<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005719</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.3117"
                        y3="2.4669"
                        z3="-0.1697"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.6728"
                        y3="0.5603"
                        z3="0.1170"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.9691"
                        y3="-0.1876"
                        z3="0.1911"/>
                  <atom elementType="N" id="a4" x3="1.8928" y3="0.4912" z3="1.3705"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.5533"
                        y3="-0.6351"
                        z3="-1.5712"/>
                  <atom elementType="N" id="a6" x3="6.4393" y3="1.4665" z3="0.1742"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3753"
                        y3="-1.0991"
                        z3="0.1551"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6568"
                        y3="-0.3471"
                        z3="0.4187"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.9620"
                        y3="-0.9358"
                        z3="-0.4427"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3910"
                        y3="-0.1914"
                        z3="-0.1464"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.0778"
                        y3="0.0539"
                        z3="0.0323"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.6264"
                        y3="-2.1626"
                        z3="1.0225"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9074"
                        y3="-1.4106"
                        z3="1.2859"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2377"
                        y3="-0.0517"
                        z3="-0.3812"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.8922"
                        y3="-2.3183"
                        z3="1.5878"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.2315"
                        y3="-1.5281"
                        z3="-1.6183"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.4265"
                        y3="1.9399"
                        z3="-0.2044"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.3582"
                        y3="-0.4780"
                        z3="-1.3601"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9739"
                        y3="0.7305"
                        z3="0.4789"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.6068"
                        y3="-1.3189"
                        z3="-2.1353"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.0995"
                        y3="1.0311"
                        z3="1.5296"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.5960"
                        y3="2.7897"
                        z3="-0.6461"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.3261"
                        y3="1.1342"
                        z3="0.3117"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.1776"
                        y3="0.5913"
                        z3="-0.8685"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.7783"
                        y3="0.8614"
                        z3="0.2593"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.2939"
                        y3="-0.7128"
                        z3="0.7768"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.1552"
                        y3="-2.8767"
                        z3="1.2703"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.8537"
                        y3="-1.5563"
                        z3="1.7938"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.0831"
                        y3="-3.1401"
                        z3="2.2719"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.5344"
                        y3="-2.1284"
                        z3="-2.1877"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.4080"
                        y3="-0.7755"
                        z3="-1.4469"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.7428"
                        y3="-1.3595"
                        z3="-1.5701"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.1477"
                        y3="0.2569"
                        z3="-2.1415"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.8161"
                        y3="-1.8092"
                        z3="-3.1002"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.2851"
                        y3="1.6256"
                        z3="2.4132"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.2242"
                        y3="3.7678"
                        z3="-0.9695"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.1231"
                        y3="2.3466"
                        z3="-1.4908"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.2770"
                        y3="2.9562"
                        z3="0.1924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <formula concise="C 17 H 15 N 5 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.2147999999998</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/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,11,15,12,13,16,20,10,23,21,17,7,19,8,9,14,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,20.2,23.1/rA:38O1NNN2N2N1C3C3C3C3CC3C3C3C3C3C3CC3C3C3CC2HHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s3s7;s7s8;s2;s7;s8;s3s5;s12s13;s9;s1s2;s11;s14;s5s16;s4s19;s17;s6s19;s10;s11;s11;s12;s13;s15;s16;s18;s18;s18;s20;s21;s22;s22;s22;/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-17139.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=000005719.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 opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005719</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 15 16 16 17 18 18 18 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">17 8 11 17 4 9 14 21 14 20 23 9 10 12 10 13 16 24 18 25 26 15 27 15 28 19 29 20 30 22 31 32 33 21 23 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2336 1.3952 1.4959 1.4378 1.3629 1.4056 1.3983 1.3315 1.3624 1.2968 1.1698 1.4739 1.3952 1.3952 1.3949 1.3949 1.3437 1.0861 1.5167 1.0928 1.0903 1.395 1.0873 1.3949 1.0838 1.3761 1.0862 1.4841 1.0819 1.5116 1.0946 1.0954 1.0931 1.3996 1.421 1.1024 1.081 1.0952 1.0898 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">8 8 11 4 4 9 3 14 9 9 10 2 2 10 3 3 7 7 7 8 2 2 2 18 18 25 7 7 15 8 8 15 3 3 5 12 12 13 9 9 20 1 1 2 11 11 11 31 31 32 14 14 21 5 5 16 4 4 19 17 17 17 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 2 3 3 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">11 17 17 9 14 14 21 20 10 12 12 10 13 13 7 16 16 8 24 24 18 25 26 25 26 26 15 27 27 15 28 28 5 19 19 13 29 29 20 30 30 2 22 22 31 32 33 32 33 33 21 23 23 16 34 34 19 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">118.4268 123.2046 118.2337 127.9652 110.8882 121.1445 104.7505 115.8925 120.0536 119.9945 119.9519 120.0394 119.9631 119.9975 121.747 119.0409 119.2088 120.0303 118.002 121.8757 110.1422 109.886 112.6775 109.3492 110.0977 104.5195 120.0218 120.8604 119.1175 119.9948 123.4131 116.5225 121.7379 106.5466 131.7155 120.0037 119.9432 120.0493 115.3734 125.1562 119.47 123.9482 117.8546 118.1778 110.2082 110.7543 112.6359 107.7522 108.1026 107.2047 104.896 126.6567 128.4471 126.8107 118.4701 114.7191 112.9169 118.4406 128.6424 109.0081 111.8456 110.0919 107.3631 107.5782 110.8065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0051</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9936</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">11 11 17 17 8 8 8 17 17 17 8 8 11 11 9 14 4 4 14 14 4 4 9 9 3 3 20 20 14 14 10 10 12 12 9 9 12 12 9 9 10 10 2 2 13 13 2 2 10 10 3 3 7 7 2 2 2 25 25 25 26 26 26 7 7 27 27 8 8 28 28 3 3 5 5 9 9 30 30 1 1 1 2 2 2 14 14 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">8 8 8 8 11 11 11 11 11 11 17 17 17 17 4 4 9 9 9 9 14 14 14 14 21 21 14 14 20 20 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">10 13 10 13 18 25 26 18 25 26 1 22 1 22 21 21 7 16 7 16 5 19 5 19 19 35 3 19 16 34 3 16 3 16 8 24 8 24 15 27 15 27 7 24 7 24 15 28 15 28 20 30 20 30 31 32 33 31 32 33 31 32 33 13 29 13 29 12 29 12 29 21 23 21 23 5 34 5 34 36 37 38 36 37 38 4 35 4 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">145.6918 -34.3017 -30.0072 149.9993 -85.9119 153.5601 37.4506 90.0037 -30.5242 -146.6338 -4.2989 174.0591 179.9943 -1.6477 -179.8861 -0.4155 -1.2084 179.4593 179.3695 0.0372 -179.542 0.4246 -0.0297 179.937 0.2561 -179.8282 0.0603 -179.8968 -0.1038 179.9972 90.7185 -89.9502 -89.3255 90.0058 179.9424 3.3652 -0.0136 -176.5908 -179.9498 0.2523 0.0063 -179.7917 -179.9806 -3.5396 0.0128 176.4539 179.9888 -3.1524 -0.0047 176.8542 -0.0686 179.7125 -179.4181 0.363 -175.5298 65.3309 -54.7176 -54.6794 -173.8187 66.1328 59.6157 -59.5236 -179.5721 0.0019 -179.2941 179.8034 0.5074 -0.0027 179.2925 -177.0725 2.2227 -0.2478 179.9016 179.7142 -0.1364 0.1113 -179.9864 -179.6831 0.2192 5.4207 123.986 -112.3628 -173.0387 -54.4735 69.1777 -0.0026 -179.9077 179.8443 -0.0607</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 14196 NPrTT= 73681 LenC2= 12005 LenP2D= 38226.</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= 260 RedAO= T EigKep= 6.30D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 22 out of a maximum of 206</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="108">0.00256 0.00331 0.00376 0.00489 0.00652 0.01099 0.01405 0.01473 0.01670 0.01778 0.01865 0.01934 0.01997 0.02081 0.02100 0.02111 0.02140 0.02149 0.02160 0.02162 0.02180 0.02203 0.02232 0.02242 0.02329 0.02517 0.02655 0.03750 0.04521 0.05512 0.05631 0.05716 0.06791 0.06954 0.07556 0.08396 0.09534 0.12719 0.13329 0.15019 0.15507 0.15851 0.15983 0.15998 0.16018 0.16026 0.16031 0.16063 0.16124 0.16188 0.16393 0.21911 0.22032 0.22544 0.23411 0.23684 0.24035 0.24281 0.24339 0.24708 0.25027 0.25180 0.25304 0.26800 0.27052 0.30375 0.30784 0.31391 0.32875 0.33439 0.33612 0.34188 0.34218 0.34263 0.34457 0.34470 0.34747 0.34887 0.35024 0.35248 0.35271 0.35358 0.35641 0.35840 0.35902 0.36867 0.38350 0.39601 0.42042 0.42309 0.42476 0.43309 0.44909 0.45735 0.46228 0.47051 0.47317 0.48337 0.49388 0.50166 0.51199 0.55738 0.56173 0.57811 0.60829 0.64458 0.88226 1.20166</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.94650109D-08.</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">0.00187040 0.00000126 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000072 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.39553 2.73624 2.81669 2.66543 2.64241 2.64297 2.72130 2.57956 2.56829 2.55562 2.26186 2.80344 2.69029 2.69190 2.66934 2.68076 2.66153 2.06047 2.91710 2.08049 2.08393 2.66156 2.06011 2.66393 2.06886 2.68805 2.06905 2.69076 2.05986 2.89014 2.08881 2.08664 2.08771 2.69305 2.68261 2.06829 2.05673 2.07817 2.08722 2.08947 2.04925 2.10624 2.12363 2.21034 1.95117 2.12154 1.81690 2.01943 2.06217 2.14507 2.07563 2.10924 2.09396 2.07999 2.13978 1.99440 2.14900 2.11575 2.10406 2.06197 1.96371 1.90112 1.89902 1.92866 1.91122 1.85681 2.08810 2.09018 2.10466 2.09249 2.10262 2.08748 2.14839 1.83607 2.29872 2.11425 2.08380 2.08484 2.12377 2.08261 2.07658 2.13117 2.10389 2.04792 1.92539 1.93454 1.94138 1.88663 1.88791 1.88626 1.84005 2.21609 2.22705 2.15868 2.02819 2.09631 1.98058 2.07902 2.22358 1.86793 1.96845 1.94783 1.90070 1.89043 1.88668 3.16189 3.14020 2.31211 -0.83092 -0.73432 2.40583 -1.41692 2.72152 0.70419 1.62850 -0.51625 -2.53358 -0.01706 -3.13686 -3.05938 0.10401 -3.12089 0.00361 -0.00422 -3.14028 -3.12719 0.01994 -3.14066 -0.00232 -0.01516 3.12318 -0.00362 3.14058 0.00256 -3.13483 0.00328 -3.13455 2.78271 -0.36491 -0.38600 2.74957 3.11302 -0.08664 -0.00257 3.08096 -3.10008 0.06502 0.01420 -3.10389 3.13790 0.05301 -0.00226 -3.08715 3.13846 -0.04041 -0.00455 3.09976 -0.01439 3.10442 3.13277 -0.03160 3.12773 1.03870 -1.06039 -1.02623 -3.11526 1.06883 1.01358 -1.07545 3.10865 -0.02137 -3.13671 3.09652 -0.01883 0.01652 3.13185 -3.08812 0.02721 0.00007 3.14036 3.13801 -0.00489 0.00305 3.14074 -3.11584 0.02186 0.10579 2.19567 -1.95962 -3.05724 -0.96736 1.16054 0.00229 3.14101 -3.13799 0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">-0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">-0.00003 -0.00002 -0.00006 -0.00001 -0.00003 0.00006 0.00008 0.00001 -0.00007 0.00008 0.00000 0.00012 0.00001 -0.00005 -0.00002 0.00001 0.00006 0.00001 0.00005 -0.00003 0.00002 0.00006 -0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00006 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00010 -0.00016 0.00007 -0.00001 0.00000 0.00001 0.00002 0.00007 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00002 -0.00004 -0.00001 0.00005 -0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00010 0.00009 -0.00007 0.00007 0.00000 0.00005 -0.00005 -0.00001 -0.00007 0.00008 -0.00006 -0.00005 0.00010 0.00000 0.00001 -0.00001 -0.00001 -0.00010 0.00010 -0.00002 0.00001 0.00000 0.00001 -0.00016 0.00014 0.00004 -0.00004 0.00001 0.00005 0.00000 -0.00005 -0.00001 -0.00006 0.00007 -0.00002 0.00006 -0.00004 0.00003 0.00015 -0.00014 -0.00004 0.00003 -0.00003 0.00008 -0.00015 -0.00033 -0.00030 -0.00048 -0.00045 -0.00027 -0.00040 -0.00041 -0.00014 -0.00026 -0.00028 0.00020 0.00021 0.00005 0.00005 0.00002 0.00005 0.00015 0.00003 0.00012 0.00000 -0.00002 -0.00015 0.00000 -0.00013 0.00008 -0.00004 -0.00003 0.00014 0.00006 -0.00004 -0.00083 -0.00071 -0.00089 -0.00077 0.00007 -0.00023 0.00013 -0.00017 -0.00006 0.00008 -0.00012 0.00002 -0.00005 0.00025 -0.00008 0.00022 -0.00002 0.00009 0.00001 0.00012 0.00002 0.00002 -0.00010 -0.00010 -0.00046 -0.00042 -0.00042 -0.00040 -0.00036 -0.00035 -0.00030 -0.00026 -0.00026 0.00006 0.00004 -0.00008 -0.00010 -0.00001 0.00001 -0.00011 -0.00009 0.00019 0.00010 0.00004 -0.00005 -0.00005 0.00005 -0.00005 0.00005 0.00014 0.00020 0.00016 0.00014 0.00020 0.00016 -0.00018 -0.00004 -0.00009 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="196">-0.00004 -0.00007 0.00000 0.00013 -0.00014 -0.00010 0.00012 0.00002 -0.00005 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 0.00010 0.00000 -0.00007 -0.00001 0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00006 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00005 0.00006 0.00007 0.00015 -0.00024 -0.00003 0.00007 -0.00005 -0.00004 0.00004 -0.00002 -0.00010 0.00012 0.00007 0.00000 -0.00007 -0.00007 0.00008 -0.00002 -0.00004 -0.00005 0.00010 -0.00001 -0.00007 0.00017 0.00004 -0.00004 -0.00009 -0.00007 0.00009 -0.00001 0.00007 0.00004 -0.00011 -0.00001 -0.00006 0.00008 0.00000 -0.00002 0.00002 -0.00003 -0.00003 0.00005 0.00003 -0.00006 0.00003 0.00000 -0.00007 -0.00003 0.00002 0.00006 0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00000 0.00003 0.00005 -0.00001 -0.00004 -0.00001 0.00031 -0.00028 0.00006 -0.00011 0.00001 -0.00009 0.00060 0.00087 0.00089 0.00115 0.00116 -0.00013 -0.00012 -0.00007 -0.00038 -0.00037 -0.00032 -0.00055 -0.00051 -0.00028 -0.00024 -0.00027 -0.00064 -0.00024 -0.00026 0.00016 0.00014 0.00019 0.00017 -0.00016 -0.00018 0.00089 0.00030 -0.00007 -0.00004 0.00031 -0.00024 -0.00102 -0.00100 -0.00107 -0.00105 -0.00028 -0.00020 -0.00023 -0.00015 0.00034 0.00023 0.00029 0.00018 0.00003 -0.00004 0.00002 -0.00005 0.00012 0.00000 0.00013 0.00001 0.00009 -0.00009 0.00007 -0.00011 -0.00008 -0.00006 -0.00002 -0.00015 -0.00013 -0.00009 -0.00026 -0.00024 -0.00020 -0.00014 -0.00010 -0.00003 0.00001 -0.00007 -0.00011 0.00005 0.00000 0.00036 -0.00001 0.00034 -0.00003 -0.00033 0.00023 -0.00016 0.00041 0.00152 0.00177 0.00181 0.00148 0.00174 0.00177 -0.00081 -0.00016 -0.00044 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">-0.00006 -0.00009 -0.00006 0.00013 -0.00017 -0.00004 0.00020 0.00003 -0.00013 0.00006 -0.00002 0.00007 -0.00003 -0.00007 0.00008 0.00001 -0.00001 0.00000 0.00012 -0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00005 0.00006 0.00017 -0.00001 -0.00016 -0.00004 0.00007 -0.00004 -0.00002 0.00010 -0.00004 -0.00008 0.00012 0.00003 0.00003 -0.00006 -0.00011 0.00008 0.00003 -0.00004 -0.00007 0.00010 0.00002 -0.00008 0.00006 0.00013 -0.00011 -0.00002 -0.00007 0.00013 -0.00006 0.00006 -0.00003 -0.00003 -0.00007 -0.00011 0.00018 0.00000 -0.00001 0.00001 -0.00003 -0.00012 0.00015 0.00001 -0.00005 0.00003 0.00001 -0.00023 0.00011 0.00006 0.00002 0.00003 0.00003 0.00004 -0.00007 -0.00004 -0.00006 0.00011 0.00003 0.00005 -0.00008 0.00002 0.00046 -0.00041 0.00002 -0.00008 -0.00002 -0.00001 0.00045 0.00054 0.00059 0.00067 0.00071 -0.00040 -0.00051 -0.00048 -0.00051 -0.00063 -0.00060 -0.00034 -0.00030 -0.00023 -0.00019 -0.00025 -0.00059 -0.00009 -0.00023 0.00028 0.00014 0.00017 0.00001 -0.00015 -0.00031 0.00098 0.00025 -0.00010 0.00010 0.00037 -0.00028 -0.00186 -0.00171 -0.00197 -0.00182 -0.00020 -0.00043 -0.00010 -0.00032 0.00028 0.00031 0.00016 0.00020 -0.00002 0.00021 -0.00006 0.00017 0.00010 0.00009 0.00015 0.00013 0.00011 -0.00007 -0.00003 -0.00021 -0.00055 -0.00048 -0.00044 -0.00055 -0.00048 -0.00044 -0.00056 -0.00050 -0.00046 -0.00008 -0.00006 -0.00011 -0.00009 -0.00008 -0.00010 -0.00007 -0.00009 0.00055 0.00009 0.00038 -0.00009 -0.00039 0.00028 -0.00020 0.00046 0.00167 0.00198 0.00198 0.00162 0.00193 0.00193 -0.00100 -0.00020 -0.00053 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.39547 2.73615 2.81663 2.66556 2.64224 2.64294 2.72149 2.57959 2.56816 2.55568 2.26184 2.80351 2.69026 2.69183 2.66942 2.68076 2.66152 2.06047 2.91722 2.08046 2.08395 2.66160 2.06009 2.66392 2.06886 2.68806 2.06905 2.69077 2.05987 2.89014 2.08879 2.08664 2.08769 2.69302 2.68264 2.06828 2.05673 2.07817 2.08717 2.08953 2.04942 2.10622 2.12347 2.21031 1.95125 2.12150 1.81688 2.01953 2.06213 2.14499 2.07575 2.10926 2.09399 2.07993 2.13967 1.99448 2.14903 2.11570 2.10399 2.06208 1.96373 1.90104 1.89909 1.92879 1.91111 1.85679 2.08802 2.09032 2.10460 2.09254 2.10259 2.08745 2.14832 1.83596 2.29890 2.11425 2.08380 2.08484 2.12374 2.08249 2.07674 2.13118 2.10385 2.04795 1.92540 1.93431 1.94149 1.88669 1.88793 1.88629 1.84008 2.21613 2.22698 2.15864 2.02813 2.09641 1.98061 2.07908 2.22350 1.86795 1.96891 1.94742 1.90072 1.89036 1.88666 3.16187 3.14065 2.31265 -0.83034 -0.73365 2.40654 -1.41732 2.72100 0.70371 1.62798 -0.51688 -2.53417 -0.01740 -3.13716 -3.05961 0.10382 -3.12114 0.00302 -0.00431 -3.14051 -3.12691 0.02008 -3.14049 -0.00231 -0.01531 3.12287 -0.00264 3.14084 0.00246 -3.13473 0.00365 -3.13483 2.78085 -0.36662 -0.38797 2.74775 3.11281 -0.08707 -0.00266 3.08064 -3.09981 0.06533 0.01436 -3.10369 3.13789 0.05322 -0.00232 -3.08698 3.13856 -0.04032 -0.00441 3.09990 -0.01428 3.10435 3.13274 -0.03181 3.12719 1.03822 -1.06083 -1.02678 -3.11575 1.06839 1.01302 -1.07595 3.10819 -0.02144 -3.13677 3.09641 -0.01891 0.01644 3.13175 -3.08819 0.02712 0.00062 3.14044 3.13839 -0.00497 0.00267 3.14102 -3.11604 0.02232 0.10745 2.19764 -1.95765 -3.05562 -0.96543 1.16247 0.00129 3.14081 -3.13852 0.00100</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">0.000053 0.000012 0.008615 0.001870</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.113733e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 2 3 3 3 4 5 5 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 15 16 16 17 18 18 18 19 19 20 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">17 8 11 17 4 9 14 21 14 20 23 9 10 12 10 13 16 24 18 25 26 15 27 15 28 19 29 20 30 22 31 32 33 21 23 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.2677 1.448 1.4905 1.4105 1.3983 1.3986 1.44 1.365 1.3591 1.3524 1.1969 1.4835 1.4236 1.4245 1.4126 1.4186 1.4084 1.0904 1.5437 1.1009 1.1028 1.4084 1.0902 1.4097 1.0948 1.4225 1.0949 1.4239 1.09 1.5294 1.1054 1.1042 1.1048 1.4251 1.4196 1.0945 1.0884 1.0997 1.1045 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">8 8 11 4 4 9 3 14 9 9 10 2 2 10 3 3 7 7 7 8 2 2 2 18 18 25 7 7 15 8 8 15 3 3 5 12 12 13 9 9 20 1 1 2 11 11 11 31 31 32 14 14 21 5 5 16 4 4 19 17 17 17 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 2 3 3 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">11 17 17 9 14 14 21 20 10 12 12 10 13 13 7 16 16 8 24 24 18 25 26 25 26 26 15 27 27 15 28 28 5 19 19 13 29 29 20 30 30 2 22 22 31 32 33 32 33 33 21 23 23 16 34 34 19 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">117.4136 120.6785 121.675 126.6433 111.794 121.5553 104.1009 115.7048 118.1537 122.9036 118.9249 120.8503 119.975 119.1746 122.6002 114.2706 123.1284 121.2233 120.5536 118.1424 112.5125 108.9262 108.806 110.504 109.5048 106.3872 119.6393 119.7586 120.5882 119.8907 120.4714 119.6037 123.0937 105.1989 131.7071 121.1377 119.3931 119.4524 121.6831 119.3248 118.9795 122.1068 120.5443 117.3371 110.3165 110.841 111.233 108.0959 108.1693 108.0745 105.427 126.9724 127.6006 123.6834 116.2067 120.1095 113.4787 119.1192 127.4019 107.0245 112.7839 111.6025 108.902 108.3137 108.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">34</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.1628</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">11 11 17 17 8 8 8 17 17 17 8 8 11 11 9 14 4 4 14 14 4 4 9 9 3 3 20 20 14 14 10 10 12 12 9 9 12 12 9 9 10 10 2 2 13 13 2 2 10 10 3 3 7 7 2 2 2 25 25 25 26 26 26 7 7 27 27 8 8 28 28 3 3 5 5 9 9 30 30 1 1 1 2 2 2 14 14 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">8 8 8 8 11 11 11 11 11 11 17 17 17 17 4 4 9 9 9 9 14 14 14 14 21 21 14 14 20 20 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">10 13 10 13 18 25 26 18 25 26 1 22 1 22 21 21 7 16 7 16 5 19 5 19 19 35 3 19 16 34 3 16 3 16 8 24 8 24 15 27 15 27 7 24 7 24 15 28 15 28 20 30 20 30 31 32 33 31 32 33 31 32 33 13 29 13 29 12 29 12 29 21 23 21 23 5 34 5 34 36 37 38 36 37 38 4 35 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">132.4741 -47.6084 -42.0734 137.844 -81.1837 155.9314 40.347 93.306 -29.5789 -145.1633 -0.9775 -179.7289 -175.2894 5.9592 -178.8138 0.2069 -0.2419 -179.9248 -179.1748 1.1423 -179.9466 -0.133 -0.8687 178.9449 -0.2074 179.9422 0.1465 -179.6125 0.188 -179.5964 159.4374 -20.9078 -22.1162 157.5387 178.3628 -4.964 -0.147 176.5263 -177.6217 3.7251 0.8133 -177.8398 179.7887 3.0375 -0.1295 -176.8806 179.8204 -2.3154 -0.2608 177.6034 -0.8245 177.8703 179.4945 -1.8107 179.206 59.5134 -60.7557 -58.7988 -178.4914 61.2396 58.074 -61.6186 178.1123 -1.2241 -179.7204 177.4176 -1.0786 0.9465 179.4418 -176.9364 1.559 0.0038 179.9291 179.7946 -0.28 0.175 179.9514 -178.5242 1.2522 6.0612 125.8024 -112.2782 -175.1669 -55.4256 66.4938 0.1311 179.9666 -179.7936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.3117"
                                 y3="2.4669"
                                 z3="-0.1697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.6728"
                                 y3="0.5603"
                                 z3="0.1170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.9691"
                                 y3="-0.1876"
                                 z3="0.1911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="1.8928" y3="0.4912" z3="1.3705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.5533"
                                 y3="-0.6351"
                                 z3="-1.5712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="6.4393" y3="1.4665" z3="0.1742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3753"
                                 y3="-1.0991"
                                 z3="0.1551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6568"
                                 y3="-0.3471"
                                 z3="0.4187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.9620"
                                 y3="-0.9358"
                                 z3="-0.4427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3910"
                                 y3="-0.1914"
                                 z3="-0.1464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.0778"
                                 y3="0.0539"
                                 z3="0.0323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.6264"
                                 y3="-2.1626"
                                 z3="1.0225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.9074"
                                 y3="-1.4106"
                                 z3="1.2859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2377"
                                 y3="-0.0517"
                                 z3="-0.3812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.8922"
                                 y3="-2.3183"
                                 z3="1.5878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.2315"
                                 y3="-1.5281"
                                 z3="-1.6183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.4265"
                                 y3="1.9399"
                                 z3="-0.2044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.3582"
                                 y3="-0.4780"
                                 z3="-1.3601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.9739"
                                 y3="0.7305"
                                 z3="0.4789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.6068"
                                 y3="-1.3189"
                                 z3="-2.1353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.0995"
                                 y3="1.0311"
                                 z3="1.5296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.5960"
                                 y3="2.7897"
                                 z3="-0.6461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.3261"
                                 y3="1.1342"
                                 z3="0.3117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.1776"
                                 y3="0.5913"
                                 z3="-0.8685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.7783"
                                 y3="0.8614"
                                 z3="0.2593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.2939"
                                 y3="-0.7128"
                                 z3="0.7768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.1552"
                                 y3="-2.8767"
                                 z3="1.2703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.8537"
                                 y3="-1.5563"
                                 z3="1.7938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.0831"
                                 y3="-3.1401"
                                 z3="2.2719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.5344"
                                 y3="-2.1284"
                                 z3="-2.1877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.4080"
                                 y3="-0.7755"
                                 z3="-1.4469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.7428"
                                 y3="-1.3595"
                                 z3="-1.5701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.1477"
                                 y3="0.2569"
                                 z3="-2.1415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.8161"
                                 y3="-1.8092"
                                 z3="-3.1002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.2851"
                                 y3="1.6256"
                                 z3="2.4132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.2242"
                                 y3="3.7678"
                                 z3="-0.9695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.1231"
                                 y3="2.3466"
                                 z3="-1.4908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.2770"
                                 y3="2.9562"
                                 z3="0.1924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2147999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,11,15,12,13,16,20,10,23,21,17,7,19,8,9,14,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,20.2,23.1/rA:38O1NNN2N2N1C3C3C3C3CC3C3C3C3C3C3CC3C3C3CC2HHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s3s7;s7s8;s2;s7;s8;s3s5;s12s13;s9;s1s2;s11;s14;s5s16;s4s19;s17;s6s19;s10;s11;s11;s12;s13;s15;s16;s18;s18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.360066 0.000000 5.049930 5.691738 0.000000 4.894224 5.705431 1.362929 0.000000 6.781212 7.516350 2.411565 3.560816 0.000000 8.814708 10.152785 4.766447 4.801355 3.973933 0.000000 4.070810 3.691689 2.515619 3.024984 4.316168 7.281582 0.000000 2.895497 1.395225 4.634241 4.723085 6.527479 9.278360 2.416657 0.000000 4.729694 4.902341 1.405616 2.488054 2.842317 6.012689 1.473907 3.766204 0.000000 2.813324 2.416825 3.377009 3.681069 5.164594 8.010307 1.395159 1.394930 2.485666 0.000000 3.676232 1.495874 7.052825 7.111348 8.805783 11.604274 4.843345 2.484220 6.138755 3.699270 0.000000 5.068910 4.185053 3.365779 3.675612 5.150770 7.988373 1.395158 2.789828 2.484927 2.415899 5.070338 0.000000 4.184332 2.415908 5.145344 5.163906 7.106692 9.842478 2.790568 1.394944 4.264475 2.416071 2.902914 2.416163 0.000000 6.097862 6.955412 1.398335 2.274192 1.362373 3.586592 3.799794 5.955857 2.442176 4.636756 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5477193 0.1292764 0.1206645</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"
                            size="260">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="260">1.13247 0.85922 0.97204 0.85328 1.11999 1.24289 1.03668 0.24459 0.38261 0.37885 1.15917 0.83103 0.81499 0.75240 0.95329 0.96527 1.16762 0.08144 0.09711 0.42991 1.15924 0.83084 0.84279 0.69980 1.02281 1.06148 0.99331 0.13887 0.30379 0.19695 1.15995 0.83009 0.90688 0.79847 1.09801 0.88473 0.87885 0.17756 0.16713 0.08416 1.15968 0.83032 0.89363 0.69851 1.13762 0.88243 0.94249 0.19068 0.11652 0.01572 1.16038 0.82965 0.94766 0.75877 1.05947 0.85161 0.81796 0.16658 0.21509 0.20918 1.17426 0.81380 0.75219 0.40867 0.89078 0.89620 0.85589 -0.12944 -0.06646 0.04247 1.17430 0.81400 0.76625 0.26067 0.89106 0.86093 0.86496 -0.13070 -0.03469 -0.00757 1.17431 0.81381 0.76751 0.30621 0.88077 0.80741 0.91017 -0.09686 0.11057 0.00225 1.17429 0.81385 0.75107 0.55796 0.90469 0.89426 0.85009 0.10655 0.18187 0.25922 1.17427 0.81422 0.73367 0.63934 0.78236 0.94921 0.92114 0.09575 0.15496 0.11310 1.17433 0.81397 0.75148 0.54859 0.92626 0.88161 0.82990 0.16938 0.17353 0.15198 1.17429 0.81403 0.74901 0.54274 0.93596 0.88543 0.83185 0.17583 0.13990 0.17585 1.17426 0.81396 0.77214 0.28304 0.83079 0.88912 0.89345 0.15220 0.10664 0.08644 1.17437 0.81408 0.75512 0.51585 0.90935 0.88396 0.83300 -0.01872 0.15941 0.20069 1.17431 0.81407 0.74904 0.54421 0.90504 0.84538 0.89550 0.10567 0.22428 0.07881 1.17455 0.81414 0.79388 0.24048 0.89744 0.83495 0.74838 0.04150 0.11015 0.15821 1.17420 0.81436 0.72807 0.66088 0.93080 0.92749 0.87384 0.22064 0.21581 0.11684 1.17409 0.81407 0.74240 0.39728 0.89408 0.90278 0.91850 -0.04075 0.12518 -0.09557 1.17440 0.81414 0.77033 0.50292 0.87742 0.79734 0.91196 0.13747 0.17417 0.18369 1.17432 0.81401 0.76991 0.53881 0.84743 0.84735 0.93505 0.13334 0.19077 0.17181 1.17415 0.81423 0.72745 0.71245 0.91011 0.92377 0.92570 0.19099 0.22422 0.20191 1.17451 0.81364 0.78259 0.26635 0.94320 0.81586 0.80492 0.14886 0.20608 0.23654 0.51203 0.19971 0.52137 0.23760 0.52128 0.24705 0.51854 0.23014 0.52119 0.24091 0.51976 0.24396 0.51201 0.21800 0.51330 0.26209 0.51272 0.25007 0.51522 0.26102 0.51442 0.24502 0.51363 0.19479 0.50730 0.21756 0.51367 0.25038 0.51069 0.25021</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-11.0754 -4.3082 -0.8141</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.9117</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.9247 -131.2767 -126.7784</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.5680 4.7366 0.3223</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.2648 4.3832 8.8816 -10.5680 4.7366 0.3223</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-490.5916 -22.8606 0.7538 -1.2543 -45.2375 34.9602 19.2953 -11.5448 9.2405 23.5307</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11286.6928 -1709.0104 -969.1679 -595.0268 69.8933 -18.1349 -21.8691 -35.5118 44.1924 -1906.4837 -1717.9542 -385.1669 -13.6379 -23.0305 25.0523</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.858118"
                                 y3="2.586347"
                                 z3="-0.644901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.952991"
                                 y3="0.590952"
                                 z3="-0.082106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.190765"
                                 y3="-0.430834"
                                 z3="0.303505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.430254"
                                 y3="-0.706065"
                                 z3="1.653372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.450576"
                                 y3="0.007883"
                                 z3="-1.764943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="7.035776"
                                 y3="-0.342047"
                                 z3="0.109276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.334461"
                                 y3="-0.442895"
                                 z3="0.428992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.764583"
                                 y3="0.000695"
                                 z3="0.497425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.94222"
                                 y3="-0.29681"
                                 z3="-0.312336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.508704"
                                 y3="0.130401"
                                 z3="-0.136024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.169535"
                                 y3="-0.265331"
                                 z3="-0.174149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.438527"
                                 y3="-1.155861"
                                 z3="1.657821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.852741"
                                 y3="-0.717388"
                                 z3="1.717669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.416494"
                                 y3="-0.267128"
                                 z3="-0.434413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.695271"
                                 y3="-1.294553"
                                 z3="2.278353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.003902"
                                 y3="-0.019534"
                                 z3="-1.691817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.914282"
                                 y3="1.885299"
                                 z3="-0.641242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.137416"
                                 y3="-1.20848"
                                 z3="-1.395761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.454276"
                                 y3="-0.450206"
                                 z3="0.521029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.247147"
                                 y3="0.124981"
                                 z3="-2.370726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.791449"
                                 y3="-0.708951"
                                 z3="1.755785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.215172"
                                 y3="2.436655"
                                 z3="-1.226691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.852726"
                                 y3="-0.388208"
                                 z3="0.285036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.450799"
                                 y3="0.729129"
                                 z3="-1.045444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.059681"
                                 y3="0.381557"
                                 z3="-0.209688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.255103"
                                 y3="-0.861841"
                                 z3="0.749405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.45741"
                                 y3="-1.570057"
                                 z3="2.120637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.807818"
                                 y3="-0.797831"
                                 z3="2.246753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.769901"
                                 y3="-1.8394"
                                 z3="3.225119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.078251"
                                 y3="0.066473"
                                 z3="-2.260973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.047633"
                                 y3="-1.835119"
                                 z3="-1.420856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.260839"
                                 y3="-1.878514"
                                 z3="-1.351827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.085771"
                                 y3="-0.637999"
                                 z3="-2.340428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.265042"
                                 y3="0.339651"
                                 z3="-3.443808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.249312"
                                 y3="-0.901593"
                                 z3="2.724192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.975157"
                                 y3="3.40518"
                                 z3="-1.689009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.654273"
                                 y3="1.773403"
                                 z3="-1.993001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.975527"
                                 y3="2.605238"
                                 z3="-0.441824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2147999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,11,15,12,13,16,20,10,23,21,17,7,19,8,9,14,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,20.2,23.1/rA:38O1NNN2N2N1C3C3C3C3CC3C3C3C3C3C3CC3C3C3CC2HHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s3s7;s7s8;s2;s7;s8;s3s5;s12s13;s9;s1s2;s11;s14;s5s16;s4s19;s17;s6s19;s10;s11;s11;s12;s13;s15;s16;s18;s18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.344587 0.000000 5.957690 6.240070 0.000000 6.639948 6.740916 1.398302 0.000000 6.906707 7.614770 2.461315 3.638084 0.000000 10.345695 11.029964 4.849715 4.871095 4.060640 0.000000 4.086368 3.797871 2.528370 3.035130 4.398074 7.377857 0.000000 2.828296 1.447955 4.977880 5.368618 6.614119 9.814029 2.471224 0.000000 4.781816 4.980383 1.398602 2.499148 2.914577 6.108292 1.483516 3.805865 0.000000 2.848078 2.487882 3.767524 4.406473 5.221383 8.561046 1.423642 1.412556 2.494117 0.000000 3.700854 1.490527 7.377638 7.828848 8.769925 12.208842 4.875782 2.511090 6.113397 3.682355 0.000000 5.016081 4.293036 3.045162 2.903832 5.309872 7.676294 1.424490 2.845115 2.554594 2.453086 5.150883 0.000000 4.061580 2.482236 5.245848 5.283398 7.237846 10.025496 2.842142 1.418595 4.324296 2.441590 3.025040 2.454439 0.000000 6.896186 7.427633 1.440047 2.350358 1.359081 3.660657 3.853054 6.256658 2.477462 4.950216 8.589973 4.475319 6.643606 0.000000 4.995900 3.771498 4.443794 4.213891 6.672655 9.046730 2.448931 2.448019 3.829297 2.809718 4.375451 1.408439 1.409689 5.877486 0.000000 4.775128 5.247347 2.357779 3.700824 2.447920 6.303289 2.543282 4.358288 1.408423 2.959081 6.362001 3.819937 5.194737 2.731844 4.967239 0.000000 1.267661 1.410484 6.597622 7.227279 7.683003 11.199469 4.402387 2.483970 5.334359 3.020219 2.533583 5.158994 3.669512 7.643036 4.853814 5.377790 0.000000 4.489956 2.523194 7.562703 8.174305 8.681558 12.296440 5.194634 3.267506 6.242349 4.067812 1.543664 5.604167 3.892860 8.659083 5.035364 6.262350 3.411279 0.000000 8.003196 8.492933 2.274022 2.333309 2.538291 2.616368 4.789627 7.232966 3.612833 6.027101 9.650657 5.072452 7.409172 1.422455 6.451204 4.121559 8.765741 9.810689 0.000000 5.924570 6.625453 2.731962 4.113092 1.352378 5.412900 3.850403 5.775740 2.473401 4.370393 7.744964 5.008252 6.590403 2.295741 6.258727 1.423889 6.637247 7.567063 3.683001 0.000000 7.799938 8.064983 2.179141 1.365046 3.609095 3.656674 4.342154 6.713317 3.544727 5.689910 9.177182 4.254648 6.644305 2.265561 5.542572 4.486834 8.476684 9.481899 1.425100 4.484239 0.000000 2.432405 2.511931 8.087762 8.753513 9.015756 12.632961 5.903765 3.861589 6.798629 4.499586 2.900113 6.636484 4.919180 9.079858 6.212645 6.702693 1.529398 3.649882 10.241422 7.895497 9.995461 0.000000 9.251571 9.861320 3.662256 3.699553 3.182707 1.196925 6.189103 8.628695 4.947553 7.391677 11.032506 6.484882 8.828701 2.543127 7.859200 5.249282 10.070813 11.148146 1.419577 4.507397 2.552418 11.522306 0.000000 2.364369 2.684787 4.052920 4.940239 5.006131 8.631497 2.189478 2.153391 2.704910 1.090355 3.946784 3.447539 3.419452 5.005640 3.899062 2.646479 2.751156 4.179497 6.222104 3.974439 6.115237 4.137512 7.507336 0.000000 3.911588 2.120912 8.306215 8.759732 9.643830 13.119311 5.819431 3.391568 7.035434 4.558498 1.100948 6.119528 3.899596 9.501010 5.296015 7.228540 2.655225 2.187592 10.572089 8.587160 10.104309 2.443547 11.947499 4.696924 0.000000 4.424887 2.120734 7.471649 7.739906 9.103144 12.318509 4.948829 2.647669 6.312952 3.975429 1.102768 4.910303 2.594176 8.772213 3.898376 6.770834 3.358345 2.176177 9.720784 8.184913 9.103642 3.845338 11.127616 4.497266 1.764438 0.000000 5.993048 5.382720 2.757593 2.203845 5.152346 6.987738 2.181563 3.934884 2.788468 3.442336 6.215373 1.090165 3.441878 4.120933 2.175962 4.151817 6.219256 6.617996 4.448343 5.123344 3.462722 7.709509 5.820278 4.353342 7.191084 5.917318 0.000000 4.551512 2.715397 6.316161 6.266902 8.332296 11.061648 3.936298 2.187723 5.418747 3.438774 2.828180 3.439062 1.094793 7.724052 2.170388 6.266636 3.943481 3.899279 8.447553 7.670417 7.615629 4.950492 9.866217 4.327322 3.534961 2.083456 4.336404 0.000000 5.979005 4.648680 5.119254 4.625596 7.454298 9.459941 3.439337 3.437390 4.716860 3.904564 5.058678 2.167073 2.168837 6.539336 1.094894 5.931455 5.781046 5.752456 6.926929 7.163026 5.862208 7.069169 8.297861 4.993683 5.927289 4.385364 2.500668 2.489009 0.000000 4.193295 4.612315 3.359549 4.631504 3.409114 7.361529 2.768699 3.961666 2.162314 2.652908 5.657224 4.137403 5.003473 3.819879 5.059965 1.090029 4.676749 5.438500 5.211150 2.172459 5.524804 5.891336 6.327200 2.062672 6.479295 6.194256 4.692600 6.013996 6.094687 0.000000 5.506767 3.473557 8.533266 9.088466 9.681479 13.256929 6.164460 4.222373 7.242462 5.110376 2.188509 6.434416 4.615950 9.643722 5.737544 7.286558 4.358956 1.105351 10.769354 8.575991 10.400329 4.356460 12.108764 5.277044 2.526009 2.507071 7.411344 4.420871 6.315385 6.469027 0.000000 4.733113 2.793783 6.816090 7.428094 7.949534 11.493870 4.544091 3.031491 5.536619 3.617757 2.194314 4.918361 3.571100 7.898079 4.483453 5.593648 3.845949 1.104203 9.027784 6.885204 8.710021 4.421210 10.352996 3.845777 3.106161 2.537195 5.866432 3.784559 5.211020 4.841200 1.788654 0.000000 4.270090 2.809543 7.744758 8.511504 8.580069 12.370147 5.502972 3.721459 6.369164 4.271446 2.199696 6.152321 4.632589 8.721179 5.767122 6.155267 3.259855 1.104767 9.961712 7.372567 9.776965 3.272714 11.251941 4.093782 2.555004 3.102555 7.176119 4.764551 6.588905 5.212458 1.789941 1.787938 0.000000 6.255261 7.073057 3.826424 5.205964 2.081862 5.987405 4.729521 6.398855 3.458476 5.022587 8.144299 5.964266 7.345058 3.278792 7.148274 2.188369 6.958983 7.835024 4.597450 1.094490 5.519533 8.078777 5.225469 4.439742 8.930975 8.693630 6.154476 8.399761 8.093430 2.501156 8.827374 7.203039 7.497180 0.000000 8.604189 8.796634 3.212313 2.119872 4.649457 3.862027 5.146778 7.413996 4.530245 6.511574 9.875216 4.814316 7.175387 3.327599 5.974216 5.550842 9.259437 10.255674 2.258249 5.569623 1.088376 10.785631 2.963778 7.025715 10.794881 9.707486 3.897390 8.071930 6.112392 6.571664 11.139119 9.486357 10.623730 6.597138 0.000000 2.498500 3.398064 8.368724 9.105710 9.085173 12.709761 6.389810 4.610602 7.114443 5.015201 3.975580 7.251578 5.753753 9.245521 6.970302 6.890415 2.129157 4.625817 10.424129 7.961540 10.278427 1.099721 11.641722 4.471747 3.536507 4.922570 8.293320 5.875220 7.869430 6.083670 5.355637 5.342412 4.096814 8.055884 11.095741 0.000000 3.208853 2.818523 8.466239 9.208875 9.277249 13.035798 6.251274 4.206546 7.115064 4.830483 2.774821 7.008074 5.274628 9.427183 6.582592 6.901929 2.206205 3.084714 10.651176 8.080372 10.461221 1.104511 11.927826 4.433685 2.298216 3.824217 8.090328 5.291140 7.441066 5.987257 3.674713 3.960967 2.501752 8.177777 11.291081 1.793406 0.000000 3.124074 2.877046 8.744230 9.274250 9.866525 13.352310 6.470785 4.239810 7.502924 5.115744 2.993566 7.015179 5.045299 9.821436 6.397525 7.560710 2.192444 4.019561 10.910711 8.802540 10.545480 1.105701 12.222791 4.935312 2.237348 3.736130 8.085911 4.848535 7.133621 6.811964 4.547579 4.885928 3.861988 9.058243 11.263607 1.787769 1.789219 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6514383 0.1164319 0.1069526</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= 250 250 250 250 250 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 14196 NPrTT= 73681 LenC2= 11853 LenP2D= 37679.</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= 260 RedAO= T EigKep= 5.54D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38.</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">-1004.00120745286</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.00235482925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001147376385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54815029570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.454204533554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.18225286205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.634102566356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.30503033537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122777473323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.15877531781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.146255017568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.38264994114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223874623335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40867175684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026021815702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40928257200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000610815160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40942563824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143066236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40943967372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014035478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40939485795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044815765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40933453439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060323560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40940678016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072245763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40940790542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001125269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40940850145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000596021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40940876833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40940878182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40940878352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40940878372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40940878379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.40940878388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</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">-1004.40940878</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.000957921832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.866072336975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.096480263021e+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">IVT=      224546 IEndB=      224546 NGot=   402653184 MDV=   402513139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402513139 LenY=   402445098</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">Fock matrices will be formed incrementally for  20 cycles.</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">-4.35740152e+00 -1.69495940e+00 -3.20305075e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043850724 0.009606630 0.005824020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030432363 0.029889647 -0.003684265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012938653 -0.012705928 -0.015742633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040717686 -0.005803399 0.018472254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026054612 0.015646222 0.010274310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053327746 0.016234637 -0.005951573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003981717 0.008036645 0.010298743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270420 0.004218888 0.000535320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018423639 0.013129598 0.034779484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013464788 0.002061904 -0.013413211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003494088 0.011375277 -0.003050968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008820607 -0.013617525 0.007760830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001422797 -0.012863520 0.013611393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000892113 -0.015949077 -0.026961646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000459244 -0.004690293 0.001423630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057142989 0.001140340 -0.034381013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025752645 -0.019591173 -0.004333789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003308551 -0.009770843 -0.005834510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035210219 0.014880923 0.002693569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047495340 -0.038771869 -0.035797647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008589371 0.017539446 0.023923499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005109737 0.001550917 0.001655284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052040561 -0.015664608 0.006120736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002133606 0.005470186 0.001210129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001029866 0.006432635 0.001911095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004277795 -0.005230334 0.005349015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005441608 -0.002406024 0.000621271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007382688 0.002821387 0.000314474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001294993 -0.004448772 0.003491130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005702478 -0.001704189 0.000628928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007022930 -0.002525368 -0.001794025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003316666 -0.005172236 -0.001475332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000816825 0.005648270 -0.003707896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004537906 0.003015468 0.002152114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002626348 0.003141561 0.003333714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004841593 0.001370849 0.000991690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008704187 -0.003702045 -0.004221018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009045330 0.001405773 0.002972893</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057142989</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016671879</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44429026068</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44432737088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037110198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44432664396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000726923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44432758962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000945666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44432764458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44432766147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44432766287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44432766306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44432766307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44432766311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1004.44432766</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.996130160605e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.804253055257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.066279884784e+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">IVT=      224546 IEndB=      224546 NGot=   402653184 MDV=   402513139</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402513139 LenY=   402445098</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">Fock matrices will be formed incrementally for  20 cycles.</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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="260">-18.745475 -14.122703 -14.056806 -14.050568 -14.031637 -14.007998 -10.017033 -10.005563 -10.003629 -9.971780 -9.969692 -9.962231 -9.958106 -9.951801 -9.951244 -9.945854 -9.943714 -9.933595 -9.930710 -9.928446 -9.923071 -9.915900 -9.913178 -1.005305 -0.961241 -0.898694 -0.879815 -0.837154 -0.825622 -0.796557 -0.751378 -0.734344 -0.719588 -0.706692 -0.699978 -0.672625 -0.638725 -0.620849 -0.604548 -0.592760 -0.583281 -0.570610 -0.537381 -0.498206 -0.496122 -0.480753 -0.477880 -0.457430 -0.452912 -0.451304 -0.448272 -0.435518 -0.427962 -0.410993 -0.405272 -0.401306 -0.394652 -0.385123 -0.381658 -0.373519 -0.364787 -0.362907 -0.354326 -0.350013 -0.344735 -0.336028 -0.335051 -0.331310 -0.325724 -0.301812 -0.299234 -0.293652 -0.274518 -0.265003 -0.261748 -0.252195 -0.234051 -0.218470 -0.213727 -0.209587 -0.118930 -0.076507 -0.066044 -0.052304 -0.037362 -0.028610 -0.013529 0.031592 0.057440 0.060454 0.064688 0.073262 0.079225 0.083434 0.096671 0.097136 0.102428 0.104751 0.111058 0.113567 0.117606 0.119105 0.126568 0.133882 0.135362 0.140620 0.146565 0.151831 0.163466 0.169037 0.174656 0.180150 0.185342 0.191656 0.195537 0.206909 0.210853 0.214675 0.218619 0.221385 0.225592 0.234804 0.237319 0.250674 0.256187 0.265532 0.265703 0.269022 0.275861 0.276692 0.286582 0.296646 0.298125 0.302649 0.305397 0.311852 0.314208 0.321565 0.325024 0.329556 0.336226 0.337631 0.348978 0.352359 0.360090 0.365714 0.370604 0.374213 0.380474 0.384054 0.387092 0.390508 0.400823 0.402605 0.406426 0.412865 0.422486 0.435125 0.444366 0.444701 0.448629 0.459453 0.466084 0.472040 0.480613 0.486510 0.498645 0.502607 0.519038 0.535286 0.541496 0.557995 0.564586 0.567257 0.579341 0.583662 0.597183 0.606902 0.617482 0.624822 0.640169 0.645304 0.651701 0.666800 0.673797 0.677165 0.695860 0.718731 0.733952 0.751118 0.763625 0.792660 0.802323 0.830194 0.846728 0.860784 0.864169 0.886503 0.897590 0.912639 0.916352 0.922170 0.933592 0.939659 0.950700 0.960160 0.970453 0.971049 1.001442 1.002806 1.016125 1.038445 1.050476 1.069631 1.073848 1.080353 1.093802 1.100006 1.106415 1.123203 1.150824 1.160037 1.175555 1.194413 1.213283 1.236623 1.302573 1.325049 1.346725 1.356640 1.366719 1.419336 1.439026 1.459632 1.498604 1.509845 1.652388 22.262027 22.357748 22.408126 22.454509 22.500559 22.513158 22.547010 22.555848 22.593655 22.612408 22.618113 22.624439 22.652778 22.679726 22.691409 22.708626 22.768071 31.434255 31.482920 31.496628 31.513822 31.518787 41.541682</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">29.117395 22.044034 22.046100 22.047643 22.045347 22.048139 15.958818 15.955190 15.954105 15.956076 15.954970 15.958601 15.953432 15.953587 15.954082 15.948324 15.953231 15.954193 15.952536 15.955048 15.953603 15.954859 15.957137 1.893996 2.417395 1.916744 2.060958 1.860148 2.147200 1.621499 1.915830 1.744558 1.522752 1.644536 1.610667 1.552878 1.674168 1.712677 1.477391 1.621296 1.592510 1.602102 1.445950 1.604533 1.495704 1.350370 1.604208 1.300753 1.311038 1.278063 1.306725 1.407729 1.319381 1.211211 1.332567 1.422809 1.292354 1.345361 1.416593 1.159435 1.269772 1.231234 1.475675 1.453134 1.368794 1.467624 1.198922 1.372301 1.479880 1.359058 1.798490 1.795551 1.844229 1.532038 1.437098 1.264206 1.977094 1.965336 1.609322 2.136216 1.645690 1.688320 1.638757 1.699510 1.773224 2.004085 1.883691 1.917159 1.618668 1.535647 1.330707 1.332164 1.804709 1.414189 1.872226 1.937441 1.567653 1.770976 1.233340 1.206702 1.105532 1.750135 1.296071 1.302921 1.101796 1.382589 1.512169 1.378551 1.304923 1.407429 1.303935 1.550448 1.480544 1.860914 1.478179 1.358984 1.615614 1.475248 1.483905 1.581136 1.572220 1.438434 1.234128 1.807344 1.485400 1.448465 1.494075 1.551636 1.529069 1.387492 1.478627 1.740926 1.659741 1.554032 1.637491 1.765377 1.873750 1.741521 1.548867 1.593483 1.603400 1.583448 1.844875 2.049334 1.957630 1.757086 2.144422 1.721548 1.721003 1.990834 1.897892 2.290350 2.207469 1.593808 1.957371 2.161114 1.943753 2.259397 2.124716 1.696452 1.874585 2.095142 2.621042 2.163011 2.360570 1.843230 2.774543 2.303761 2.484462 2.474972 2.303276 2.112473 2.048422 2.705014 1.998165 2.127679 2.407537 2.428623 2.816450 2.186684 2.192155 2.063430 2.145102 2.208077 2.034072 2.167898 2.300250 2.343463 2.075307 2.075822 2.598340 2.211045 2.612086 3.218100 2.743709 2.829590 3.353955 2.648513 2.745515 2.954482 2.882649 2.712190 2.888413 2.993256 2.727746 2.770292 2.796919 2.898117 2.956147 2.816339 2.784221 2.763046 2.842367 2.960568 2.783942 2.737482 2.953187 2.768519 2.885662 2.895634 2.676483 2.903632 2.686125 2.857334 2.820976 2.612133 3.028575 2.758067 2.909920 3.885970 2.880411 3.861631 3.305599 3.939954 3.726144 3.896767 5.144810 57.410588 57.413255 57.405782 57.406476 57.409115 57.408739 57.404953 57.403567 57.385879 57.401890 57.385125 57.408106 57.397649 57.391954 57.395429 57.393398 57.381750 80.092885 80.050265 80.059440 80.067660 80.070523 105.846021</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.996130160605D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11468.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T01:59:51.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.222618 -0.252226 -0.249868 0.014184 0.132394 -0.016360 0.361637 0.540790 0.323857 -0.493856 -0.378039 -0.421036 -0.424884 -0.002044 -0.227115 -0.336317 0.186318 -0.662931 0.167930 -0.343846 -0.422800 -0.804984 -0.192552 0.288261 0.241033 0.231671 0.251315 0.237904 0.236286 0.269988 0.224608 0.237206 0.223763 0.240559 0.291582 0.275138 0.235951 0.239102</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="260">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">1.13252 0.85919 0.97252 0.86817 1.11561 1.18224 1.07885 0.28154 0.36914 0.39981 1.15920 0.83103 0.81504 0.75602 0.96162 0.98081 1.13278 0.12021 0.12427 0.38199 1.15931 0.83081 0.84031 0.73870 1.00683 1.08618 0.94988 0.13442 0.38872 0.14961 1.16005 0.83001 0.90888 0.82999 1.04114 0.93488 0.85188 0.10502 0.30592 0.06328 1.15976 0.83027 0.89477 0.73070 1.11408 0.85169 0.96098 0.12630 0.25839 -0.01466 1.16045 0.82962 0.95214 0.77425 1.05667 0.83753 0.80683 0.16884 0.23390 0.21463 1.17432 0.81386 0.75067 0.45477 0.88332 0.83583 0.89584 -0.14118 0.06871 -0.09578 1.17437 0.81401 0.75939 0.34180 0.85885 0.82909 0.88485 -0.17143 0.11440 -0.11310 1.17441 0.81386 0.76940 0.34711 0.84865 0.78441 0.92511 -0.11426 0.18450 -0.07566 1.17434 0.81385 0.75059 0.59518 0.90369 0.82008 0.89727 0.09983 0.18012 0.23779 1.17432 0.81423 0.73295 0.65257 0.82190 0.88386 0.92667 0.11886 0.11446 0.13798 1.17438 0.81395 0.75492 0.58323 0.95831 0.78687 0.86674 0.12443 0.19396 0.10635 1.17437 0.81403 0.75309 0.55554 0.93751 0.81213 0.86657 0.18233 0.18927 0.11632 1.17439 0.81399 0.77421 0.32077 0.83234 0.84292 0.88767 0.08044 0.19806 0.06749 1.17439 0.81409 0.75277 0.54350 0.90902 0.80721 0.89617 -0.03213 0.20784 0.17632 1.17429 0.81408 0.74924 0.53319 0.94632 0.79629 0.90316 0.09451 0.24069 0.02206 1.17459 0.81416 0.79338 0.25273 0.89053 0.81554 0.75741 0.04454 0.10660 0.15789 1.17425 0.81439 0.72683 0.67384 0.92959 0.89989 0.87876 0.22428 0.17964 0.14583 1.17414 0.81414 0.74057 0.41829 0.88227 0.89513 0.90457 -0.05566 0.23235 -0.17087 1.17441 0.81412 0.76875 0.51149 0.87267 0.75195 0.95846 0.11110 0.21371 0.17299 1.17440 0.81404 0.77039 0.55223 0.85264 0.78310 0.95697 0.11432 0.21581 0.15575 1.17419 0.81428 0.72477 0.72353 0.88757 0.93443 0.91542 0.17597 0.24001 0.20993 1.17455 0.81369 0.78405 0.28815 0.94629 0.79578 0.79805 0.13175 0.20249 0.24708 0.51227 0.21726 0.51772 0.23963 0.51691 0.25731 0.50760 0.18895 0.51555 0.24567 0.51508 0.25111 0.51268 0.25252 0.50852 0.26724 0.50882 0.25621 0.50996 0.27184 0.51425 0.23133 0.51045 0.20289 0.50516 0.22339 0.50772 0.25737 0.50525 0.25274</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.259592 -0.262977 -0.284771 -0.031041 0.087721 -0.034856 0.359643 0.507779 0.342483 -0.472746 -0.377810 -0.363124 -0.401156 0.007719 -0.249172 -0.273829 0.192631 -0.647289 0.165062 -0.349648 -0.389653 -0.800097 -0.181868 0.270472 0.242646 0.225783 0.303445 0.238779 0.233819 0.234805 0.224238 0.234967 0.218201 0.254419 0.286657 0.271444 0.234912 0.242003</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">-4.61606531e+00 -1.08145604e+00 -6.71610267e-03</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">-11.7329 -2.7488 -0.0171</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">12.0506</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-154.6975 -141.0214 -122.5788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9014 9.0842 -4.5174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.2649 -1.5889 16.8538 3.9014 9.0842 -4.5174</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-605.0379 -1.4317 3.9058 18.2238 22.0904 40.1831 8.2423 -3.7046 8.5750 3.1275</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13217.7376 -1113.0770 -1312.7191 513.7213 94.6693 547.5568 256.4194 -207.1859 187.0993 -1944.0630 -1956.1063 -399.7739 15.0529 -65.5261 173.5902</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">-1004.4443277</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.582E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.374E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.3490773,-1.1812999,12.5303772,2.9005685,6.7538631,-3.3585777</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H15N5O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-4.6160653 -1.081456 -0.0067161</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="-2.8581178"
                        y3="2.58634736"
                        z3="-0.64490082">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011458 -0.000015011 0.000015520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006658 -0.000015202 0.000030870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000029896 -0.000034564 0.000054973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009713 0.000064658 -0.000024644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003885 -0.000003078 0.000035111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019945 0.000016341 -0.000001617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041456 0.000026072 -0.000022693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021677 -0.000018199 0.000018829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000016814 -0.000014832 -0.000029570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000054692 -0.000005670 -0.000017381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016055 0.000020813 0.000009322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005896 -0.000019213 0.000020993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016618 0.000027090 -0.000027215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000023328 -0.000000197 -0.000063091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000021326 -0.000006220 0.000001718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007117 0.000010175 0.000031597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000017860 0.000039648 0.000004908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008890 -0.000039999 -0.000042191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015053 0.000056327 0.000015932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018453 -0.000032956 -0.000023516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000018918 -0.000054380 -0.000016722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000039438 -0.000060467 -0.000081935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000029081 -0.000031596 0.000009111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003642 0.000015490 0.000003848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005475 0.000009210 0.000005012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010554 -0.000002941 0.000009361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006131 0.000011493 0.000003491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002696 0.000003766 -0.000001983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002026 0.000003968 0.000003359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003517 -0.000003971 0.000001113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005350 0.000004900 0.000010664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001045 0.000007174 0.000011808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000085 0.000008134 0.000004290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003791 0.000006547 0.000005582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004153 -0.000001086 -0.000002054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001139 0.000002368 -0.000002924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000022822 0.000018328 0.000017250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004329 0.000007080 0.000032874</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.95299092"
                        y3="0.59095213"
                        z3="-0.08210585"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.19076458"
                        y3="-0.43083357"
                        z3="0.30350502"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.43025403"
                        y3="-0.70606479"
                        z3="1.65337199"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.4505765"
                        y3="0.00788289"
                        z3="-1.7649426"/>
                  <atom elementType="N"
                        id="a6"
                        x3="7.03577561"
                        y3="-0.34204671"
                        z3="0.10927619"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.33446068"
                        y3="-0.4428949"
                        z3="0.4289919"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.76458313"
                        y3="0.00069467"
                        z3="0.49742527"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.94221979"
                        y3="-0.29681012"
                        z3="-0.31233582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.50870359"
                        y3="0.13040072"
                        z3="-0.13602428"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.16953458"
                        y3="-0.26533067"
                        z3="-0.17414928"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4385271"
                        y3="-1.15586109"
                        z3="1.65782127"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.85274107"
                        y3="-0.71738844"
                        z3="1.71766918"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.41649441"
                        y3="-0.26712777"
                        z3="-0.43441328"/>
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                        x3="-1.69527064"
                        y3="-1.29455321"
                        z3="2.27835265"/>
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                        id="a16"
                        x3="1.00390209"
                        y3="-0.01953358"
                        z3="-1.69181744"/>
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                        x3="-3.91428189"
                        y3="1.88529926"
                        z3="-0.64124236"/>
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                        x3="-5.13741605"
                        y3="-1.20847985"
                        z3="-1.39576139"/>
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                        x3="4.45427595"
                        y3="-0.45020634"
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                        z3="-1.22669107"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.8527261"
                        y3="-0.38820796"
                        z3="0.28503607"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.45079858"
                        y3="0.72912908"
                        z3="-1.0454444"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.05968116"
                        y3="0.38155662"
                        z3="-0.20968828"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.25510345"
                        y3="-0.8618407"
                        z3="0.74940467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.45740961"
                        y3="-1.57005683"
                        z3="2.12063722"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.80781751"
                        y3="-0.79783109"
                        z3="2.2467534"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.76990147"
                        y3="-1.8393995"
                        z3="3.22511855"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.07825126"
                        y3="0.06647259"
                        z3="-2.26097271"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.04763319"
                        y3="-1.83511899"
                        z3="-1.42085582"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.26083887"
                        y3="-1.87851398"
                        z3="-1.35182695"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.08577124"
                        y3="-0.63799932"
                        z3="-2.34042817"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.26504235"
                        y3="0.33965145"
                        z3="-3.4438077"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.24931208"
                        y3="-0.9015931"
                        z3="2.72419171"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.97515661"
                        y3="3.40518029"
                        z3="-1.68900895"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.65427259"
                        y3="1.7734032"
                        z3="-1.99300138"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.97552671"
                        y3="2.60523776"
                        z3="-0.4418242"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.2147999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,11,15,12,13,16,20,10,23,21,17,7,19,8,9,14,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,20.2,23.1/rA:38O1NNN2N2N1C3C3C3C3CC3C3C3C3C3C3CC3C3C3CC2HHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s3s7;s7s8;s2;s7;s8;s3s5;s12s13;s9;s1s2;s11;s14;s5s16;s4s19;s17;s6s19;s10;s11;s11;s12;s13;s15;s16;s18;s18;s18;s20;s21;s22;s22;s22;/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-KIMIK2157</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005719</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H15N5O)]</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="-2.85812"
                        y3="2.58635"
                        z3="-0.6449"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.95299"
                        y3="0.59095"
                        z3="-0.08211"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.19076"
                        y3="-0.43083"
                        z3="0.30351"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.43025"
                        y3="-0.70607"
                        z3="1.65337"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.45058"
                        y3="0.00788"
                        z3="-1.76494"/>
                  <atom elementType="N"
                        id="a6"
                        x3="7.03578"
                        y3="-0.34205"
                        z3="0.10928"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.33446"
                        y3="-0.4429"
                        z3="0.42899"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.76458"
                        y3="0.0007"
                        z3="0.49743"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.94222"
                        y3="-0.29681"
                        z3="-0.31234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5087"
                        y3="0.1304"
                        z3="-0.13602"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.16953"
                        y3="-0.26533"
                        z3="-0.17415"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.43853"
                        y3="-1.15586"
                        z3="1.65782"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.85274"
                        y3="-0.71739"
                        z3="1.71767"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.41649"
                        y3="-0.26713"
                        z3="-0.43441"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.69527"
                        y3="-1.29455"
                        z3="2.27835"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.0039"
                        y3="-0.01953"
                        z3="-1.69182"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.91428"
                        y3="1.8853"
                        z3="-0.64124"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.13742"
                        y3="-1.20848"
                        z3="-1.39576"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.45428"
                        y3="-0.45021"
                        z3="0.52103"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.24715"
                        y3="0.12498"
                        z3="-2.37073"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.79145"
                        y3="-0.70895"
                        z3="1.75579"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.21517"
                        y3="2.43666"
                        z3="-1.22669"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.85273"
                        y3="-0.38821"
                        z3="0.28504"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.4508"
                        y3="0.72913"
                        z3="-1.04544"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.05968"
                        y3="0.38156"
                        z3="-0.20969"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.2551"
                        y3="-0.86184"
                        z3="0.74941"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.45741"
                        y3="-1.57006"
                        z3="2.12064"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.80782"
                        y3="-0.79783"
                        z3="2.24675"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7699"
                        y3="-1.8394"
                        z3="3.22512"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.07825"
                        y3="0.06647"
                        z3="-2.26097"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.04763"
                        y3="-1.83512"
                        z3="-1.42086"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.26084"
                        y3="-1.87851"
                        z3="-1.35183"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.08577"
                        y3="-0.6380"
                        z3="-2.34043"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.26504"
                        y3="0.33965"
                        z3="-3.44381"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.24931"
                        y3="-0.90159"
                        z3="2.72419"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.97516"
                        y3="3.40518"
                        z3="-1.68901"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.65427"
                        y3="1.7734"
                        z3="-1.9930"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.97553"
                        y3="2.60524"
                        z3="-0.44182"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C 17 H 15 N 5 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.2147999999998</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/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,11,15,12,13,16,20,10,23,21,17,7,19,8,9,14,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,20.2,23.1/rA:38O1NNN2N2N1C3C3C3C3CC3C3C3C3C3C3CC3C3C3CC2HHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s3s7;s7s8;s2;s7;s8;s3s5;s12s13;s9;s1s2;s11;s14;s5s16;s4s19;s17;s6s19;s10;s11;s11;s12;s13;s15;s16;s18;s18;s18;s20;s21;s22;s22;s22;/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-17361.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=000005719-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000005719</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="38">0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000141 0.000043 0.095328 0.027963</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">-5.727177e-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">1733.9158312582</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">612</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-2.858118"
                                 y3="2.586347"
                                 z3="-0.644901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.952991"
                                 y3="0.590952"
                                 z3="-0.082106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.190765"
                                 y3="-0.430834"
                                 z3="0.303505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.430254"
                                 y3="-0.706065"
                                 z3="1.653372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.450576"
                                 y3="0.007883"
                                 z3="-1.764943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="7.035776"
                                 y3="-0.342047"
                                 z3="0.109276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.334461"
                                 y3="-0.442895"
                                 z3="0.428992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.764583"
                                 y3="0.000695"
                                 z3="0.497425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.94222"
                                 y3="-0.29681"
                                 z3="-0.312336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.508704"
                                 y3="0.130401"
                                 z3="-0.136024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.169535"
                                 y3="-0.265331"
                                 z3="-0.174149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.438527"
                                 y3="-1.155861"
                                 z3="1.657821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.852741"
                                 y3="-0.717388"
                                 z3="1.717669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.416494"
                                 y3="-0.267128"
                                 z3="-0.434413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.695271"
                                 y3="-1.294553"
                                 z3="2.278353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.003902"
                                 y3="-0.019534"
                                 z3="-1.691817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.914282"
                                 y3="1.885299"
                                 z3="-0.641242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.137416"
                                 y3="-1.20848"
                                 z3="-1.395761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.454276"
                                 y3="-0.450206"
                                 z3="0.521029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.247147"
                                 y3="0.124981"
                                 z3="-2.370726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.791449"
                                 y3="-0.708951"
                                 z3="1.755785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.215172"
                                 y3="2.436655"
                                 z3="-1.226691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.852726"
                                 y3="-0.388208"
                                 z3="0.285036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.450799"
                                 y3="0.729129"
                                 z3="-1.045444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.059681"
                                 y3="0.381557"
                                 z3="-0.209688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.255103"
                                 y3="-0.861841"
                                 z3="0.749405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.45741"
                                 y3="-1.570057"
                                 z3="2.120637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.807818"
                                 y3="-0.797831"
                                 z3="2.246753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.769901"
                                 y3="-1.8394"
                                 z3="3.225119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.078251"
                                 y3="0.066473"
                                 z3="-2.260973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.047633"
                                 y3="-1.835119"
                                 z3="-1.420856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.260839"
                                 y3="-1.878514"
                                 z3="-1.351827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.085771"
                                 y3="-0.637999"
                                 z3="-2.340428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.265042"
                                 y3="0.339651"
                                 z3="-3.443808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.249312"
                                 y3="-0.901593"
                                 z3="2.724192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.975157"
                                 y3="3.40518"
                                 z3="-1.689009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.654273"
                                 y3="1.773403"
                                 z3="-1.993001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.975527"
                                 y3="2.605238"
                                 z3="-0.441824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2147999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,11,15,12,13,16,20,10,23,21,17,7,19,8,9,14,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,20.2,23.1/rA:38O1NNN2N2N1C3C3C3C3CC3C3C3C3C3C3CC3C3C3CC2HHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s3s7;s7s8;s2;s7;s8;s3s5;s12s13;s9;s1s2;s11;s14;s5s16;s4s19;s17;s6s19;s10;s11;s11;s12;s13;s15;s16;s18;s18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.344587 0.000000 5.957690 6.240071 0.000000 6.639948 6.740916 1.398302 0.000000 6.906706 7.614769 2.461315 3.638084 0.000000 10.345695 11.029964 4.849715 4.871096 4.060641 0.000000 4.086367 3.797870 2.528371 3.035130 4.398074 7.377858 0.000000 2.828295 1.447955 4.977881 5.368618 6.614118 9.814029 2.471224 0.000000 4.781816 4.980383 1.398602 2.499148 2.914576 6.108292 1.483517 3.805865 0.000000 2.848077 2.487881 3.767525 4.406473 5.221384 8.561047 1.423643 1.412556 2.494118 0.000000 3.700854 1.490527 7.377639 7.828849 8.769925 12.208842 4.875782 2.511091 6.113398 3.682355 0.000000 5.016081 4.293036 3.045162 2.903832 5.309872 7.676294 1.424490 2.845115 2.554594 2.453086 5.150883 0.000000 4.061580 2.482236 5.245848 5.283398 7.237846 10.025496 2.842142 1.418595 4.324296 2.441590 3.025040 2.454439 0.000000 6.896186 7.427633 1.440047 2.350358 1.359082 3.660657 3.853054 6.256658 2.477462 4.950216 8.589973 4.475319 6.643606 0.000000 4.995900 3.771498 4.443795 4.213891 6.672655 9.046731 2.448931 2.448020 3.829298 2.809718 4.375451 1.408439 1.409689 5.877486 0.000000 4.775128 5.247347 2.357779 3.700823 2.447920 6.303289 2.543282 4.358287 1.408423 2.959081 6.362001 3.819937 5.194737 2.731843 4.967238 0.000000 1.267661 1.410484 6.597622 7.227279 7.683003 11.199470 4.402386 2.483969 5.334359 3.020218 2.533584 5.158994 3.669511 7.643036 4.853813 5.377790 0.000000 4.489956 2.523194 7.562703 8.174305 8.681558 12.296440 5.194634 3.267506 6.242349 4.067812 1.543664 5.604167 3.892860 8.659083 5.035363 6.262350 3.411279 0.000000 8.003196 8.492934 2.274022 2.333309 2.538292 2.616368 4.789627 7.232966 3.612833 6.027102 9.650657 5.072452 7.409172 1.422455 6.451204 4.121559 8.765741 9.810689 0.000000 5.924570 6.625453 2.731963 4.113093 1.352378 5.412901 3.850403 5.775740 2.473401 4.370393 7.744964 5.008252 6.590403 2.295742 6.258728 1.423889 6.637247 7.567063 3.683002 0.000000 7.799937 8.064982 2.179141 1.365045 3.609096 3.656674 4.342154 6.713317 3.544727 5.689910 9.177182 4.254647 6.644305 2.265561 5.542572 4.486833 8.476683 9.481899 1.425100 4.484240 0.000000 2.432404 2.511931 8.087762 8.753513 9.015755 12.632962 5.903764 3.861588 6.798629 4.499585 2.900113 6.636484 4.919179 9.079857 6.212644 6.702693 1.529398 3.649882 10.241422 7.895496 9.995460 0.000000 9.251571 9.861320 3.662256 3.699553 3.182707 1.196925 6.189103 8.628695 4.947553 7.391678 11.032506 6.484882 8.828700 2.543127 7.859201 5.249282 10.070813 11.148145 1.419577 4.507398 2.552419 11.522306 0.000000 2.364369 2.684786 4.052921 4.940239 5.006131 8.631498 2.189478 2.153390 2.704910 1.090355 3.946784 3.447539 3.419451 5.005640 3.899062 2.646479 2.751156 4.179497 6.222104 3.974440 6.115237 4.137511 7.507336 0.000000 3.911587 2.120912 8.306215 8.759732 9.643829 13.119312 5.819431 3.391568 7.035434 4.558497 1.100948 6.119527 3.899596 9.501010 5.296014 7.228540 2.655224 2.187592 10.572089 8.587159 10.104309 2.443546 11.947499 4.696923 0.000000 4.424887 2.120734 7.471649 7.739905 9.103143 12.318509 4.948828 2.647669 6.312952 3.975429 1.102768 4.910303 2.594175 8.772212 3.898375 6.770834 3.358345 2.176177 9.720784 8.184912 9.103641 3.845338 11.127616 4.497266 1.764439 0.000000 5.993048 5.382720 2.757593 2.203845 5.152346 6.987738 2.181563 3.934885 2.788468 3.442336 6.215373 1.090165 3.441878 4.120932 2.175962 4.151817 6.219257 6.617996 4.448342 5.123344 3.462721 7.709509 5.820278 4.353342 7.191084 5.917318 0.000000 4.551511 2.715396 6.316162 6.266902 8.332296 11.061649 3.936298 2.187723 5.418747 3.438774 2.828179 3.439062 1.094794 7.724052 2.170388 6.266636 3.943480 3.899278 8.447554 7.670417 7.615629 4.950491 9.866217 4.327321 3.534960 2.083454 4.336405 0.000000 5.979006 4.648680 5.119254 4.625596 7.454298 9.459941 3.439337 3.437391 4.716860 3.904564 5.058678 2.167073 2.168838 6.539335 1.094894 5.931455 5.781047 5.752456 6.926929 7.163026 5.862207 7.069169 8.297860 4.993684 5.927290 4.385364 2.500668 2.489010 0.000000 4.193294 4.612315 3.359550 4.631504 3.409113 7.361530 2.768700 3.961665 2.162314 2.652908 5.657224 4.137403 5.003473 3.819879 5.059966 1.090030 4.676748 5.438500 5.211150 2.172459 5.524805 5.891335 6.327200 2.062672 6.479295 6.194256 4.692600 6.013996 6.094688 0.000000 5.506766 3.473557 8.533267 9.088466 9.681479 13.256929 6.164459 4.222373 7.242462 5.110376 2.188508 6.434416 4.615950 9.643722 5.737544 7.286557 4.358956 1.105351 10.769354 8.575991 10.400329 4.356460 12.108764 5.277043 2.526010 2.507071 7.411344 4.420870 6.315385 6.469026 0.000000 4.733113 2.793783 6.816091 7.428094 7.949533 11.493871 4.544091 3.031492 5.536619 3.617757 2.194314 4.918361 3.571101 7.898079 4.483454 5.593648 3.845949 1.104202 9.027784 6.885204 8.710021 4.421210 10.352996 3.845777 3.106161 2.537195 5.866432 3.784558 5.211021 4.841201 1.788653 0.000000 4.270089 2.809543 7.744758 8.511504 8.580068 12.370147 5.502972 3.721459 6.369163 4.271445 2.199696 6.152321 4.632589 8.721178 5.767122 6.155267 3.259855 1.104768 9.961712 7.372567 9.776964 3.272713 11.251941 4.093781 2.555005 3.102555 7.176119 4.764550 6.588905 5.212458 1.789941 1.787938 0.000000 6.255261 7.073056 3.826424 5.205964 2.081862 5.987405 4.729522 6.398854 3.458476 5.022587 8.144299 5.964265 7.345058 3.278793 7.148274 2.188369 6.958983 7.835023 4.597451 1.094490 5.519534 8.078777 5.225470 4.439743 8.930974 8.693630 6.154475 8.399761 8.093430 2.501156 8.827374 7.203038 7.497179 0.000000 8.604189 8.796634 3.212313 2.119872 4.649458 3.862028 5.146778 7.413996 4.530245 6.511574 9.875216 4.814316 7.175387 3.327599 5.974216 5.550842 9.259437 10.255674 2.258249 5.569624 1.088376 10.785631 2.963778 7.025715 10.794881 9.707485 3.897389 8.071930 6.112392 6.571664 11.139119 9.486357 10.623730 6.597139 0.000000 2.498500 3.398064 8.368725 9.105710 9.085173 12.709762 6.389810 4.610602 7.114444 5.015201 3.975580 7.251578 5.753753 9.245521 6.970302 6.890415 2.129157 4.625817 10.424130 7.961540 10.278427 1.099721 11.641722 4.471747 3.536507 4.922571 8.293321 5.875220 7.869431 6.083670 5.355637 5.342412 4.096813 8.055884 11.095741 0.000000 3.208852 2.818523 8.466240 9.208875 9.277249 13.035798 6.251274 4.206545 7.115064 4.830483 2.774821 7.008074 5.274627 9.427183 6.582592 6.901929 2.206205 3.084714 10.651176 8.080372 10.461221 1.104511 11.927826 4.433685 2.298216 3.824217 8.090328 5.291139 7.441066 5.987257 3.674713 3.960967 2.501751 8.177777 11.291081 1.793406 0.000000 3.124074 2.877047 8.744231 9.274251 9.866525 13.352311 6.470785 4.239811 7.502924 5.115744 2.993566 7.015180 5.045299 9.821436 6.397525 7.560710 2.192444 4.019561 10.910711 8.802540 10.545480 1.105702 12.222791 4.935312 2.237348 3.736131 8.085912 4.848535 7.133622 6.811964 4.547579 4.885928 3.861988 9.058243 11.263607 1.787769 1.789219 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H15N5O</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="-2.963775"
                                 y3="-1.579335"
                                 z3="-1.712868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.794348"
                                 y3="0.040492"
                                 z3="-0.235237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.437183"
                                 y3="0.240489"
                                 z3="0.022633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.78143"
                                 y3="1.505881"
                                 z3="-0.462677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.521697"
                                 y3="-1.880093"
                                 z3="0.643144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="7.223002"
                                 y3="-0.48534"
                                 z3="-0.275449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.059672"
                                 y3="0.621887"
                                 z3="0.136242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.516542"
                                 y3="0.710713"
                                 z3="-0.114458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.148908"
                                 y3="-0.220088"
                                 z3="0.312979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.320707"
                                 y3="-0.028773"
                                 z3="0.021383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.910284"
                                 y3="0.530893"
                                 z3="0.622589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.013903"
                                 y3="2.045388"
                                 z3="0.109413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.454897"
                                 y3="2.127839"
                                 z3="-0.133523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.593427"
                                 y3="-0.602212"
                                 z3="0.186005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.210312"
                                 y3="2.778578"
                                 z3="-0.011993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.101558"
                                 y3="-1.543753"
                                 z3="0.791858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.93266"
                                 y3="-1.104154"
                                 z3="-1.047716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.841065"
                                 y3="-0.028766"
                                 z3="2.05956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.697172"
                                 y3="0.195151"
                                 z3="-0.225503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.280645"
                                 y3="-2.328212"
                                 z3="0.939634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.137929"
                                 y3="1.449934"
                                 z3="-0.604554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.318023"
                                 y3="-1.747495"
                                 z3="-1.124796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.064356"
                                 y3="-0.186251"
                                 z3="-0.248715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.381521"
                                 y3="-1.116719"
                                 z3="-0.017964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.868021"
                                 y3="0.263183"
                                 z3="0.150192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.87637"
                                 y3="1.632677"
                                 z3="0.654532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.947427"
                                 y3="2.556923"
                                 z3="0.160762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.363697"
                                 y3="2.721196"
                                 z3="-0.27699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.170044"
                                 y3="3.872449"
                                 z3="-0.036835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.141634"
                                 y3="-1.974239"
                                 z3="1.077151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.675127"
                                 y3="0.368227"
                                 z3="2.666635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.89372"
                                 y3="0.259416"
                                 z3="2.548182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.906896"
                                 y3="-1.131565"
                                 z3="2.063034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.214079"
                                 y3="-3.354154"
                                 z3="1.315027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.668143"
                                 y3="2.324871"
                                 z3="-0.975929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.214602"
                                 y3="-2.663842"
                                 z3="-1.72396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.722176"
                                 y3="-2.013003"
                                 z3="-0.131766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.047251"
                                 y3="-1.084821"
                                 z3="-1.626459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 15 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.2147999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,11,15,12,13,16,20,10,23,21,17,7,19,8,9,14,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,20.2,23.1/rA:38O1NNN2N2N1C3C3C3C3CC3C3C3C3C3C3CC3C3C3CC2HHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s3s7;s7s8;s2;s7;s8;s3s5;s12s13;s9;s1s2;s11;s14;s5s16;s4s19;s17;s6s19;s10;s11;s11;s12;s13;s15;s16;s18;s18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6514383 0.1164319 0.1069526</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= 14196 NPrTT= 73681 LenC2= 11853 LenP2D= 37679.</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= 260 RedAO= T EigKep= 5.54D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38.</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">-1004.04527824984</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.04155381152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003724438316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.01364693228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027906879248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.88570490544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.127942026840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.88571835513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013449695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.55758668838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.328131666752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.645556434030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.912030254350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.84063499328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.195078559254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.30580675193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.465171758649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.12639590617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.179410845765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.25044674670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124050840528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.42899769377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178550947075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44132916938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012331475608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44391034280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002581173423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44425790767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347564870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44426790494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009997272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44427193602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004031073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44427287570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000939684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44427293994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44427295894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44427296288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44427296361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44427296371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1004.44427296374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1004.44427296</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.996133580839e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.804254163185e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.066280700880e+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=584755609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      226534 IEndB=      226534 NGot=  2818572288 MDV=  2242706340</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2242706340 LenY=  2242638299</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=  33930 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 2818571644 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=584540480.</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= 33930 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 9.59D+02 1.76D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 3.82D+02 3.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.13D+00 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.85D-03 4.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 5.69D-07 5.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.96D-11 4.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.45D-15 3.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 567 with 117 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 244.47 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">384.354 -7.884 224.191 -8.010 -11.855 124.874</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">683.684 -41.151 522.273 -22.098 -42.093 213.922</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">PT3366.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T02:04:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.74548 -14.12270 -14.05681 -14.05057 -14.03163 -14.00800 -10.01703 -10.00555 -10.00363 -9.97176 -9.96969 -9.96223 -9.95811 -9.95180 -9.95122 -9.94585 -9.94371 -9.93358 -9.93068 -9.92843 -9.92305 -9.91590 -9.91318 -1.00530 -0.96124 -0.89869 -0.87981 -0.83715 -0.82562 -0.79655 -0.75138 -0.73434 -0.71958 -0.70669 -0.69997 -0.67262 -0.63872 -0.62085 -0.60454 -0.59276 -0.58327 -0.57060 -0.53738 -0.49820 -0.49612 -0.48075 -0.47788 -0.45743 -0.45291 -0.45130 -0.44827 -0.43551 -0.42796 -0.41099 -0.40527 -0.40130 -0.39464 -0.38512 -0.38166 -0.37352 -0.36478 -0.36290 -0.35432 -0.35001 -0.34473 -0.33602 -0.33505 -0.33130 -0.32572 -0.30181 -0.29923 -0.29365 -0.27452 -0.26500 -0.26175 -0.25219 -0.23405 -0.21847 -0.21372 -0.20958</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.11893 -0.07650 -0.06603 -0.05230 -0.03736 -0.02861 -0.01353 0.03160 0.05746 0.06046 0.06469 0.07325 0.07923 0.08344 0.09668 0.09715 0.10243 0.10477 0.11110 0.11357 0.11761 0.11912 0.12658 0.13389 0.13537 0.14063 0.14656 0.15185 0.16352 0.16907 0.17465 0.18018 0.18540 0.19167 0.19558 0.20695 0.21089 0.21468 0.21867 0.22142 0.22571 0.23481 0.23738 0.25072 0.25622 0.26557 0.26575 0.26903 0.27586 0.27678 0.28661 0.29667 0.29819 0.30271 0.30542 0.31189 0.31420 0.32160 0.32507 0.32958 0.33625 0.33764 0.34900 0.35237 0.36013 0.36574 0.37066 0.37422 0.38049 0.38411 0.38714 0.39055 0.40081 0.40263 0.40648 0.41290 0.42252 0.43515 0.44440 0.44473 0.44865 0.45945 0.46611 0.47203 0.48063 0.48654 0.49864 0.50262 0.51904 0.53529 0.54152 0.55802 0.56458 0.56725 0.57934 0.58366 0.59718 0.60692 0.61749 0.62482 0.64016 0.64533 0.65172 0.66686 0.67383 0.67716 0.69584 0.71872 0.73393 0.75115 0.76359 0.79270 0.80234 0.83018 0.84673 0.86079 0.86417 0.88651 0.89760 0.91270 0.91639 0.92217 0.93362 0.93966 0.95077 0.96020 0.97048 0.97113 1.00145 1.00283 1.01620 1.03848 1.05052 1.06967 1.07386 1.08039 1.09387 1.10002 1.10643 1.12321 1.15084 1.16005 1.17557 1.19445 1.21334 1.23665 1.30266 1.32508 1.34673 1.35664 1.36679 1.41934 1.43907 1.45968 1.49860 1.50988 1.65241 22.26204 22.35775 22.40813 22.45452 22.50057 22.51317 22.54703 22.55585 22.59367 22.61243 22.61812 22.62444 22.65279 22.67974 22.69142 22.70864 22.76809 31.43426 31.48292 31.49663 31.51383 31.51879 41.54167</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.259622 -0.263004 -0.284975 -0.031021 0.087564 -0.034890 0.359770 0.507668 0.342811 -0.472387 -0.377682 -0.363169 -0.401270 0.007980 -0.249227 -0.273941 0.192677 -0.647492 0.165042 -0.349694 -0.389700 -0.800089 -0.181800 0.270309 0.242621 0.225769 0.303404 0.238818 0.233842 0.234760 0.224265 0.234979 0.218245 0.254459 0.286645 0.271432 0.234899 0.242004</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N N N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.259622 -0.263004 -0.284975 -0.031021 0.087564 -0.034890 0.359770 0.507668 0.342811 -0.202078 0.090708 -0.059764 -0.162452 0.007980 -0.015385 -0.039181 0.192677 0.029997 0.165042 -0.095234 -0.103054 -0.051755 -0.181800</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">-4.45837595e+00 1.03984722e+00 1.23226067e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.84354087e+02 -7.88425000e+00 2.24190921e+02 -8.00970668e+00 -1.18553845e+01 1.24874405e+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">-14.3647 -5.1863 -4.2572 -0.0007 -0.0004 0.0002 7.8591 23.8379 34.5762</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">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|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="108">6.3078 23.5983 34.0523 51.0345 70.2160 85.9695 89.6264 106.5897 129.3735 154.6603 191.0520 206.5598 211.5033 228.7968 244.4678 256.9700 283.3897 317.0531 334.2667 377.3165 390.3914 410.7877 439.1976 451.5042 486.4791 514.0072 530.3024 541.0747 558.6184 573.2539 577.9982 602.1466 621.2515 640.5773 671.6617 681.0777 690.9335 695.0416 721.7038 769.6076 773.7645 799.5377 808.5618 835.5133 871.3024 873.9737 890.8770 918.1503 941.3437 946.2575 955.3049 982.0154 991.1525 994.8217 1029.1450 1037.8401 1072.5956 1078.2209 1093.5369 1108.9752 1121.2656 1136.6377 1171.9615 1195.8582 1205.5064 1220.2004 1241.9229 1257.6846 1296.8687 1313.5266 1320.2279 1330.9327 1344.2065 1364.4622 1370.5276 1378.6617 1384.7549 1387.3850 1426.2816 1448.0578 1455.3189 1466.8136 1472.1308 1480.1391 1481.7777 1497.4399 1499.1499 1532.5115 1579.9620 1587.5397 1598.5923 1614.1807 2191.2924 2986.1303 2990.0836 3039.4841 3076.8835 3079.4053 3086.1773 3105.8108 3130.2776 3139.7794 3154.5656 3160.9757 3196.2516 3198.4543 3205.7293 3230.9663</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.9959 4.0100 3.1858 7.0665 4.9272 5.2161 3.8585 7.0958 6.8698 6.4083 1.0562 4.5033 1.3899 2.2755 7.4404 4.5934 5.1753 5.6377 4.2059 3.2002 3.0280 7.9609 3.6236 4.2407 6.3251 6.1242 7.1211 3.6261 5.5171 4.6123 4.2615 4.3235 7.2544 4.9307 5.7583 3.9060 2.4358 5.7076 5.5150 1.3999 5.6284 1.4385 3.6003 1.4113 3.2649 1.4229 1.9665 1.4265 3.8669 1.4301 2.3244 1.7171 3.0806 1.6772 1.6698 4.6168 2.8351 2.2233 2.8517 2.0732 2.1822 2.2353 2.2878 1.1107 2.1408 3.1532 2.8367 1.5452 2.0860 4.4992 1.7436 3.4525 1.3719 1.9815 2.2688 1.3762 7.5523 1.2090 3.4484 1.0844 3.7863 1.0466 1.0517 2.0368 1.1810 1.1335 4.5402 4.9602 5.9108 6.7164 8.7555 6.6069 12.5971 1.0355 1.0383 1.0630 1.0982 1.0989 1.0988 1.1026 1.0982 1.0873 1.0913 1.0957 1.0927 1.0954 1.0925 1.0986</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0001 0.0013 0.0022 0.0108 0.0143 0.0227 0.0183 0.0475 0.0677 0.0903 0.0227 0.1132 0.0366 0.0702 0.2620 0.1787 0.2449 0.3339 0.2769 0.2684 0.2719 0.7915 0.4118 0.5093 0.8820 0.9533 1.1799 0.6255 1.0144 0.8930 0.8388 0.9236 1.6496 1.1921 1.5305 1.0675 0.6851 1.6245 1.6925 0.4885 1.9854 0.5418 1.3868 0.5805 1.4603 0.6403 0.9196 0.7085 2.0189 0.7544 1.2498 0.9756 1.7831 0.9780 1.0420 2.9299 1.9217 1.5228 2.0092 1.5023 1.6165 1.7015 1.8514 0.9359 1.8330 2.7661 2.5778 1.4400 2.0671 4.5736 1.7905 3.6032 1.4605 2.1736 2.5109 1.5412 8.5325 1.3711 4.1331 1.3397 4.7247 1.3268 1.3429 2.6290 1.5278 1.4975 6.0120 6.8637 8.6934 9.9733 13.1828 10.1427 35.6388 5.4400 5.4693 5.7860 6.1257 6.1394 6.1663 6.2662 6.3403 6.3153 6.3986 6.4505 6.5772 6.6022 6.6147 6.7568</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.4667 0.7943 2.4338 0.9588 0.3418 2.4204 4.9246 0.3756 3.5802 0.7815 0.1730 0.9644 0.4096 0.8008 6.0798 3.0280 2.3998 4.2623 2.0227 1.9439 2.6157 1.7907 0.8324 2.4811 0.9931 4.2912 0.9771 9.5282 1.6353 2.6538 9.4831 6.6213 3.7805 1.0201 3.8477 11.9025 16.1554 4.4599 11.6033 23.5385 0.8182 65.7535 3.1948 17.6423 2.4602 19.1631 7.6915 1.0738 0.5165 1.0118 9.2660 0.3218 3.8722 33.4716 4.8482 36.9349 7.0103 7.4092 7.4453 22.9712 14.8181 64.2989 8.3841 8.5228 41.1841 39.3233 22.0137 115.1474 61.7445 8.0283 0.5275 16.9942 12.7025 120.7561 41.9383 113.2714 20.3178 20.3545 13.5829 32.0839 30.1240 9.8686 17.1938 95.1015 15.9089 36.6293 142.7388 202.6900 62.9826 143.5330 40.4793 54.0898 109.6597 20.0532 9.7457 23.0039 13.2906 3.7067 43.5403 45.3522 6.7316 8.9842 12.2339 17.5008 3.7998 10.7944 3.2774 0.0069</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,22,11,15,12,13,16,20,10,23,21,17,7,19,8,9,14,6,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.2,20.2,23.1/rA:38O1NNN2N2N1C3C3C3C3CC3C3C3C3C3C3CC3C3C3CC2HHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s3s7;s7s8;s2;s7;s8;s3s5;s12s13;s9;s1s2;s11;s14;s5s16;s4s19;s17;s6s19;s10;s11;s11;s12;s13;s15;s16;s18;s18;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
