<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195686</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="2"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.43259"
                        y3="3.02901"
                        z3="0.42679"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.77025"
                        y3="-1.62313"
                        z3="-2.15923"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.46612"
                        y3="-2.71192"
                        z3="-0.80318"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.4685"
                        y3="0.49137"
                        z3="1.43686"/>
                  <atom elementType="N"
                        id="a5"
                        x3="6.19659"
                        y3="-0.66602"
                        z3="-0.66581"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.9128"
                        y3="-1.69815"
                        z3="-1.30954"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.89908"
                        y3="0.73692"
                        z3="1.86337"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.79885"
                        y3="0.72371"
                        z3="0.67425"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.16404"
                        y3="0.04336"
                        z3="0.59696"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.13956"
                        y3="-0.71572"
                        z3="1.69761"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.21206"
                        y3="1.4747"
                        z3="0.75581"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.56061"
                        y3="-0.19858"
                        z3="0.1566"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.45286"
                        y3="-0.95366"
                        z3="1.28465"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.52892"
                        y3="1.26704"
                        z3="0.33528"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.12348"
                        y3="1.92759"
                        z3="0.00029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.41491"
                        y3="-0.4567"
                        z3="0.23676"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.63024"
                        y3="0.49219"
                        z3="0.75065"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.84105"
                        y3="-1.12621"
                        z3="-0.8585"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.31006"
                        y3="-0.41915"
                        z3="-0.83533"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.05288"
                        y3="1.97443"
                        z3="-1.04903"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.94027"
                        y3="0.24794"
                        z3="0.33284"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.16171"
                        y3="-1.34877"
                        z3="-1.2612"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.65664"
                        y3="0.7921"
                        z3="-1.46722"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.59279"
                        y3="-0.90647"
                        z3="-1.08952"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.94855"
                        y3="1.73022"
                        z3="2.39184"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.20312"
                        y3="-0.0276"
                        z3="2.62155"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.4346"
                        y3="-1.49232"
                        z3="2.24146"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.32517"
                        y3="2.43114"
                        z3="0.55026"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.91364"
                        y3="-1.92687"
                        z3="1.51218"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.04717"
                        y3="2.07269"
                        z3="-0.20551"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.20983"
                        y3="-1.41836"
                        z3="0.72759"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.45623"
                        y3="1.22593"
                        z3="1.55354"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.03347"
                        y3="-1.68703"
                        z3="-1.35543"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.3133"
                        y3="2.92089"
                        z3="-1.53113"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.79595"
                        y3="0.78193"
                        z3="0.79518"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.39499"
                        y3="-2.07807"
                        z3="-2.06408"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.39606"
                        y3="0.78895"
                        z3="-2.28557"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.67461"
                        y3="-1.6532"
                        z3="-1.90848"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.07615"
                        y3="0.02477"
                        z3="-1.46372"/>
                  <atom elementType="H"
                        id="a40"
                        x3="8.21694"
                        y3="-1.29038"
                        z3="-0.2502"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.79789"
                        y3="3.88576"
                        z3="0.05105"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2108999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N3O3/c1-19-8-4-14(5-9-19)15-6-10-20(11-7-15)13-16-12-17(21(23)24)2-3-18(16)22/h2-12,22H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,17,18,13,14,21,22,10,11,16,7,12,9,8,19,15,5,4,6,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41OO1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;;s4;s4;s9;s9s10;s9s11;s1s8;s8;s12;s12;s6s16;s15;s5s17;s5s18;s19s20;s5;s7;s7;s10;s11;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;s1;/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-28302.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=000195686.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000195686</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 14 14 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 2 2 2 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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="43">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 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 20 20 21 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">15 41 6 6 7 10 11 21 22 24 19 8 25 26 15 16 12 13 14 13 27 14 28 17 18 29 30 20 19 31 21 32 22 33 23 23 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.3683 1.0043 1.2095 1.2181 1.5129 1.3765 1.3762 1.3778 1.3754 1.4788 1.4913 1.4912 1.1262 1.1188 1.4174 1.4015 1.4842 1.4045 1.4033 1.3971 1.1084 1.3979 1.1161 1.4051 1.4034 1.1006 1.1001 1.4025 1.3972 1.099 1.3966 1.1015 1.3985 1.1017 1.4094 1.3919 1.0936 1.1095 1.1095 1.1029 1.1113 1.1139 1.1142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">15 7 7 10 21 21 22 2 2 3 4 4 4 8 8 25 7 7 15 12 12 13 4 4 13 4 4 14 9 9 17 9 9 10 9 9 11 1 1 8 8 8 19 12 12 21 12 12 22 6 6 16 15 15 23 5 5 17 5 5 18 19 19 20 5 5 5 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">41 10 11 11 22 24 24 3 19 19 8 25 26 25 26 26 15 16 16 13 14 14 13 27 27 14 28 28 17 18 18 10 29 29 11 30 30 8 20 20 19 31 31 21 32 32 22 33 33 16 23 23 23 34 34 17 35 35 18 36 36 20 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">112.7311 120.44 119.4174 120.1241 120.2044 119.4193 120.3763 127.1324 117.1762 115.683 110.14 108.48 109.7007 110.8234 111.7374 105.828 120.6532 121.4388 117.7925 120.3979 120.8426 118.7595 120.5701 118.5896 120.8403 120.5697 117.7375 121.6919 120.7132 120.6887 118.5976 119.9866 121.1275 118.8852 119.9864 121.137 118.8751 114.8245 122.745 122.4047 119.9011 121.0346 119.0636 120.1078 121.0247 118.8661 120.143 121.0827 118.7737 118.6784 119.676 121.6449 118.938 121.0985 119.9608 120.4888 118.5419 120.9693 120.4579 118.7756 120.7664 119.2517 119.673 121.0749 112.9504 111.7162 111.6598 106.3937 106.4013 107.3389</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">41 41 10 10 10 11 11 11 7 7 11 11 7 7 10 10 22 22 24 24 21 21 24 24 21 21 21 22 22 22 2 2 3 3 4 4 25 25 26 26 7 7 16 16 7 7 15 15 13 13 14 14 12 12 14 14 12 12 13 13 4 4 27 27 4 4 28 28 9 9 18 18 9 9 17 17 1 1 8 8 8 8 31 31 12 12 32 32 12 12 33 33 6 6 16 16 15 15 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 21 21 21 21 22 22 22 22 24 24 24 24 24 24 19 19 19 19 8 8 8 8 8 8 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">8 20 8 25 26 8 25 26 13 27 13 27 14 28 14 28 17 35 17 35 18 36 18 36 38 39 40 38 39 40 16 23 16 23 15 16 15 16 15 16 1 20 1 20 19 31 19 31 17 18 17 18 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 21 32 21 32 22 33 22 33 23 34 23 34 6 23 6 23 5 35 5 35 5 36 5 36 20 37 20 37 19 37 19 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-169.6775 12.1298 -106.9049 131.6425 16.4838 71.5342 -49.9185 -165.0771 178.8938 -1.1314 0.4658 -179.5594 -179.1759 0.4986 -0.7319 178.9426 -0.0511 179.9054 -179.9833 -0.0269 -0.1621 179.901 179.7695 -0.1674 -179.2917 -59.3867 60.8339 0.7762 120.6812 -119.0982 173.7069 -5.9813 -7.2719 173.0399 -93.1823 90.8128 26.8635 -149.1413 144.6248 -31.38 7.3432 -174.4572 -176.5097 1.6899 176.4404 -3.2532 0.3253 -179.3683 -111.2698 68.4764 68.7811 -111.4728 179.8699 0.1705 -0.1799 -179.8793 179.8688 0.3142 -0.0812 -179.6358 -0.0083 179.6977 -179.9826 -0.2765 0.5391 -179.8962 -179.1223 0.4423 179.5577 0.0018 -0.1936 -179.7495 -179.7677 0.537 -0.0163 -179.7116 176.4939 -4.0981 -1.5633 177.8447 177.8524 -2.4658 -2.4479 177.2338 0.2307 -179.7247 179.7961 -0.1593 0.1954 -179.8689 179.8977 -0.1666 -177.7244 2.0114 2.597 -177.6673 -0.5759 179.6921 -179.9908 0.2773</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">223</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15931 NPrTT= 82365 LenC2= 12588 LenP2D= 39424.</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= 274 RedAO= T EigKep= 4.20D-04 NBF= 274</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 223</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="117">0.00092 0.00458 0.00507 0.00649 0.00801 0.01330 0.01464 0.01552 0.01602 0.01704 0.01755 0.01843 0.01993 0.02004 0.02015 0.02038 0.02047 0.02052 0.02056 0.02064 0.02070 0.02072 0.02075 0.02078 0.02083 0.02088 0.02090 0.02091 0.02100 0.02126 0.02136 0.02146 0.02455 0.05803 0.06566 0.07455 0.07475 0.09519 0.09915 0.13259 0.13691 0.15904 0.15906 0.15976 0.15990 0.15993 0.15998 0.16000 0.16000 0.16001 0.16005 0.16009 0.16020 0.16077 0.16207 0.20481 0.21999 0.22001 0.22072 0.22407 0.22981 0.23048 0.23506 0.24010 0.24374 0.24645 0.24910 0.24991 0.25000 0.25005 0.25031 0.25237 0.26065 0.28696 0.30369 0.31168 0.31718 0.32022 0.32172 0.32237 0.32444 0.32652 0.32698 0.32742 0.33317 0.33470 0.33509 0.33605 0.33660 0.33748 0.33838 0.34396 0.34597 0.35803 0.36887 0.41496 0.41740 0.41785 0.42308 0.42868 0.43920 0.44159 0.44875 0.45204 0.45504 0.45894 0.46070 0.46268 0.47623 0.47713 0.48211 0.48339 0.49033 0.49366 0.51579 0.67286 0.98173</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.38887289D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00078268 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000015 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">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 R41 R42 R43 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 A68 A69 A70 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">2.65290 1.87116 2.42760 2.43771 2.89223 2.59508 2.59922 2.60199 2.59734 2.83753 2.81628 2.86257 2.08296 2.08134 2.69408 2.66415 2.81739 2.68788 2.68842 2.64701 2.06347 2.64834 2.06751 2.69031 2.68679 2.06562 2.06569 2.67155 2.65894 2.06989 2.64439 2.06549 2.64901 2.06545 2.66672 2.65974 2.07091 2.06443 2.06319 2.06659 2.07665 2.08189 2.08216 1.96467 2.09695 2.08131 2.10453 2.09717 2.07982 2.10619 2.18748 2.05083 2.04481 1.95966 1.85484 1.86016 1.93757 1.94337 1.90424 2.09585 2.11207 2.07372 2.11330 2.11875 2.05112 2.10815 2.04249 2.13251 2.10269 2.02220 2.15795 2.11853 2.11745 2.04720 2.09803 2.12634 2.05808 2.10180 2.12439 2.05665 2.02416 2.14429 2.11468 2.08485 2.13299 2.06494 2.10128 2.12478 2.05665 2.10235 2.12533 2.05507 2.06614 2.08786 2.12917 2.08858 2.10455 2.09005 2.10983 2.03826 2.13508 2.10853 2.04300 2.13163 2.07496 2.08683 2.12139 1.91308 1.90966 1.90945 1.90632 1.90691 1.91838 -2.92414 0.22874 -1.72146 2.44017 0.41081 1.39009 -0.73146 -2.76083 3.11426 -0.03634 0.00312 3.13570 -3.12001 -0.00592 -0.00859 3.10549 -0.00137 3.13260 -3.14117 -0.00720 -0.00187 3.13372 3.13789 -0.00970 -3.12637 -1.03635 1.06621 0.01703 2.10705 -2.07357 3.12573 -0.01004 -0.02731 3.12010 -1.54714 1.65483 0.52640 -2.55482 2.65177 -0.42945 0.09193 -3.06074 -3.10872 0.02180 3.08174 -0.02864 -0.00023 -3.11061 -2.55480 0.58401 0.58397 -2.56040 3.12969 0.03023 -0.00919 -3.10864 -3.13504 0.03552 0.00383 -3.10880 0.00594 3.10702 -3.12617 -0.02509 0.00499 3.11872 -3.10687 0.00686 3.13630 0.02849 -0.00262 -3.11043 -3.13947 0.03434 -0.00055 -3.10992 3.10816 -0.03063 -0.02157 3.12282 3.12567 -0.02189 -0.04592 3.08970 0.00365 -3.12988 3.11276 -0.02078 0.00283 -3.13246 3.11346 -0.02182 -3.12546 0.01409 0.02217 -3.12147 -0.00030 -3.13980 3.13852 -0.00099</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="213">2.65286 1.87114 2.42761 2.43773 2.89238 2.59508 2.59916 2.60196 2.59731 2.83765 2.81601 2.86250 2.08295 2.08133 2.69411 2.66411 2.81745 2.68790 2.68842 2.64701 2.06345 2.64837 2.06747 2.69031 2.68680 2.06561 2.06568 2.67156 2.65900 2.06991 2.64442 2.06548 2.64903 2.06545 2.66676 2.65972 2.07091 2.06441 2.06317 2.06659 2.07664 2.08187 2.08215 1.96464 2.09688 2.08134 2.10456 2.09723 2.07978 2.10617 2.18749 2.05085 2.04478 1.95962 1.85479 1.86009 1.93767 1.94344 1.90421 2.09586 2.11208 2.07371 2.11325 2.11878 2.05115 2.10814 2.04249 2.13252 2.10268 2.02221 2.15793 2.11855 2.11740 2.04724 2.09800 2.12631 2.05813 2.10178 2.12439 2.05667 2.02415 2.14433 2.11465 2.08495 2.13296 2.06487 2.10126 2.12478 2.05668 2.10232 2.12531 2.05512 2.06620 2.08794 2.12903 2.08859 2.10456 2.09003 2.10981 2.03827 2.13508 2.10851 2.04302 2.13164 2.07503 2.08676 2.12139 1.91303 1.90960 1.90939 1.90637 1.90694 1.91847 -2.92442 0.22839 -1.72058 2.44098 0.41170 1.39079 -0.73083 -2.76011 3.11413 -0.03640 0.00317 3.13582 -3.11986 -0.00598 -0.00863 3.10525 -0.00137 3.13254 -3.14111 -0.00719 -0.00185 3.13375 3.13786 -0.00973 -3.12648 -1.03647 1.06614 0.01698 2.10699 -2.07359 3.12574 -0.01005 -0.02746 3.11994 -1.54685 1.65508 0.52667 -2.55459 2.65213 -0.42913 0.09182 -3.06078 -3.10879 0.02180 3.08180 -0.02857 -0.00020 -3.11058 -2.55476 0.58392 0.58430 -2.56021 3.12986 0.03034 -0.00929 -3.10881 -3.13520 0.03545 0.00394 -3.10859 0.00596 3.10710 -3.12622 -0.02509 0.00495 3.11858 -3.10669 0.00694 3.13623 0.02846 -0.00256 -3.11033 -3.13937 0.03441 -0.00058 -3.10998 3.10821 -0.03066 -0.02160 3.12272 3.12562 -0.02192 -0.04597 3.08967 0.00361 -3.12987 3.11268 -0.02081 0.00282 -3.13247 3.11349 -0.02180 -3.12544 0.01418 0.02218 -3.12139 -0.00027 -3.13985 3.13862 -0.00095</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">0.000055 0.000007 0.002722 0.000783</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">-3.398036e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 19 20 20 21 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">15 41 6 6 7 10 11 21 22 24 19 8 25 26 15 16 12 13 14 13 27 14 28 17 18 29 30 20 19 31 21 32 22 33 23 23 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4039 0.9902 1.2846 1.29 1.5305 1.3733 1.3755 1.3769 1.3745 1.5016 1.4903 1.5148 1.1023 1.1014 1.4256 1.4098 1.4909 1.4224 1.4226 1.4007 1.0919 1.4014 1.0941 1.4236 1.4218 1.0931 1.0931 1.4137 1.4071 1.0953 1.3994 1.093 1.4018 1.093 1.4112 1.4075 1.0959 1.0925 1.0918 1.0936 1.0989 1.1017 1.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">15 7 7 10 21 21 22 2 2 3 4 4 4 8 8 25 7 7 15 12 12 13 4 4 13 4 4 14 9 9 17 9 9 10 9 9 11 1 1 8 8 8 19 12 12 21 12 12 22 6 6 16 15 15 23 5 5 17 5 5 18 19 19 20 5 5 5 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">41 10 11 11 22 24 24 3 19 19 8 25 26 25 26 26 15 16 16 13 14 14 13 27 27 14 28 28 17 18 18 10 29 29 11 30 30 8 20 20 19 31 31 21 32 32 22 33 33 16 23 23 23 34 34 17 35 35 18 36 36 20 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">112.5671 120.1464 119.2505 120.5804 120.159 119.1649 120.676 125.3336 117.504 117.1587 112.2805 106.2745 106.5793 111.0145 111.3467 109.1048 120.0832 121.0128 118.8156 121.0834 121.3957 117.5207 120.7882 117.0261 122.1836 120.4753 115.8633 123.6412 121.3827 121.3211 117.296 120.2082 121.8301 117.9194 120.4241 121.7185 117.8375 115.9759 122.8588 121.162 119.4529 122.2112 118.3125 120.3945 121.7408 117.8375 120.4556 121.7727 117.747 118.381 119.6255 121.9927 119.667 120.5818 119.751 120.8842 116.7834 122.3308 120.8101 117.0554 122.1335 118.8864 119.5666 121.5469 109.6117 109.4152 109.4034 109.2243 109.2577 109.9152</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">41 41 10 10 10 11 11 11 7 7 11 11 7 7 10 10 22 22 24 24 21 21 24 24 21 21 21 22 22 22 2 2 3 3 4 4 25 25 26 26 7 7 16 16 7 7 15 15 13 13 14 14 12 12 14 14 12 12 13 13 4 4 27 27 4 4 28 28 9 9 18 18 9 9 17 17 1 1 8 8 8 8 31 31 12 12 32 32 12 12 33 33 6 6 16 16 15 15 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">15 15 7 7 7 7 7 7 10 10 10 10 11 11 11 11 21 21 21 21 22 22 22 22 24 24 24 24 24 24 19 19 19 19 8 8 8 8 8 8 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">8 20 8 25 26 8 25 26 13 27 13 27 14 28 14 28 17 35 17 35 18 36 18 36 38 39 40 38 39 40 16 23 16 23 15 16 15 16 15 16 1 20 1 20 19 31 19 31 17 18 17 18 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 21 32 21 32 22 33 22 33 23 34 23 34 6 23 6 23 5 35 5 35 5 36 5 36 20 37 20 37 19 37 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-167.5409 13.1057 -98.6323 139.8116 23.5375 79.6463 -41.9098 -158.1839 178.434 -2.0822 0.1786 179.6623 -178.7632 -0.3392 -0.4922 177.9317 -0.0786 179.4845 -179.9755 -0.4125 -0.1073 179.5491 179.7881 -0.5555 -179.1278 -59.3786 61.0894 0.9758 120.725 -118.807 179.0914 -0.5752 -1.5649 178.7685 -88.6446 94.8145 30.1604 -146.3805 151.9351 -24.6058 5.2671 -175.3677 -178.1164 1.2488 176.5705 -1.6409 -0.0134 -178.2248 -146.3794 33.4614 33.4591 -146.7002 179.3182 1.7323 -0.5263 -178.1122 -179.6247 2.035 0.2193 -178.121 0.3404 178.0193 -179.1162 -1.4373 0.286 178.6894 -178.0105 0.393 179.697 1.6324 -0.15 -178.2145 -179.8786 1.9677 -0.0316 -178.1853 178.0846 -1.7548 -1.236 178.9245 179.0876 -1.2541 -2.6313 177.027 0.2092 -179.3291 178.3479 -1.1905 0.1619 -179.4767 178.3884 -1.2503 -179.0755 0.8073 1.2704 -178.8468 -0.0169 -179.8973 179.8239</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.432594"
                                 y3="3.029013"
                                 z3="0.426792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.770248"
                                 y3="-1.623131"
                                 z3="-2.159227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.466124"
                                 y3="-2.711921"
                                 z3="-0.803177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.468496"
                                 y3="0.491372"
                                 z3="1.43686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.196591"
                                 y3="-0.66602"
                                 z3="-0.66581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.912803"
                                 y3="-1.698151"
                                 z3="-1.309543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.899077"
                                 y3="0.736917"
                                 z3="1.863367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.79885"
                                 y3="0.72371"
                                 z3="0.674245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.164035"
                                 y3="0.043363"
                                 z3="0.596964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.139563"
                                 y3="-0.715723"
                                 z3="1.697606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.212059"
                                 y3="1.474696"
                                 z3="0.755807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.560614"
                                 y3="-0.198576"
                                 z3="0.156598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.45286"
                                 y3="-0.953655"
                                 z3="1.284653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.528919"
                                 y3="1.267035"
                                 z3="0.335275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.123476"
                                 y3="1.927589"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.414905"
                                 y3="-0.456701"
                                 z3="0.236761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.630244"
                                 y3="0.492191"
                                 z3="0.750653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.841045"
                                 y3="-1.126211"
                                 z3="-0.858495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.310061"
                                 y3="-0.419149"
                                 z3="-0.835332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.052883"
                                 y3="1.974431"
                                 z3="-1.049028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.940271"
                                 y3="0.247936"
                                 z3="0.332842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.161713"
                                 y3="-1.348766"
                                 z3="-1.2612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.656635"
                                 y3="0.792097"
                                 z3="-1.467217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.592788"
                                 y3="-0.906472"
                                 z3="-1.089522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.948545"
                                 y3="1.730217"
                                 z3="2.391841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.203116"
                                 y3="-0.027603"
                                 z3="2.62155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.4346"
                                 y3="-1.492321"
                                 z3="2.24146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.325172"
                                 y3="2.431135"
                                 z3="0.550257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.913643"
                                 y3="-1.926866"
                                 z3="1.512183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.047173"
                                 y3="2.072689"
                                 z3="-0.205512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.209828"
                                 y3="-1.41836"
                                 z3="0.727587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.45623"
                                 y3="1.225925"
                                 z3="1.553537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.033468"
                                 y3="-1.687029"
                                 z3="-1.355428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.313298"
                                 y3="2.920888"
                                 z3="-1.531128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.795954"
                                 y3="0.781927"
                                 z3="0.795178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.394988"
                                 y3="-2.078073"
                                 z3="-2.064076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.39606"
                                 y3="0.788951"
                                 z3="-2.285566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.674611"
                                 y3="-1.6532"
                                 z3="-1.908477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.076147"
                                 y3="0.024766"
                                 z3="-1.463715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.216943"
                                 y3="-1.290381"
                                 z3="-0.250201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.797889"
                                 y3="3.885764"
                                 z3="0.051053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2108999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N3O3/c1-19-8-4-14(5-9-19)15-6-10-20(11-7-15)13-16-12-17(21(23)24)2-3-18(16)22/h2-12,22H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,17,18,13,14,21,22,10,11,16,7,12,9,8,19,15,5,4,6,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41OO1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;;s4;s4;s9;s9s10;s9s11;s1s8;s8;s12;s12;s6s16;s15;s5s17;s5s18;s19s20;s5;s7;s7;s10;s11;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4900344 0.0884833 0.0818337</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="274">1.13221 0.85954 0.93807 0.90138 1.21499 0.99874 1.26878 0.46054 0.21575 0.48009 1.13262 0.85888 0.98717 0.90702 0.98375 1.37829 0.98231 0.24271 0.41489 0.24544 1.13260 0.85892 0.98364 0.90572 1.15263 1.07066 1.12574 0.35597 0.24197 0.34028 1.15936 0.83085 0.85424 0.67985 1.02064 1.00918 1.01407 0.13007 0.04855 0.29848 1.15930 0.83096 0.85100 0.66867 1.02303 1.01924 1.01880 0.07485 0.20696 0.19012 1.15947 0.83053 0.90074 0.54921 0.98966 1.01244 0.98885 0.18029 0.15943 0.18738 1.17430 0.81411 0.72972 0.78092 0.71472 1.00176 0.92812 0.01776 0.32794 0.11208 1.17423 0.81400 0.74532 0.34932 0.86739 0.91814 0.86047 0.08976 -0.21203 -0.03021 1.17436 0.81383 0.76283 0.42260 0.89786 0.91664 0.78998 -0.09614 -0.14448 0.12796 1.17443 0.81411 0.77443 0.48542 0.92373 0.84594 0.80328 0.06189 0.07429 0.15678 1.17444 0.81403 0.77563 0.50710 0.91551 0.90102 0.75230 0.01729 0.12592 0.11672 1.17438 0.81381 0.76483 0.42389 0.92473 0.83325 0.84053 -0.14257 0.03537 -0.00301 1.17435 0.81395 0.75423 0.59180 0.89837 0.93795 0.79258 0.03023 0.16229 0.14238 1.17435 0.81394 0.75342 0.59762 0.90686 0.91847 0.80441 0.04379 0.09605 0.19928 1.17442 0.81382 0.77812 0.33154 0.84357 0.81692 0.88516 0.10142 0.01586 0.05903 1.17436 0.81393 0.75242 0.59183 0.81655 0.95028 0.85972 0.18312 0.18593 0.17924 1.17436 0.81395 0.75575 0.58611 0.90412 0.85295 0.86926 -0.05318 0.18366 0.18891 1.17436 0.81396 0.75617 0.58288 0.94031 0.83879 0.84728 0.08677 0.13326 0.10024 1.17435 0.81391 0.76627 0.37243 0.86290 0.83735 0.89006 0.05229 -0.09835 -0.02922 1.17429 0.81408 0.74632 0.55420 0.84847 0.95118 0.85385 0.13228 0.15097 0.10953 1.17443 0.81412 0.77372 0.49430 0.98807 0.79292 0.78919 0.08388 0.10864 0.09059 1.17445 0.81411 0.77527 0.48902 0.88076 0.82890 0.85616 0.03891 0.13670 0.13917 1.17441 0.81399 0.75919 0.58742 0.83561 0.90393 0.86676 0.16538 0.06974 0.15699 1.17422 0.81438 0.73623 0.73903 0.73698 0.98859 0.97267 0.04729 0.20272 0.19413 0.49268 0.19132 0.49991 0.22426 0.49714 0.19825 0.48615 0.16306 0.50132 0.20921 0.50204 0.21039 0.50379 0.20883 0.50021 0.20715 0.50003 0.20670 0.50768 0.22500 0.49537 0.19177 0.49539 0.19406 0.49765 0.19079 0.49844 0.22711 0.49577 0.20412 0.49552 0.20300 0.46086 0.13121</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">24.7143 4.5075 2.1309</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">25.2122</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">72.3917 -104.0330 -113.8225</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-45.7247 -20.6302 -2.0373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">120.8797 -55.5451 -65.3345 -45.7247 -20.6302 -2.0373</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1240.7295 90.5275 29.2858 14.4504 13.6164 -107.9617 30.2826 -10.8779 -0.3757 85.5993</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4357.8886 -1319.0310 -1062.7025 -1046.2199 -1217.2113 -153.8026 -255.7843 -353.5426 -202.4945 -2175.2611 -2112.3329 -411.2526 4.2697 -144.0203 -36.7517</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.35346"
                                 y3="3.022027"
                                 z3="0.501828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.011908"
                                 y3="-1.420402"
                                 z3="-2.294724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.863248"
                                 y3="-2.672291"
                                 z3="-0.763559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.462509"
                                 y3="0.382437"
                                 z3="1.423337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.291299"
                                 y3="-0.625809"
                                 z3="-0.653119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.165597"
                                 y3="-1.557574"
                                 z3="-1.338053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.91747"
                                 y3="0.601004"
                                 z3="1.844943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.853901"
                                 y3="0.680664"
                                 z3="0.656924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.201431"
                                 y3="-0.011945"
                                 z3="0.587323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.082282"
                                 y3="-0.877781"
                                 z3="1.45312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.277693"
                                 y3="1.454523"
                                 z3="0.982204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.613248"
                                 y3="-0.22197"
                                 z3="0.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.402215"
                                 y3="-1.098257"
                                 z3="1.039316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.60418"
                                 y3="1.279079"
                                 z3="0.56545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.104501"
                                 y3="1.934991"
                                 z3="0.027379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.546011"
                                 y3="-0.459344"
                                 z3="0.199847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.610063"
                                 y3="0.77102"
                                 z3="0.373745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.019273"
                                 y3="-1.424162"
                                 z3="-0.484669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.462558"
                                 y3="-0.333443"
                                 z3="-0.860289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.047033"
                                 y3="2.052608"
                                 z3="-1.019723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.930475"
                                 y3="0.549548"
                                 z3="-0.033254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.352227"
                                 y3="-1.603504"
                                 z3="-0.879772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.734306"
                                 y3="0.909854"
                                 z3="-1.470004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.719299"
                                 y3="-0.823031"
                                 z3="-1.073354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.933631"
                                 y3="1.538434"
                                 z3="2.424542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.181816"
                                 y3="-0.237554"
                                 z3="2.508282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.555079"
                                 y3="-1.68534"
                                 z3="1.819118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.243158"
                                 y3="2.416356"
                                 z3="0.957672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.79896"
                                 y3="-2.114081"
                                 z3="1.113574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.145508"
                                 y3="2.156653"
                                 z3="0.202498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.41769"
                                 y3="-1.444357"
                                 z3="0.661426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.384453"
                                 y3="1.709982"
                                 z3="0.885727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.308841"
                                 y3="-2.222597"
                                 z3="-0.713617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.244947"
                                 y3="3.024808"
                                 z3="-1.485132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.722396"
                                 y3="1.284807"
                                 z3="0.127069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.692015"
                                 y3="-2.511675"
                                 z3="-1.381546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.468339"
                                 y3="0.96528"
                                 z3="-2.278746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.828107"
                                 y3="-1.801015"
                                 z3="-1.562562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.005561"
                                 y3="-0.029266"
                                 z3="-1.781665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.370578"
                                 y3="-0.786424"
                                 z3="-0.185363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.69774"
                                 y3="3.89205"
                                 z3="0.17783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2108999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N3O3/c1-19-8-4-14(5-9-19)15-6-10-20(11-7-15)13-16-12-17(21(23)24)2-3-18(16)22/h2-12,22H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,17,18,13,14,21,22,10,11,16,7,12,9,8,19,15,5,4,6,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41OO1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;;s4;s4;s9;s9s10;s9s11;s1s8;s8;s12;s12;s6s16;s15;s5s17;s5s18;s19s20;s5;s7;s7;s10;s11;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.398447 0.000000 6.350236 2.287162 0.000000 3.375249 6.918818 5.786224 0.000000 9.453701 12.437650 11.341261 7.137377 0.000000 5.680319 1.284632 1.289981 5.788606 11.515110 0.000000 2.802748 6.163388 5.118237 1.530501 8.667714 5.034009 0.000000 2.399266 4.806216 4.159033 2.528851 9.330475 3.785971 1.514806 0.000000 5.473511 8.817533 7.668899 2.819757 4.317701 7.769758 4.350018 5.103032 0.000000 4.695348 7.174951 5.708958 1.373257 6.561374 5.982724 2.517804 3.418164 2.447462 0.000000 3.100128 7.652616 6.819645 1.375450 6.570047 6.639708 2.508296 3.242151 2.450965 2.387381 0.000000 6.800310 10.004466 8.871411 4.310623 2.826809 9.004790 5.840915 6.548968 1.490897 3.818182 3.823351 0.000000 5.600957 8.135651 6.707009 2.411871 5.195256 6.999929 3.815341 4.628748 1.422363 1.400738 2.790071 2.536840 0.000000 4.324908 8.571615 7.694622 2.410630 5.204094 7.582862 3.807743 4.498995 1.422649 2.784991 1.401440 2.540979 2.432502 0.000000 1.403856 5.010373 4.994579 3.367379 9.762265 4.279080 2.547960 1.425645 5.679525 4.483303 3.547080 7.056724 5.525857 4.784498 0.000000 3.692332 3.636917 2.749618 3.422500 9.875623 2.488836 2.546139 1.409806 5.777836 3.861384 4.346916 7.163323 5.059432 5.447958 2.440802 0.000000 7.319432 11.169124 10.143642 5.194576 2.414982 10.193926 6.693430 7.469880 2.541684 4.938056 4.427960 1.423650 3.771932 3.054539 7.809564 8.250187 0.000000 7.832847 10.193179 8.974117 5.195253 2.414093 9.225394 6.691286 7.278327 2.539306 4.421929 4.943477 1.421787 3.045938 3.773981 7.892671 7.657216 2.429966 0.000000 4.190804 2.374778 2.374894 4.661311 10.759825 1.490309 3.830005 2.432719 6.826983 5.128716 5.390879 8.140352 6.212004 6.437256 2.788918 1.407053 9.222534 8.559919 0.000000 2.474486 4.189052 4.801718 4.648314 10.685944 3.792879 3.853375 2.473244 6.774088 5.635012 4.802985 8.076978 6.622830 5.920078 1.413726 2.836948 8.861688 8.799971 2.427204 0.000000 8.661583 12.313223 11.287960 6.558950 1.376914 11.369488 8.069728 8.812423 3.821800 6.200640 5.814128 2.449666 4.936680 4.428034 9.140783 9.532889 1.399352 2.784242 10.463211 10.138193 0.000000 9.092962 11.453348 10.271891 6.561968 1.374451 10.527903 8.070466 8.655599 3.822688 5.808733 6.210425 2.450910 4.420494 4.944270 9.211955 9.036222 2.785764 1.401798 9.896638 10.086269 2.384659 0.000000 3.744039 2.782538 3.653416 5.186313 11.161968 2.508311 4.361058 2.848206 7.292925 5.910991 5.606258 8.579560 6.927199 6.667519 2.439124 2.464782 9.525541 9.112830 1.411165 1.407475 10.767155 10.411700 0.000000 10.896152 13.798356 12.721487 8.638784 1.501558 12.908530 10.169151 10.818850 5.819156 8.044259 8.049228 4.328275 6.666684 6.670774 11.223767 11.342862 3.781857 3.794483 12.193553 12.112751 2.483078 2.499928 12.579845 0.000000 2.464576 6.903515 6.039606 2.122013 9.044634 5.847049 1.102257 2.169594 4.783072 3.293274 2.641464 6.245798 4.472008 4.004946 2.697144 3.397079 6.900335 7.257930 4.548571 4.073548 8.298362 8.594998 4.838014 10.535219 0.000000 3.831474 6.256005 4.880878 2.125444 9.052009 5.043778 1.101398 2.173097 4.791016 2.578642 3.352793 6.254034 3.967864 4.517581 3.424351 2.690556 7.190486 6.987081 4.069183 4.601162 8.537458 8.372964 4.864002 10.545282 1.795199 0.000000 5.208525 6.838924 5.119045 2.107348 7.355776 5.589359 2.661606 3.497608 3.451944 1.091941 3.354501 4.720173 2.187180 3.875805 4.776681 3.615354 5.899279 5.128386 4.926991 5.850215 7.105520 6.495149 5.917711 8.807684 3.558042 2.284142 0.000000 2.242321 7.653579 7.085351 2.098043 7.385699 6.729998 2.624133 3.149453 3.465519 3.347046 1.094080 4.740695 3.881549 2.204517 3.047038 4.444411 5.157699 5.915932 5.354410 4.302541 6.525385 7.130485 5.322929 8.832860 2.404195 3.634010 4.202773 0.000000 6.632980 8.550284 6.944080 3.382721 5.051462 7.404406 4.660305 5.446857 2.204065 2.142596 3.881552 2.790580 1.093079 3.442661 6.451258 5.669371 4.095541 2.821375 6.802457 7.489184 5.047727 4.106071 7.648701 6.442040 5.384398 4.616616 2.494616 4.971863 0.000000 4.591207 9.250669 8.565899 3.382313 5.065743 8.343922 4.650318 5.232508 2.203187 3.876693 2.142350 2.795390 3.441974 1.093118 5.257604 6.263931 2.832549 4.099443 7.141192 6.312860 4.118779 5.058966 7.189132 6.447748 4.686048 5.456611 4.966643 2.518623 4.380562 0.000000 4.594197 3.933111 2.372349 3.556794 9.831710 2.658178 2.799085 2.198543 5.799295 3.632849 4.707681 7.154234 4.847068 5.713623 3.452549 1.095341 8.332795 7.524783 2.154413 3.930788 9.583654 8.905732 3.437845 11.288402 3.769356 2.528762 3.097236 5.007047 5.278864 6.642820 0.000000 6.875195 11.313660 10.365541 5.054150 3.385267 10.335645 6.470252 7.314753 2.796366 5.052438 4.115829 2.204241 4.099212 2.831638 7.541341 8.250373 1.093012 3.440088 9.246284 8.650900 2.140401 3.877211 9.452060 4.623349 6.505041 7.038570 6.066169 4.681765 4.621704 2.383105 8.418646 0.000000 7.813133 9.487876 8.184605 5.057258 3.383555 8.523396 6.467865 6.948863 2.793884 4.112660 5.058150 2.202868 2.823498 4.099222 7.678904 7.136699 3.440535 1.092991 7.999067 8.513516 3.875648 2.141567 8.664675 4.641156 7.174741 6.668459 4.651158 6.076989 2.372792 4.622818 6.909604 4.379501 0.000000 2.743309 4.851544 5.775803 5.454187 11.181759 4.676265 4.730896 3.466760 7.421100 6.525981 5.385890 8.659584 7.433904 6.439312 2.185408 3.932808 9.324494 9.438834 3.422810 1.095878 10.572326 10.672089 2.170883 12.574522 4.778811 5.553996 6.835108 4.727771 8.348070 6.666311 5.026480 9.045235 9.229855 0.000000 9.248218 13.241818 12.275138 7.356456 2.108316 12.310568 8.835495 9.609954 4.725730 7.108187 6.503404 3.455150 5.900468 5.136959 9.848888 10.415736 2.187871 3.875515 11.344462 10.857497 1.092451 3.351632 11.573559 2.622559 8.959326 9.341989 8.040302 7.105579 6.063486 4.659797 10.514525 2.494457 4.965984 11.220937 0.000000 9.944778 11.790105 10.574558 7.356726 2.108610 10.899538 8.831945 9.347677 4.723270 6.494155 7.115682 3.454016 5.124521 5.905168 9.956736 9.594477 3.876565 2.187496 10.398642 10.761628 3.353483 1.091791 10.973735 2.656385 9.436109 9.071913 7.067762 8.061248 4.641075 6.072907 9.396788 4.967156 2.491829 11.375702 4.213180 0.000000 4.654490 2.446876 3.986709 6.253276 11.977617 2.709492 5.454006 3.941377 8.245890 6.937801 6.624956 9.477140 7.903938 7.629446 3.441843 3.445043 10.423418 9.947006 2.170322 2.188043 11.625318 11.208944 1.093590 13.362815 5.911309 5.929898 6.925201 6.315262 8.590922 8.096086 4.319273 10.375258 9.468426 2.523522 12.429967 11.723809 0.000000 11.453721 13.864594 12.746295 9.078401 2.137750 12.997923 10.599861 11.188840 6.283491 8.363284 8.607155 4.818120 6.968194 7.263104 11.662228 11.587784 4.551973 3.976316 12.397879 12.496561 3.385991 2.575887 12.851911 1.098915 11.060761 10.918550 9.040296 9.448975 6.603812 7.146363 11.469145 5.493630 4.617597 13.002046 3.687783 2.258472 13.600029 0.000000 11.037845 14.095670 13.176812 9.063650 2.137329 13.266948 10.583764 11.152517 6.268998 8.600126 8.340297 4.804874 7.259811 6.942506 11.426479 11.728178 4.100690 4.417967 12.505817 12.254785 2.774518 3.214315 12.778235 1.101687 10.905842 11.055753 9.433598 9.029197 7.158964 6.561659 11.766981 4.822073 5.292505 12.628945 2.648880 3.416862 13.519697 1.794043 0.000000 11.400943 14.550163 13.380021 9.054147 2.137287 13.607035 10.577856 11.351243 6.265400 8.449191 8.478199 4.802896 7.082031 7.114363 11.795287 11.927299 4.108492 4.407965 12.858853 12.765317 2.786048 3.203166 13.276508 1.101832 10.880868 10.904586 9.192026 9.260712 6.829061 6.896639 11.836942 4.823740 5.287989 13.242597 2.665354 3.403241 14.105543 1.794532 1.804081 0.000000 0.990173 6.731967 6.976117 4.343377 10.094768 6.171436 3.770818 3.250679 6.277797 5.666231 3.929600 7.533536 6.515746 5.048205 2.004538 4.433359 7.948785 8.591814 4.695430 2.576484 9.255428 9.804162 3.969440 11.502701 3.342317 4.769782 6.196136 2.968298 7.561054 5.144828 5.406425 7.444460 8.617575 2.431338 9.774418 10.668989 4.719848 12.092700 11.566200 12.021967 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4969569 0.0846863 0.0785281</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= 252 252 252 253 254 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 15931 NPrTT= 82365 LenC2= 12477 LenP2D= 39059.</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= 274 RedAO= T EigKep= 4.49D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41.</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">-1083.61277947436</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47063421777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.142145256584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.74719392874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.723440289037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.67769463146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.930500702728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.88125647509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.796438156372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.97704242375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.095785948656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.99157668587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014534262119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00214360411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010566918248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00304819036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000904586244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00320370150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155511136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00332955203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125850538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00335617524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026623211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00342769602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071520773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00345180011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024104092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00348990536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038105253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00348628903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003616331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00349154165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005252618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00349177222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00349198586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00349202242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00349202617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00349202629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00349202633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00349202636</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">-1084.00349203</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">1.079708274053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.206504431498e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.182604393043e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=720367098.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247148 IEndB=      247148 NGot=   939524096 MDV=   229555299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   229555299 LenY=   229479782</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=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.72335271e+00 1.77338565e+00 8.38368974e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 7 7 7 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007062503 0.036578741 0.001819509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.073216483 0.005624153 -0.072528940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033854657 -0.083893526 0.039914896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007027324 -0.003051690 0.005412886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002518163 -0.000821751 -0.000684274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033575904 0.063775089 0.028405984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005478268 0.008771205 0.021600403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013077775 -0.001273516 -0.007081033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006056139 -0.002236273 -0.001242518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008142771 -0.006603297 0.006498125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007207640 0.014882137 -0.002267343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005797461 0.001011827 0.001851061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018501 -0.013727200 0.002782916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049631 0.012595565 -0.004160768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001183867 -0.010474794 -0.000872143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004026117 -0.009804902 0.004388705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004432892 0.011113310 0.008804038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005485644 -0.011003693 -0.008552663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000391555 0.011373303 -0.000333914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001576497 0.005201365 -0.001004903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009497136 0.006090020 0.004904243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002255310 -0.008448065 -0.008914507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011299529 -0.009080436 -0.010510068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027329103 -0.003526583 -0.006805838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004465005 -0.010435726 -0.008523245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007252191 0.003069979 -0.009230118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002790563 0.009929477 -0.004646375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002644007 -0.013269480 0.005002644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002978333 0.004003586 -0.000298553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003174925 -0.002676393 0.002256978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001864646 0.001207143 -0.001886944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002119176 -0.003610862 -0.003806086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004877026 0.002455659 0.001765851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544127 0.001607518 -0.000483749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006032953 -0.007423430 -0.006935066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001435407 0.008467731 0.008624765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003929749 -0.001132063 0.004347325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007303286 0.004028592 0.005227436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006840244 -0.002967937 0.003440116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007488922 0.002860785 -0.002001246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005169647 -0.009185569 0.005722412</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.083893526</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016476003</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">-1084.02724582492</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02734956741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103742493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02734941130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000156106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02734970116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02734910758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000593575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02735021457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001106991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02735024938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02735024938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02735024947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02735024947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1084.02735025</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">1.079022420903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.163936281859e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.161807260651e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=720367098.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247148 IEndB=      247148 NGot=   939524096 MDV=   229555299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   229555299 LenY=   229479782</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=  37675 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="274">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                     <array dataType="xsd:string" dictRef="x:label" size="274">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="274">-19.018812 -18.959312 -18.957502 -14.375797 -14.369769 -14.363226 -10.242886 -10.241764 -10.235079 -10.231083 -10.229348 -10.226440 -10.207423 -10.207020 -10.202384 -10.201451 -10.193697 -10.192135 -10.187816 -10.150808 -10.144610 -10.129031 -10.121842 -10.121049 -1.269366 -1.208436 -1.199044 -1.193275 -1.115750 -1.069033 -1.026507 -1.005937 -1.000799 -0.992340 -0.955796 -0.931876 -0.912303 -0.891290 -0.889254 -0.871519 -0.861787 -0.830696 -0.825932 -0.779844 -0.773205 -0.757698 -0.749638 -0.730127 -0.723837 -0.718823 -0.708799 -0.696704 -0.695826 -0.692453 -0.682885 -0.675016 -0.671792 -0.653841 -0.651564 -0.641160 -0.628228 -0.627167 -0.623027 -0.614588 -0.610048 -0.607271 -0.605028 -0.600521 -0.595776 -0.592427 -0.576196 -0.572278 -0.567500 -0.542888 -0.533980 -0.529539 -0.526908 -0.515759 -0.506651 -0.447519 -0.423313 -0.420956 -0.412092 -0.395941 -0.391720 -0.340488 -0.338991 -0.331084 -0.297598 -0.263931 -0.229324 -0.226342 -0.196992 -0.190988 -0.179734 -0.171055 -0.161719 -0.150516 -0.146430 -0.140630 -0.136218 -0.128557 -0.123628 -0.117239 -0.115114 -0.103946 -0.101256 -0.093827 -0.089096 -0.079772 -0.076009 -0.073599 -0.073202 -0.067440 -0.056850 -0.052523 -0.046205 -0.039950 -0.032447 -0.026432 -0.021238 -0.017819 -0.010296 -0.002340 -0.001096 -0.000027 0.013652 0.019983 0.025488 0.030912 0.036459 0.042252 0.051119 0.054333 0.056826 0.058930 0.065034 0.066998 0.069608 0.072276 0.078083 0.083712 0.091925 0.096200 0.097920 0.098583 0.105171 0.108250 0.113430 0.118346 0.124264 0.134361 0.140657 0.145797 0.152757 0.156389 0.158074 0.167496 0.169216 0.173881 0.182045 0.188206 0.189307 0.198038 0.204905 0.209942 0.213285 0.219199 0.226622 0.229984 0.238661 0.244248 0.267178 0.284947 0.288707 0.291796 0.302491 0.309710 0.319748 0.330925 0.340943 0.349616 0.353427 0.361816 0.374280 0.375670 0.382163 0.394720 0.409694 0.419809 0.434165 0.442151 0.453223 0.475172 0.486494 0.500342 0.519217 0.526733 0.538850 0.540690 0.558809 0.575923 0.581179 0.588877 0.606958 0.629124 0.639513 0.655451 0.660892 0.666027 0.669779 0.678322 0.691459 0.704054 0.715843 0.729087 0.733676 0.744035 0.749459 0.763664 0.786718 0.792352 0.812177 0.814548 0.826405 0.833323 0.855549 0.864014 0.893775 0.902080 0.921472 0.930630 0.933193 0.944925 0.947188 1.014589 1.016434 1.032033 1.059765 1.106915 1.124479 1.130386 1.167493 1.209935 1.225377 1.244998 1.302656 1.390789 1.538854 1.604375 21.996768 22.080346 22.171418 22.207562 22.234383 22.262824 22.288531 22.316372 22.357723 22.381583 22.388352 22.393820 22.410546 22.428397 22.448405 22.460048 22.496030 22.566621 31.150371 31.174170 31.186132 41.285768 41.310429 41.402748</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="274">29.116797 29.116377 29.116610 22.045965 22.046593 22.045364 15.954925 15.954841 15.954589 15.954444 15.954124 15.954308 15.953169 15.953243 15.953120 15.953097 15.956026 15.956724 15.956364 15.953954 15.954293 15.953257 15.954193 15.954231 2.502251 1.922624 2.030944 2.466289 2.814183 1.587467 1.599533 1.613439 1.697790 1.708565 1.587768 1.674309 1.820571 1.543837 1.667749 1.637390 1.640637 1.546102 1.985818 1.405578 1.340879 1.428936 1.652649 1.665062 1.509385 1.503976 1.356299 1.344339 1.216608 1.360319 1.205946 1.235991 1.671185 1.455959 2.111350 1.516044 1.675293 1.336573 1.170372 1.179284 1.353046 1.508629 1.455197 1.649266 1.262926 2.162719 1.576749 1.471524 1.565675 1.908059 1.204299 1.465812 1.202071 1.615456 1.655080 1.227260 2.410933 1.764961 2.406494 2.589157 1.678107 1.662897 1.574308 1.483936 2.434503 1.565349 1.820035 1.987473 1.588252 1.807088 1.559924 1.597623 1.525884 1.752366 1.452590 1.438492 1.514416 1.768836 1.401510 1.586196 1.520473 1.788912 1.636786 1.429049 1.541174 2.005387 1.496024 1.129548 1.582434 1.543821 1.427168 1.487610 1.385066 1.759712 1.313976 1.477286 1.659659 1.870416 1.902632 1.947803 1.557038 1.140311 1.400794 1.799262 1.495349 1.511061 2.200065 1.276870 1.736438 1.791057 1.694756 1.687283 1.995456 1.897106 1.860854 2.072627 1.968899 1.539777 1.606221 1.806464 1.461700 1.506027 1.517663 1.877156 1.898515 1.817190 1.593285 1.837221 1.723378 1.705460 2.035644 1.778226 2.001943 2.109280 2.286265 1.952220 1.678969 1.930173 1.751803 1.950046 1.917728 1.937124 1.972245 1.842630 1.956200 1.890611 2.110669 2.147434 1.909397 2.105134 2.322532 1.937535 2.156605 2.208683 2.107114 2.257181 2.590426 2.844720 2.436738 2.198525 2.310024 2.232705 2.375793 1.979567 2.896204 2.348043 2.385647 2.217341 1.980493 2.404016 2.063161 2.471516 2.565322 2.317486 2.220387 2.193328 2.366001 2.640068 2.534846 2.317965 2.823433 2.923680 2.510431 2.996810 2.675284 2.752495 2.492128 2.880739 2.801732 2.736063 2.707155 2.786938 2.546286 2.873178 2.985530 2.905206 2.904846 2.913214 2.887500 2.636185 2.587700 2.753703 2.916027 2.980093 2.880473 2.642270 2.712576 2.895613 2.688741 2.829234 2.694892 2.881583 2.604575 3.063692 2.944306 2.765435 2.719417 2.807746 2.964392 4.012747 3.490938 2.910437 3.583120 4.840669 5.098593 5.361259 57.408766 57.407265 57.399449 57.405518 57.404080 57.407743 57.394305 57.409577 57.404413 57.402928 57.399898 57.399748 57.398989 57.390368 57.395858 57.378678 57.397002 57.384796 80.071690 80.071021 80.067325 105.850919 105.845415 105.837980</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.079022420903D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6130.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 11:31:06 2017</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N N N C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.470090 -0.133080 -0.168127 -0.045293 -0.042920 0.042000 -0.601444 0.423611 0.334571 -0.114296 -0.099934 0.334786 -0.298143 -0.308194 0.180145 -0.507362 -0.275896 -0.274011 0.358003 -0.335159 -0.109875 -0.133458 -0.333412 -0.606246 0.316006 0.275826 0.304614 0.350791 0.289468 0.287570 0.287377 0.292639 0.293273 0.267324 0.312866 0.310548 0.311563 0.274450 0.300105 0.301471 0.407930</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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="274">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="274">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="274">1.13224 0.85953 0.93925 0.90508 1.20701 0.99555 1.26805 0.46360 0.21969 0.48725 1.13280 0.85875 0.99772 0.93256 0.97326 1.36000 0.94094 0.27521 0.43082 0.25133 1.13278 0.85879 0.99423 0.93039 1.16548 0.99833 1.11713 0.38879 0.24438 0.35386 1.15937 0.83085 0.85463 0.67893 1.01735 1.00927 1.01294 0.13097 0.00736 0.34409 1.15932 0.83095 0.85139 0.67232 1.02042 1.01182 1.02030 0.09870 0.08698 0.30406 1.15965 0.83048 0.89405 0.64210 0.96948 0.98149 0.96270 0.21077 0.14497 0.17720 1.17433 0.81407 0.73473 0.77070 0.70610 1.01083 0.92170 0.01781 0.32585 0.11578 1.17428 0.81403 0.74623 0.37066 0.85903 0.90993 0.85471 0.07583 -0.23537 -0.00957 1.17440 0.81384 0.76231 0.44921 0.89358 0.92840 0.76295 -0.10351 -0.22484 0.16850 1.17442 0.81408 0.77500 0.48751 0.93670 0.86310 0.77970 0.06776 0.06809 0.16262 1.17443 0.81401 0.77710 0.50931 0.91254 0.91762 0.74408 0.01935 0.11675 0.14155 1.17442 0.81383 0.76404 0.45110 0.90853 0.89907 0.77222 -0.13061 -0.15015 0.12119 1.17435 0.81396 0.75392 0.60292 0.89759 0.95779 0.76821 0.02537 0.13629 0.16879 1.17435 0.81395 0.75318 0.60724 0.91069 0.93979 0.77302 0.05561 0.08145 0.19737 1.17447 0.81385 0.77548 0.36356 0.83016 0.81696 0.87364 0.10226 0.01487 0.06670 1.17437 0.81394 0.75354 0.59645 0.81894 0.94968 0.85042 0.18012 0.19078 0.18046 1.17436 0.81396 0.75526 0.59390 0.90056 0.92769 0.79423 -0.02428 0.15242 0.18887 1.17436 0.81397 0.75564 0.59155 0.92676 0.91224 0.78359 0.07041 0.09980 0.14822 1.17438 0.81396 0.76687 0.36877 0.85320 0.83923 0.88591 0.04498 -0.12899 -0.02217 1.17432 0.81411 0.74735 0.56166 0.84136 0.94753 0.84734 0.12091 0.15495 0.10686 1.17442 0.81409 0.77408 0.49523 0.97407 0.84035 0.76185 0.08433 0.07678 0.13642 1.17444 0.81408 0.77565 0.48946 0.89088 0.88473 0.79656 0.05825 0.10709 0.16055 1.17442 0.81400 0.76098 0.58802 0.84048 0.89505 0.86457 0.16642 0.07403 0.15562 1.17426 0.81432 0.74300 0.73370 0.71709 0.99922 0.97418 0.04160 0.18777 0.18660 0.50347 0.18694 0.50826 0.21864 0.50494 0.19043 0.49617 0.15306 0.50595 0.21032 0.50641 0.21195 0.50354 0.20200 0.50542 0.20839 0.50532 0.20779 0.50659 0.22724 0.50377 0.18401 0.50392 0.18806 0.50031 0.18197 0.50487 0.22819 0.50129 0.20038 0.50101 0.19888 0.46818 0.12563</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N N N C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.477259 -0.153394 -0.184160 -0.045756 -0.056259 0.027106 -0.591895 0.440257 0.375154 -0.128983 -0.126748 0.376355 -0.299178 -0.306648 0.168063 -0.508701 -0.276971 -0.276538 0.403859 -0.316390 -0.131618 -0.151677 -0.333597 -0.571738 0.309596 0.273098 0.304626 0.350768 0.283734 0.281646 0.294465 0.286184 0.286893 0.266171 0.312227 0.308016 0.317726 0.266940 0.298332 0.300101 0.406189</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.88694579e+00 1.73507244e+00 8.62341718e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">25.1301 4.4101 2.1919</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">25.6081</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">74.0165 -96.9558 -121.9219</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-44.8353 -23.4425 -2.4326</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">122.3036 -48.6687 -73.6348 -44.8353 -23.4425 -2.4326</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1313.5605 79.2257 30.7897 45.1132 34.5039 -122.4904 12.5604 -2.6308 3.7295 79.3279</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4793.7994 -1304.6716 -1012.3069 -1058.2442 -1453.1840 -193.9207 -207.6603 -359.9879 -201.7552 -2178.2960 -2349.0244 -423.1352 -47.2712 -154.4828 -14.5111</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">-1084.0273502</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.309E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.732E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">90.9297206,-36.1840206,-54.7457,-33.3339351,-17.4289476,-1.808562</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H17N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">9.9045745 1.6625238 1.0967138</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="2" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.35345952"
                        y3="3.0220269"
                        z3="0.50182776">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009510 -0.000011660 -0.000003768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011453 0.000001804 0.000003859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010940 -0.000001117 0.000002649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000052828 0.000011008 -0.000011036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000039301 0.000004048 0.000008338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004064 0.000049535 0.000018635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000060954 0.000007284 -0.000011317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016525 -0.000023709 0.000023143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001111 0.000005426 0.000016394</array>
                     </property>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N3O3/c1-19-8-4-14(5-9-19)15-6-10-20(11-7-15)13-16-12-17(21(23)24)2-3-18(16)22/h2-12,22H,13H2,1H3">
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
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                  <scalar dataType="xsd:string">1-Nov-2017</scalar>
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               <parameter dictRef="cc:program">
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               <parameter dictRef="cc:program.date">
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               <parameter dictRef="cc:version">
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               <parameter dictRef="cc:frameworkgroup">
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               </parameter>
               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
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               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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            </parameterList>
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                  <atom elementType="H"
                        id="a36"
                        x3="5.69202"
                        y3="-2.51168"
                        z3="-1.38155"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.46834"
                        y3="0.96528"
                        z3="-2.27875"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.82811"
                        y3="-1.80102"
                        z3="-1.56256"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.00556"
                        y3="-0.02927"
                        z3="-1.78167"/>
                  <atom elementType="H"
                        id="a40"
                        x3="8.37058"
                        y3="-0.78642"
                        z3="-0.18536"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.69774"
                        y3="3.89205"
                        z3="0.17783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <formula concise="C 18 H 17 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2108999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N3O3/c1-19-8-4-14(5-9-19)15-6-10-20(11-7-15)13-16-12-17(21(23)24)2-3-18(16)22/h2-12,22H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,17,18,13,14,21,22,10,11,16,7,12,9,8,19,15,5,4,6,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41OO1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;;s4;s4;s9;s9s10;s9s11;s1s8;s8;s12;s12;s6s16;s15;s5s17;s5s18;s19s20;s5;s7;s7;s10;s11;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;s1;/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-29221.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=000195686-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000195686</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 14 14 14 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 2 2 2 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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">0.000086 0.000032 0.078690 0.026721</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.929681e-05</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">1839.0792299872</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">644</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">274</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.35346"
                                 y3="3.022027"
                                 z3="0.501828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.011908"
                                 y3="-1.420402"
                                 z3="-2.294724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.863248"
                                 y3="-2.672291"
                                 z3="-0.763559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.462509"
                                 y3="0.382437"
                                 z3="1.423337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.291299"
                                 y3="-0.625809"
                                 z3="-0.653119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.165597"
                                 y3="-1.557574"
                                 z3="-1.338053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.91747"
                                 y3="0.601004"
                                 z3="1.844943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.853901"
                                 y3="0.680664"
                                 z3="0.656924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.201431"
                                 y3="-0.011945"
                                 z3="0.587323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.082282"
                                 y3="-0.877781"
                                 z3="1.45312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.277693"
                                 y3="1.454523"
                                 z3="0.982204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.613248"
                                 y3="-0.22197"
                                 z3="0.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.402215"
                                 y3="-1.098257"
                                 z3="1.039316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.60418"
                                 y3="1.279079"
                                 z3="0.56545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.104501"
                                 y3="1.934991"
                                 z3="0.027379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.546011"
                                 y3="-0.459344"
                                 z3="0.199847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.610063"
                                 y3="0.77102"
                                 z3="0.373745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.019273"
                                 y3="-1.424162"
                                 z3="-0.484669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.462558"
                                 y3="-0.333443"
                                 z3="-0.860289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.047033"
                                 y3="2.052608"
                                 z3="-1.019723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.930475"
                                 y3="0.549548"
                                 z3="-0.033254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.352227"
                                 y3="-1.603504"
                                 z3="-0.879772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.734306"
                                 y3="0.909854"
                                 z3="-1.470004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.719299"
                                 y3="-0.823031"
                                 z3="-1.073354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.933631"
                                 y3="1.538434"
                                 z3="2.424542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.181816"
                                 y3="-0.237554"
                                 z3="2.508282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.555079"
                                 y3="-1.68534"
                                 z3="1.819118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.243158"
                                 y3="2.416356"
                                 z3="0.957672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.79896"
                                 y3="-2.114081"
                                 z3="1.113574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.145508"
                                 y3="2.156653"
                                 z3="0.202498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.41769"
                                 y3="-1.444357"
                                 z3="0.661426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.384453"
                                 y3="1.709982"
                                 z3="0.885727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.308841"
                                 y3="-2.222597"
                                 z3="-0.713617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.244947"
                                 y3="3.024808"
                                 z3="-1.485132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.722396"
                                 y3="1.284807"
                                 z3="0.127069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.692015"
                                 y3="-2.511675"
                                 z3="-1.381546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.468339"
                                 y3="0.96528"
                                 z3="-2.278746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.828107"
                                 y3="-1.801015"
                                 z3="-1.562562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.005561"
                                 y3="-0.029266"
                                 z3="-1.781665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.370578"
                                 y3="-0.786424"
                                 z3="-0.185363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.69774"
                                 y3="3.89205"
                                 z3="0.17783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2108999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N3O3/c1-19-8-4-14(5-9-19)15-6-10-20(11-7-15)13-16-12-17(21(23)24)2-3-18(16)22/h2-12,22H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,17,18,13,14,21,22,10,11,16,7,12,9,8,19,15,5,4,6,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41OO1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;;s4;s4;s9;s9s10;s9s11;s1s8;s8;s12;s12;s6s16;s15;s5s17;s5s18;s19s20;s5;s7;s7;s10;s11;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.398447 0.000000 6.350236 2.287162 0.000000 3.375250 6.918817 5.786223 0.000000 9.453701 12.437650 11.341261 7.137377 0.000000 5.680319 1.284631 1.289981 5.788606 11.515111 0.000000 2.802748 6.163388 5.118237 1.530501 8.667714 5.034009 0.000000 2.399266 4.806216 4.159033 2.528850 9.330475 3.785972 1.514806 0.000000 5.473511 8.817533 7.668899 2.819758 4.317701 7.769758 4.350018 5.103032 0.000000 4.695349 7.174951 5.708958 1.373257 6.561374 5.982725 2.517804 3.418165 2.447462 0.000000 3.100128 7.652616 6.819645 1.375451 6.570047 6.639708 2.508297 3.242151 2.450965 2.387381 0.000000 6.800311 10.004466 8.871411 4.310623 2.826809 9.004790 5.840915 6.548968 1.490897 3.818182 3.823351 0.000000 5.600958 8.135651 6.707009 2.411871 5.195256 6.999929 3.815342 4.628748 1.422363 1.400738 2.790071 2.536840 0.000000 4.324908 8.571615 7.694622 2.410631 5.204094 7.582863 3.807743 4.498995 1.422649 2.784991 1.401439 2.540980 2.432502 0.000000 1.403856 5.010373 4.994579 3.367379 9.762266 4.279081 2.547961 1.425645 5.679526 4.483303 3.547080 7.056724 5.525857 4.784498 0.000000 3.692332 3.636917 2.749618 3.422500 9.875623 2.488836 2.546139 1.409806 5.777836 3.861385 4.346916 7.163323 5.059433 5.447958 2.440802 0.000000 7.319432 11.169124 10.143642 5.194577 2.414981 10.193926 6.693431 7.469880 2.541684 4.938056 4.427960 1.423649 3.771932 3.054539 7.809564 8.250187 0.000000 7.832847 10.193179 8.974118 5.195253 2.414093 9.225394 6.691286 7.278327 2.539306 4.421929 4.943477 1.421786 3.045938 3.773981 7.892671 7.657216 2.429965 0.000000 4.190804 2.374778 2.374893 4.661311 10.759825 1.490308 3.830006 2.432720 6.826983 5.128717 5.390880 8.140352 6.212005 6.437256 2.788918 1.407053 9.222534 8.559919 0.000000 2.474486 4.189052 4.801718 4.648314 10.685945 3.792879 3.853376 2.473245 6.774089 5.635013 4.802986 8.076978 6.622831 5.920078 1.413727 2.836949 8.861689 8.799972 2.427204 0.000000 8.661584 12.313223 11.287960 6.558950 1.376913 11.369489 8.069728 8.812423 3.821801 6.200640 5.814128 2.449666 4.936680 4.428035 9.140783 9.532890 1.399352 2.784241 10.463212 10.138194 0.000000 9.092963 11.453348 10.271891 6.561968 1.374451 10.527904 8.070466 8.655599 3.822688 5.808733 6.210425 2.450910 4.420494 4.944270 9.211955 9.036223 2.785763 1.401798 9.896638 10.086269 2.384659 0.000000 3.744038 2.782539 3.653417 5.186313 11.161968 2.508311 4.361058 2.848205 7.292925 5.910991 5.606257 8.579560 6.927199 6.667519 2.439124 2.464782 9.525540 9.112829 1.411165 1.407474 10.767155 10.411700 0.000000 10.896153 13.798357 12.721487 8.638785 1.501559 12.908531 10.169152 10.818850 5.819156 8.044259 8.049228 4.328275 6.666684 6.670774 11.223767 11.342862 3.781857 3.794483 12.193553 12.112751 2.483077 2.499928 12.579845 0.000000 2.464576 6.903515 6.039607 2.122013 9.044635 5.847050 1.102257 2.169594 4.783073 3.293275 2.641464 6.245798 4.472008 4.004946 2.697144 3.397080 6.900335 7.257930 4.548572 4.073549 8.298362 8.594998 4.838014 10.535220 0.000000 3.831473 6.256005 4.880878 2.125444 9.052010 5.043778 1.101398 2.173097 4.791016 2.578643 3.352793 6.254035 3.967865 4.517581 3.424351 2.690556 7.190486 6.987081 4.069183 4.601162 8.537459 8.372964 4.864001 10.545282 1.795200 0.000000 5.208525 6.838923 5.119044 2.107348 7.355777 5.589359 2.661606 3.497607 3.451944 1.091941 3.354501 4.720173 2.187180 3.875805 4.776681 3.615353 5.899280 5.128386 4.926991 5.850215 7.105520 6.495150 5.917710 8.807684 3.558042 2.284142 0.000000 2.242321 7.653579 7.085351 2.098043 7.385699 6.729998 2.624133 3.149453 3.465519 3.347046 1.094080 4.740695 3.881549 2.204517 3.047038 4.444411 5.157699 5.915931 5.354411 4.302542 6.525385 7.130484 5.322929 8.832860 2.404195 3.634009 4.202772 0.000000 6.632981 8.550283 6.944080 3.382720 5.051462 7.404406 4.660305 5.446856 2.204064 2.142595 3.881552 2.790579 1.093078 3.442661 6.451258 5.669371 4.095541 2.821375 6.802457 7.489185 5.047727 4.106072 7.648701 6.442040 5.384398 4.616616 2.494616 4.971862 0.000000 4.591207 9.250669 8.565899 3.382313 5.065744 8.343922 4.650318 5.232508 2.203187 3.876693 2.142349 2.795390 3.441974 1.093118 5.257604 6.263931 2.832549 4.099443 7.141193 6.312861 4.118779 5.058966 7.189131 6.447749 4.686048 5.456611 4.966643 2.518622 4.380562 0.000000 4.594197 3.933111 2.372349 3.556793 9.831710 2.658179 2.799085 2.198543 5.799294 3.632849 4.707681 7.154234 4.847068 5.713623 3.452549 1.095341 8.332795 7.524783 2.154413 3.930789 9.583654 8.905732 3.437845 11.288403 3.769357 2.528762 3.097235 5.007047 5.278864 6.642820 0.000000 6.875195 11.313660 10.365541 5.054151 3.385266 10.335646 6.470252 7.314753 2.796366 5.052438 4.115829 2.204240 4.099212 2.831638 7.541341 8.250374 1.093012 3.440087 9.246284 8.650901 2.140401 3.877211 9.452060 4.623348 6.505042 7.038570 6.066169 4.681765 4.621704 2.383105 8.418646 0.000000 7.813133 9.487875 8.184605 5.057258 3.383555 8.523396 6.467865 6.948863 2.793883 4.112659 5.058150 2.202867 2.823497 4.099221 7.678904 7.136699 3.440534 1.092991 7.999066 8.513516 3.875648 2.141567 8.664675 4.641157 7.174741 6.668459 4.651158 6.076988 2.372792 4.622817 6.909603 4.379500 0.000000 2.743308 4.851544 5.775803 5.454187 11.181759 4.676265 4.730896 3.466760 7.421100 6.525982 5.385890 8.659585 7.433905 6.439312 2.185408 3.932808 9.324494 9.438834 3.422811 1.095878 10.572326 10.672089 2.170883 12.574522 4.778812 5.553996 6.835107 4.727771 8.348070 6.666311 5.026480 9.045235 9.229854 0.000000 9.248218 13.241818 12.275137 7.356456 2.108315 12.310568 8.835494 9.609953 4.725730 7.108186 6.503403 3.455149 5.900467 5.136959 9.848887 10.415735 2.187870 3.875514 11.344461 10.857497 1.092451 3.351631 11.573558 2.622558 8.959325 9.341989 8.040301 7.105579 6.063485 4.659797 10.514524 2.494456 4.965984 11.220936 0.000000 9.944779 11.790105 10.574558 7.356726 2.108610 10.899538 8.831946 9.347677 4.723269 6.494155 7.115682 3.454015 5.124520 5.905168 9.956737 9.594477 3.876565 2.187496 10.398642 10.761629 3.353482 1.091791 10.973735 2.656385 9.436110 9.071913 7.067762 8.061247 4.641076 6.072907 9.396788 4.967155 2.491829 11.375702 4.213179 0.000000 4.654489 2.446876 3.986709 6.253276 11.977617 2.709492 5.454006 3.941377 8.245889 6.937802 6.624956 9.477140 7.903938 7.629446 3.441843 3.445043 10.423417 9.947006 2.170322 2.188043 11.625318 11.208944 1.093590 13.362815 5.911310 5.929897 6.925200 6.315262 8.590922 8.096086 4.319273 10.375258 9.468425 2.523523 12.429966 11.723808 0.000000 11.453722 13.864593 12.746294 9.078401 2.137750 12.997923 10.599861 11.188840 6.283491 8.363283 8.607155 4.818120 6.968194 7.263104 11.662228 11.587784 4.551973 3.976316 12.397879 12.496561 3.385991 2.575887 12.851910 1.098916 11.060762 10.918550 9.040296 9.448974 6.603812 7.146363 11.469145 5.493630 4.617597 13.002046 3.687784 2.258471 13.600029 0.000000 11.037846 14.095670 13.176812 9.063650 2.137329 13.266948 10.583764 11.152517 6.268997 8.600126 8.340296 4.804873 7.259811 6.942506 11.426479 11.728179 4.100690 4.417966 12.505817 12.254786 2.774518 3.214314 12.778235 1.101687 10.905842 11.055753 9.433598 9.029197 7.158964 6.561659 11.766981 4.822073 5.292505 12.628945 2.648880 3.416862 13.519696 1.794043 0.000000 11.400944 14.550163 13.380021 9.054147 2.137287 13.607035 10.577856 11.351243 6.265400 8.449191 8.478198 4.802895 7.082031 7.114363 11.795287 11.927299 4.108492 4.407964 12.858853 12.765317 2.786048 3.203165 13.276507 1.101831 10.880868 10.904586 9.192026 9.260711 6.829061 6.896639 11.836942 4.823740 5.287989 13.242596 2.665355 3.403240 14.105543 1.794532 1.804080 0.000000 0.990173 6.731967 6.976117 4.343378 10.094768 6.171436 3.770818 3.250680 6.277797 5.666231 3.929600 7.533537 6.515747 5.048206 2.004537 4.433360 7.948786 8.591815 4.695430 2.576484 9.255429 9.804163 3.969440 11.502702 3.342317 4.769781 6.196136 2.968299 7.561054 5.144829 5.406425 7.444461 8.617575 2.431337 9.774418 10.668989 4.719848 12.092701 11.566200 12.021967 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H17N3O3(2+)</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="2"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.433915"
                                 y3="-2.930617"
                                 z3="-0.582488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.035292"
                                 y3="2.328739"
                                 z3="-1.138703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.7797"
                                 y3="2.827929"
                                 z3="0.706672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.410348"
                                 y3="-0.92889"
                                 z3="1.231506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.286391"
                                 y3="0.72016"
                                 z3="-0.606014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.14633"
                                 y3="2.04946"
                                 z3="-0.25438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.854109"
                                 y3="-1.274906"
                                 z3="1.60334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.84031"
                                 y3="-0.847284"
                                 z3="0.536013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.23027"
                                 y3="-0.274544"
                                 z3="0.489883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.181649"
                                 y3="0.200149"
                                 z3="1.742038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.270991"
                                 y3="-1.740922"
                                 z3="0.355009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.630269"
                                 y3="0.068098"
                                 z3="0.108606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.490975"
                                 y3="0.54708"
                                 z3="1.385146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.585068"
                                 y3="-1.434021"
                                 z3="-0.023205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.162691"
                                 y3="-1.731697"
                                 z3="-0.534664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.50757"
                                 y3="0.391899"
                                 z3="0.618123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.59749"
                                 y3="-0.944354"
                                 z3="-0.148691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.054308"
                                 y3="1.420029"
                                 z3="-0.009493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.470443"
                                 y3="0.724848"
                                 z3="-0.352351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.150673"
                                 y3="-1.396042"
                                 z3="-1.488525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.907608"
                                 y3="-0.599295"
                                 z3="-0.498995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.375866"
                                 y3="1.721556"
                                 z3="-0.366709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.812725"
                                 y3="-0.157204"
                                 z3="-1.399353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.702495"
                                 y3="1.046597"
                                 z3="-0.983859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.881546"
                                 y3="-2.366713"
                                 z3="1.752257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.05997"
                                 y3="-0.774921"
                                 z3="2.562878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.409883"
                                 y3="0.799474"
                                 z3="2.437188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.285803"
                                 y3="-2.600073"
                                 z3="-0.030802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.927876"
                                 y3="1.437429"
                                 z3="1.844729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.078236"
                                 y3="-2.096843"
                                 z3="-0.738997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.324107"
                                 y3="1.100976"
                                 z3="1.432569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.35812"
                                 y3="-2.006363"
                                 z3="-0.051151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.365324"
                                 y3="2.254704"
                                 z3="0.142981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.403302"
                                 y3="-2.090648"
                                 z3="-2.297629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.677519"
                                 y3="-1.349743"
                                 z3="-0.692675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.728512"
                                 y3="2.749304"
                                 z3="-0.473402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.580537"
                                 y3="0.134486"
                                 z3="-2.121379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.827614"
                                 y3="2.13699"
                                 z3="-1.038677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.930076"
                                 y3="0.605454"
                                 z3="-1.967379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.387475"
                                 y3="0.640026"
                                 z3="-0.222588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.823152"
                                 y3="-3.586998"
                                 z3="-1.213441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 17 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2108999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17N3O3/c1-19-8-4-14(5-9-19)15-6-10-20(11-7-15)13-16-12-17(21(23)24)2-3-18(16)22/h2-12,22H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,17,18,13,14,21,22,10,11,16,7,12,9,8,19,15,5,4,6,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:41OO1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s7;;s4;s4;s9;s9s10;s9s11;s1s8;s8;s12;s12;s6s16;s15;s5s17;s5s18;s19s20;s5;s7;s7;s10;s11;s13;s14;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4969569 0.0846863 0.0785281</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= 15931 NPrTT= 82365 LenC2= 12477 LenP2D= 39059.</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= 274 RedAO= T EigKep= 4.49D-04 NBF= 274</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274</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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41.</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">-1083.62183237518</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.47966812170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.142164253476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1081.80173759935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.677930522352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.68346790774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.881730308390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1082.95974058845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.723727319290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.00669297816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.046952389713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.01842188397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011728905808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02468989935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006268015384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02556521801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000875318660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02674445473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001179236724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02692394215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179487418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02714585187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221909714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02730286808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157016212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02733179822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028930137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02733368084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001882621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02733524265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001561812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02728519143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050051217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02728561600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000424566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02728542637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000189630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02728567042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000244051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02728567344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02728567659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02728567678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02728567681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.02728567679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1084.02728568</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.079022799273e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.163936755931e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.161807440994e+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=720367550.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      247600 IEndB=      247600 NGot=   939524096 MDV=   229554847</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   229554847 LenY=   229479330</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=  37675 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523408 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=720132263.</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= 37675 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.96D+04 1.92D+02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.86D+03 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 5.07D+00 2.38D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.73D-03 7.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.09D-06 1.09D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 7.01D-11 1.02D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 8.22D-15 1.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 604 with 126 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 324.03 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">590.661 40.503 227.873 -17.717 19.290 153.552</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1370.564 210.667 550.393 -124.879 59.912 351.020</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">PT4048.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 11:48:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-19.01881 -18.95931 -18.95750 -14.37580 -14.36977 -14.36323 -10.24289 -10.24177 -10.23508 -10.23109 -10.22933 -10.22643 -10.20743 -10.20703 -10.20239 -10.20144 -10.19369 -10.19213 -10.18781 -10.15081 -10.14459 -10.12902 -10.12183 -10.12104 -1.26936 -1.20844 -1.19904 -1.19327 -1.11575 -1.06903 -1.02651 -1.00592 -1.00080 -0.99234 -0.95579 -0.93188 -0.91230 -0.89129 -0.88925 -0.87152 -0.86179 -0.83070 -0.82593 -0.77984 -0.77320 -0.75770 -0.74964 -0.73013 -0.72384 -0.71882 -0.70879 -0.69671 -0.69583 -0.69245 -0.68289 -0.67502 -0.67179 -0.65384 -0.65156 -0.64116 -0.62822 -0.62717 -0.62303 -0.61459 -0.61005 -0.60727 -0.60503 -0.60052 -0.59578 -0.59242 -0.57619 -0.57228 -0.56750 -0.54289 -0.53398 -0.52954 -0.52691 -0.51576 -0.50665 -0.44751 -0.42331 -0.42095 -0.41209 -0.39594</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="190">-0.39172 -0.34049 -0.33899 -0.33108 -0.29759 -0.26392 -0.22932 -0.22634 -0.19700 -0.19099 -0.17973 -0.17105 -0.16172 -0.15051 -0.14643 -0.14064 -0.13622 -0.12855 -0.12364 -0.11723 -0.11511 -0.10394 -0.10126 -0.09381 -0.08909 -0.07979 -0.07604 -0.07362 -0.07320 -0.06744 -0.05683 -0.05251 -0.04621 -0.03995 -0.03244 -0.02649 -0.02123 -0.01782 -0.01029 -0.00233 -0.00107 -0.00001 0.01364 0.02000 0.02550 0.03094 0.03646 0.04226 0.05111 0.05435 0.05684 0.05895 0.06502 0.06700 0.06962 0.07228 0.07809 0.08367 0.09194 0.09620 0.09792 0.09861 0.10514 0.10825 0.11345 0.11836 0.12425 0.13437 0.14067 0.14581 0.15277 0.15638 0.15809 0.16750 0.16922 0.17390 0.18202 0.18822 0.18933 0.19808 0.20492 0.20994 0.21328 0.21920 0.22663 0.22998 0.23866 0.24425 0.26715 0.28496 0.28870 0.29178 0.30246 0.30970 0.31976 0.33093 0.34096 0.34963 0.35344 0.36180 0.37425 0.37568 0.38216 0.39478 0.40969 0.41976 0.43415 0.44215 0.45320 0.47515 0.48649 0.50034 0.51921 0.52674 0.53887 0.54070 0.55883 0.57593 0.58118 0.58888 0.60695 0.62913 0.63953 0.65545 0.66089 0.66603 0.66978 0.67832 0.69144 0.70408 0.71584 0.72908 0.73369 0.74403 0.74945 0.76367 0.78673 0.79235 0.81217 0.81450 0.82641 0.83335 0.85555 0.86404 0.89377 0.90206 0.92145 0.93059 0.93320 0.94491 0.94719 1.01461 1.01643 1.03201 1.05977 1.10690 1.12447 1.13037 1.16748 1.20993 1.22537 1.24499 1.30268 1.39080 1.53885 1.60438 21.99677 22.08036 22.17142 22.20756 22.23439 22.26282 22.28854 22.31638 22.35773 22.38158 22.38836 22.39382 22.41055 22.42840 22.44841 22.46005 22.49604 22.56663 31.15037 31.17417 31.18613 41.28577 41.31043 41.40275</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N N N C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.477316 -0.153394 -0.184169 -0.045873 -0.056146 0.027110 -0.591982 0.440395 0.375343 -0.129003 -0.126535 0.376192 -0.299345 -0.306654 0.168120 -0.508734 -0.276876 -0.276478 0.403747 -0.316251 -0.131685 -0.151830 -0.333629 -0.571742 0.309585 0.273118 0.304674 0.350694 0.283720 0.281619 0.294473 0.286207 0.286903 0.266152 0.312229 0.308046 0.317721 0.266941 0.298338 0.300104 0.406210</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O N N N C 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="24">-0.071107 -0.153394 -0.184169 -0.045873 -0.056146 0.027110 -0.009280 0.440395 0.375343 0.175671 0.224159 0.376192 -0.015625 -0.025035 0.168120 -0.214260 0.009332 0.010425 0.403747 -0.050099 0.180543 0.156216 -0.015908 0.293641</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.87234694e+00 -2.13745459e+00 -1.91524566e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.90660583e+02 4.05034201e+01 2.27873213e+02 -1.77168408e+01 1.92899837e+01 1.53552019e+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">-12.3763 -5.1174 -2.2524 -0.0008 -0.0006 -0.0001 9.9242 18.1588 34.0083</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">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|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">8.6632 18.1191 33.9700 37.3609 53.7163 62.2453 75.1367 82.3607 119.9022 143.5377 171.2971 178.1827 229.7150 246.7559 279.6580 319.5398 337.4304 346.8740 350.0038 393.7773 397.6605 402.0023 413.8386 441.7157 451.3592 455.4482 504.8884 516.7006 527.7144 550.6037 559.7614 608.6885 616.0308 653.0014 654.9943 666.1038 698.0253 722.3477 730.5771 743.0747 750.1971 765.4903 789.5316 811.7936 841.6869 846.0158 864.8920 866.8368 881.8904 911.2588 943.8673 955.8879 978.0103 980.1448 985.9469 992.3980 996.2166 1022.6299 1043.9014 1045.1780 1061.3254 1070.6238 1101.3968 1106.6432 1122.3494 1123.3490 1160.0495 1162.0702 1165.0067 1192.3612 1201.0067 1216.9151 1232.4864 1241.0078 1254.6984 1290.3980 1299.2271 1307.2077 1335.2434 1346.5005 1353.5154 1367.5521 1375.0796 1411.3350 1430.0587 1433.5643 1439.0887 1453.8740 1458.3985 1464.6515 1474.5240 1485.9835 1497.3405 1523.7832 1538.2132 1556.9863 1600.7355 1614.2345 1629.4565 1635.3976 3025.3251 3051.7769 3122.2217 3130.6296 3147.6676 3155.1215 3155.1595 3165.3602 3178.4072 3180.1646 3182.6781 3185.4743 3185.5345 3199.3344 3201.8477 3206.5170 3579.2545</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.3555 6.6880 1.3076 2.6955 8.4811 4.0801 5.5858 4.6822 7.0067 5.0544 5.9352 5.3762 4.9497 5.9084 5.8567 5.0794 5.2145 4.1711 6.0794 2.5247 2.7036 2.7131 4.2158 2.9354 3.1742 1.2907 3.8436 3.8224 5.2120 5.1360 3.0164 4.5638 8.0846 6.0916 5.4423 6.6803 5.5223 3.8171 5.3246 3.9117 5.8057 5.4076 3.8748 5.0626 1.4447 1.5131 1.2669 1.3049 1.5988 4.6160 1.5001 1.7889 1.3863 1.3977 1.3976 1.3518 1.4073 6.1685 2.5728 3.0037 1.5570 2.0379 2.5928 3.0290 1.3916 1.5818 1.3238 1.2676 4.2018 5.1561 1.5454 2.0357 1.2053 1.2224 2.4321 1.4197 2.6400 1.7221 1.9059 1.2730 2.1323 2.4442 9.5430 6.9765 1.1983 3.8430 2.1922 1.6138 1.2769 1.0391 1.4088 2.4783 1.7974 2.2681 4.8330 6.5335 6.6808 7.4804 5.1697 5.2693 1.0336 1.0598 1.1079 1.1047 1.0919 1.1040 1.0930 1.0949 1.0922 1.0921 1.0924 1.0967 1.0960 1.0988 1.0996 1.1008 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0002 0.0013 0.0009 0.0022 0.0144 0.0093 0.0186 0.0187 0.0593 0.0614 0.1026 0.1006 0.1539 0.2120 0.2699 0.3056 0.3498 0.2957 0.4388 0.2307 0.2519 0.2583 0.4254 0.3374 0.3810 0.1577 0.5773 0.6013 0.8552 0.9174 0.5569 0.9962 1.8076 1.5304 1.3757 1.7463 1.5853 1.1735 1.6744 1.2726 1.9251 1.8670 1.4231 1.9657 0.6030 0.6381 0.5584 0.5777 0.7326 2.2584 0.7874 0.9630 0.7813 0.7911 0.8005 0.7844 0.8229 3.8007 1.6519 1.9333 1.0333 1.3763 1.8532 2.1856 1.0328 1.1761 1.0496 1.0086 3.3600 4.3190 1.3134 1.7761 1.0788 1.1092 2.2559 1.3928 2.6256 1.7338 2.0021 1.3599 2.3015 2.6933 10.6314 8.1874 1.4439 4.6533 2.6749 2.0098 1.6001 1.3134 1.8048 3.2243 2.3742 3.1029 6.7375 9.3318 10.0859 11.4845 8.0873 8.3033 5.5740 5.8152 6.3632 6.3792 6.3742 6.4751 6.4107 6.4634 6.5011 6.5076 6.5196 6.5566 6.5528 6.6266 6.6421 6.6684 8.0502</array>
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                  <bond atomRefs2="a7 a8" order="S"/>
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                  <bond atomRefs2="a12 a18" order="S"/>
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                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
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                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
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                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
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                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
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                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2108999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17N3O3/c1-19-8-4-14(5-9-19)15-6-10-20(11-7-15)13-16-12-17(21(23)24)2-3-18(16)22/h2-12,22H,13H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
