758836 0.000000 9.519089 3.665845 4.299211 4.415076 2.124700 6.184494 5.620474 6.475668 6.237058 7.717234 8.185374 7.531024 6.363396 3.219608 4.815418 1.105647 10.248915 5.897207 8.494458 8.147714 5.705943 6.187495 7.385228 2.582824 0.000000 8.452257 2.403205 4.726199 3.983050 2.094933 6.160582 4.896742 5.473331 5.639479 6.622119 7.199078 6.773113 5.277532 2.529945 4.834063 1.101440 9.281281 5.571162 7.282305 7.484807 4.437590 5.357788 6.211397 3.049172 1.796294 0.000000 9.480459 3.592772 4.298536 4.389184 2.130212 6.147838 5.590969 6.097186 6.550809 7.409274 8.167362 7.798230 5.575204 3.179521 4.793793 1.106454 10.426894 6.491694 8.011762 8.596454 4.817929 5.324827 6.481428 2.616805 1.796368 1.794831 0.000000 5.131002 4.786772 3.239664 2.576610 4.787460 1.017963 2.360183 2.959971 2.733350 3.684887 3.933561 3.531648 3.696198 4.039693 2.110234 6.237576 5.915116 3.066175 4.516252 4.268399 4.468432 3.323027 4.396338 4.483287 6.786897 6.550925 6.746031 0.000000 6.896181 5.632505 2.499299 3.285779 4.845705 1.017261 3.757386 4.450277 4.216166 5.369600 5.698890 5.196086 4.791358 4.584124 2.050933 6.284478 7.634600 4.214470 6.139508 5.835045 5.448144 4.066847 5.534422 4.189047 6.692891 6.870375 6.659758 1.769723 0.000000 2.048650 7.850310 9.590209 7.546710 9.639294 7.814634 6.103379 5.729429 5.361643 4.427210 3.327285 3.959004 6.964915 8.299319 8.324215 10.634307 1.099678 6.064747 4.471269 3.687641 7.510730 7.733550 6.868777 10.004440 11.252633 10.209595 11.363346 6.846334 8.569255 0.000000 2.133028 6.641828 8.645173 6.537807 8.452510 7.136019 5.173167 5.132648 4.220131 4.078339 2.769947 2.874512 6.513673 7.141720 7.432766 9.366762 1.107187 4.761056 4.488739 2.397624 6.893376 7.291508 6.682493 8.878998 9.884442 8.907061 10.192614 6.267681 7.966138 1.804635 0.000000 2.134792 7.267462 8.388485 6.558909 8.749237 6.530679 5.194457 5.166377 4.230148 4.108744 2.783437 2.873118 6.568183 7.486425 7.149698 9.867370 1.107640 4.771568 4.529077 2.378246 7.200540 7.154019 6.696830 8.979634 10.390079 9.590503 10.651423 5.576677 7.210595 1.804436 1.810213 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15N3O3</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="-4.336104"
                                 y3="-0.421218"
                                 z3="0.225011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.491089"
                                 y3="-1.96686"
                                 z3="-0.329485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.049626"
                                 y3="1.941691"
                                 z3="-0.103896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.269126"
                                 y3="0.367791"
                                 z3="-0.129063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.422272"
                                 y3="-0.64214"
                                 z3="-0.434761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.882417"
                                 y3="2.678617"
                                 z3="0.225292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.170591"
                                 y3="0.163136"
                                 z3="-0.045966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.771212"
                                 y3="-0.245725"
                                 z3="1.181449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.956377"
                                 y3="0.363532"
                                 z3="-1.198682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.169786"
                                 y3="-0.4193"
                                 z3="1.208958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.961911"
                                 y3="-0.207934"
                                 z3="0.052025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.35674"
                                 y3="0.187027"
                                 z3="-1.166827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.071806"
                                 y3="-0.521437"
                                 z3="2.40877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.072375"
                                 y3="-0.843128"
                                 z3="-0.306399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.802269"
                                 y3="1.675549"
                                 z3="-0.010612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.342595"
                                 y3="-1.767945"
                                 z3="-0.610427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.199827"
                                 y3="-0.263939"
                                 z3="-0.948395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.460939"
                                 y3="0.648092"
                                 z3="-2.133248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.672414"
                                 y3="-0.738457"
                                 z3="2.127597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.943984"
                                 y3="0.343058"
                                 z3="-2.075841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.673585"
                                 y3="-1.435768"
                                 z3="2.250957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.779959"
                                 y3="0.302335"
                                 z3="2.613057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.557447"
                                 y3="-0.670131"
                                 z3="3.301938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.753367"
                                 y3="0.33843"
                                 z3="-0.38098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.938612"
                                 y3="-1.645896"
                                 z3="-1.53364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.753391"
                                 y3="-2.695546"
                                 z3="-0.685019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.03537"
                                 y3="-1.854416"
                                 z3="0.247959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.117698"
                                 y3="2.499124"
                                 z3="0.286937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.248611"
                                 y3="3.623591"
                                 z3="0.313302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.214569"
                                 y3="-0.48953"
                                 z3="-0.589648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.920611"
                                 y3="-0.974373"
                                 z3="-1.750383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.164427"
                                 y3="0.771689"
                                 z3="-1.339659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O3/c1-7-6-8(17-3)4-5-9(7)14(10(12)15)11(16)13-2/h4-6,13H,12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,12,9,10,8,11,7,15,14,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNNC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s1s10;s9s11;s8;s2s4s5;s3s4s6;s5;s1;s9;s10;s12;s13;s13;s13;s5;s16;s16;s16;s6;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8925796 0.2573279 0.2383881</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= 8778 NPrTT= 44953 LenC2= 7909 LenP2D= 25964.</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= 200 RedAO= T EigKep= 4.84D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 196 197 197 197 197 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">-816.722155009018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.441782828409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.280372180609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.967658731525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.525875903116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.088018468670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120359737145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.104224608537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016206139867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.114222735957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009998127420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115301467057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001078731101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115397040434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095573377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115409108336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012067902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115372634879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036473457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115371983449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000651431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115372984126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001000677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115372987516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115373021698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115373023760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115373023816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115373023847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.115373023857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-817.115373024</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.132722276047e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.361308531628e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.504575700418e+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=206216596.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141346 IEndB=      141346 NGot=   402653184 MDV=   200496789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200496789 LenY=   200456348</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=  20100 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= 402652660 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=206084747.</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= 20100 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= 8.72D-15 1.01D-09 XBig12= 3.67D+02 8.55D+00.</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= 8.72D-15 1.01D-09 XBig12= 1.42D+02 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 5.03D-01 7.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 3.38D-04 1.33D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 4.47D-08 1.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 2.93D-12 2.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 1.27D-15 3.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 468 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 153.56 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">216.690 3.319 121.786 4.668 -5.452 122.190</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">372.411 30.741 213.487 0.763 -19.431 225.805</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">PT1892.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T21:00:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.80012 -18.74414 -18.72233 -14.04787 -14.02773 -14.00703 -10.04322 -10.01992 -9.97375 -9.95729 -9.94618 -9.92778 -9.91892 -9.91596 -9.91504 -9.90725 -9.89070 -0.97656 -0.97601 -0.94572 -0.86713 -0.83770 -0.82167 -0.78054 -0.70868 -0.69431 -0.64975 -0.63398 -0.62612 -0.58917 -0.55899 -0.53948 -0.52718 -0.50601 -0.48781 -0.47288 -0.46872 -0.45200 -0.41954 -0.41346 -0.40479 -0.39841 -0.38918 -0.38415 -0.37925 -0.37459 -0.37056 -0.35694 -0.35368 -0.33984 -0.33297 -0.33191 -0.32909 -0.32080 -0.28769 -0.28338 -0.23983 -0.23169 -0.22901 -0.22678 -0.21030 -0.20245 -0.19871</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.04602 -0.03886 -0.02577 0.02993 0.03705 0.05684 0.07949 0.08410 0.08631 0.09859 0.09924 0.10933 0.11405 0.13013 0.13792 0.14387 0.14989 0.15198 0.15985 0.16235 0.16257 0.16704 0.17782 0.18345 0.18797 0.19386 0.20718 0.21063 0.21973 0.22645 0.23962 0.24550 0.25239 0.26022 0.26399 0.27289 0.28494 0.29087 0.29515 0.30092 0.31361 0.32147 0.32927 0.33649 0.34156 0.36017 0.36432 0.37169 0.37294 0.38615 0.39552 0.40592 0.41110 0.42285 0.44093 0.44319 0.44749 0.45448 0.46461 0.46636 0.48090 0.48824 0.51895 0.52629 0.53553 0.54276 0.55165 0.57332 0.58369 0.60131 0.62269 0.63127 0.63784 0.66247 0.68919 0.69974 0.72269 0.74405 0.75083 0.77559 0.77944 0.78579 0.81032 0.82956 0.86035 0.86874 0.88064 0.89940 0.91458 0.92313 0.94438 0.95413 0.95803 0.98736 0.99255 1.03102 1.03724 1.04355 1.04862 1.06125 1.06997 1.07430 1.09315 1.10423 1.12675 1.15239 1.15942 1.16771 1.20553 1.24093 1.25806 1.30242 1.33976 1.37417 1.38497 1.46749 1.54667 1.65521 1.75741 1.79346 22.28501 22.38621 22.42066 22.50619 22.53320 22.56125 22.58272 22.64299 22.66124 22.70702 22.78784 31.45113 31.50059 31.56117 41.53840 41.55523 41.58806</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 O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.264594 -0.288691 -0.335820 -0.376112 -0.398391 -0.635819 0.204701 0.443047 -0.314504 -0.552909 0.338011 -0.372610 -0.827233 0.289164 0.272352 -0.612939 -0.537438 0.252376 0.260588 0.246204 0.275237 0.230445 0.224047 0.373820 0.225844 0.269121 0.226286 0.351122 0.342171 0.247386 0.226168 0.218969</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.264594 -0.288691 -0.335820 -0.376112 -0.024571 0.057474 0.204701 0.443047 -0.062128 -0.292321 0.338011 -0.126406 -0.097503 0.289164 0.272352 0.108312 0.155085</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">-1.17324756e+00 1.08809584e+00 -2.75717600e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.16690125e+02 3.31876625e+00 1.21786380e+02 4.66812704e+00 -5.45232295e+00 1.22190100e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.1399 -3.9810 0.0002 0.0005 0.0005 3.2641 33.2811 51.6326 54.7796</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               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">33.2631 51.6134 54.7556 79.0277 86.0288 98.3123 110.6180 139.9911 158.6594 173.1100 181.7371 218.1670 220.9047 246.0088 261.7240 314.3556 349.4750 389.3275 394.1065 410.5711 427.9742 462.6003 502.7045 518.7781 536.3565 561.3528 575.3520 587.3704 617.8606 699.5216 713.6065 724.9540 731.0356 771.3563 805.7111 841.3066 876.8586 880.4874 925.1473 935.3765 981.4460 1026.0933 1035.4318 1047.8592 1060.6368 1107.7184 1112.0276 1122.7246 1127.2216 1145.3574 1148.8208 1180.0859 1204.4923 1221.6435 1271.1089 1282.7212 1375.2239 1384.7387 1395.8369 1419.2026 1419.8131 1438.5785 1464.4420 1467.2676 1471.5925 1472.4383 1477.8128 1486.7138 1495.1876 1531.2243 1569.4592 1578.4630 1617.7900 1626.5012 1673.1571 2960.4210 2976.0961 2982.6651 3049.1129 3052.5964 3064.1429 3093.8254 3110.6507 3127.0909 3142.3591 3154.3859 3169.1027 3286.0849 3535.4771 3692.2030</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">4.0893 4.8236 4.4796 1.0825 3.9555 3.4441 7.9692 1.1521 2.5985 3.7574 3.5937 2.5258 2.2262 1.7697 4.6429 3.2763 5.4294 5.6375 4.7060 4.6870 6.2617 3.1534 1.2121 2.6578 1.7375 2.6661 3.5930 4.2449 3.1607 11.1533 6.1461 4.5471 5.8782 3.9262 1.4437 1.1088 3.0584 1.7090 4.5645 1.4090 2.2271 2.1492 3.5573 1.7057 2.0140 3.7933 1.2758 1.2937 2.0360 1.5110 1.8056 1.5698 2.3565 2.7780 1.5345 4.5575 7.4387 4.8419 1.2427 2.1813 1.2806 1.2630 1.0641 1.0503 1.0963 1.0772 1.4554 1.0465 1.9788 2.2681 1.3483 6.5555 3.0455 5.6469 5.6329 1.0331 1.0356 1.0370 1.1040 1.1017 1.0972 1.0996 1.0983 1.0994 1.0890 1.0919 1.0956 1.0831 1.0450 1.1047</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0027 0.0076 0.0079 0.0040 0.0172 0.0196 0.0575 0.0133 0.0385 0.0663 0.0699 0.0708 0.0640 0.0631 0.1874 0.1908 0.3907 0.5035 0.4307 0.4655 0.6757 0.3976 0.1805 0.4214 0.2945 0.4950 0.7008 0.8629 0.7109 3.2156 1.8440 1.4080 1.8509 1.3764 0.5522 0.4624 1.3855 0.7806 2.3018 0.7263 1.2639 1.3332 2.2470 1.1035 1.3349 2.7424 0.9295 0.9608 1.5242 1.1679 1.4041 1.2880 2.0143 2.4427 1.4608 4.4182 8.2889 5.4702 1.4265 2.5886 1.5210 1.5401 1.3446 1.3322 1.3988 1.3760 1.8727 1.3628 2.6064 3.1332 1.9567 9.6233 4.6963 8.8017 9.2909 5.3345 5.4041 5.4353 6.0474 6.0484 6.0697 6.2012 6.2617 6.3339 6.3358 6.4011 6.4829 6.8910 7.6959 8.8730</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.3459 0.8261 1.2613 0.5764 5.5475 5.3682 4.8995 1.0230 5.1845 1.9590 2.9969 2.7258 4.1416 0.3434 0.5430 0.8028 32.0257 2.1531 23.7960 3.9236 0.2557 9.2839 133.1384 41.3550 31.4053 18.9359 9.2261 20.9466 28.1431 0.2304 1.0059 7.2398 12.6806 3.8532 22.9721 138.1555 6.5630 16.4738 7.0900 1.4201 12.7535 46.5483 14.3003 11.9941 2.8797 64.1429 0.5594 0.8394 32.5176 22.9875 93.6994 44.5141 91.7258 133.7836 11.6735 61.8447 30.4310 338.8823 17.7152 12.4342 51.8760 3.6030 33.2010 13.8479 128.0478 12.3209 14.3052 13.3301 155.3866 393.5908 239.7815 44.2087 60.6063 99.5424 374.6286 67.2697 92.2823 18.1138 45.7830 37.7795 9.6091 21.1808 5.6520 25.3735 7.1400 4.3398 8.8185 242.7783 43.7467 65.7884</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="0.604627"
                        y3="0.253071"
                        z3="-3.327195"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.801016"
                        y3="0.315255"
                        z3="0.38099"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.036756"
                        y3="-1.884645"
                        z3="0.932683"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.837141"
                        y3="-2.68977"
                        z3="-0.13473"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.08413"
                        y3="-1.609796"
                        z3="-0.841902"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.106979"
                        y3="2.512188"
                        z3="0.411324"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.247811"
                        y3="3.625289"
                        z3="0.651052"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.148929"
                        y3="-0.701254"
                        z3="0.613626"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.817815"
                        y3="-1.45635"
                        z3="1.570012"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.089075"
                        y3="0.331817"
                        z3="1.645838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1359999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N3O3/c1-7-6-8(17-3)4-5-9(7)14(10(12)15)11(16)13-2/h4-6,13H,12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,17,12,9,10,8,11,7,15,14,6,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:32OO1O1NNNC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s8;s1s10;s9s11;s8;s2s4s5;s3s4s6;s5;s1;s9;s10;s12;s13;s13;s13;s5;s16;s16;s16;s6;s6;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
