<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240765</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.01418"
                        y3="-1.41462"
                        z3="-0.69681"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.38267"
                        y3="0.46334"
                        z3="2.02063"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.61785"
                        y3="-2.53102"
                        z3="0.70633"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.27718"
                        y3="-0.29011"
                        z3="0.32741"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.93169"
                        y3="-1.04758"
                        z3="-0.41741"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.90709"
                        y3="4.93275"
                        z3="0.16137"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.17614"
                        y3="-0.18975"
                        z3="0.02718"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7379"
                        y3="0.8102"
                        z3="1.06954"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.43705"
                        y3="2.24423"
                        z3="0.74452"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.90338"
                        y3="-1.53351"
                        z3="0.10318"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.44657"
                        y3="3.0584"
                        z3="0.21949"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.16523"
                        y3="2.7727"
                        z3="0.98098"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.91673"
                        y3="-2.56658"
                        z3="-0.79731"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.34682"
                        y3="-1.19315"
                        z3="-0.17001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.13687"
                        y3="4.40035"
                        z3="-0.05986"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.05673"
                        y3="4.12739"
                        z3="0.67609"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.30784"
                        y3="-3.62132"
                        z3="-1.69469"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.12526"
                        y3="-1.4989"
                        z3="-1.30272"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.93134"
                        y3="-1.11991"
                        z3="1.10662"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.4949"
                        y3="-1.71659"
                        z3="-1.14739"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.30191"
                        y3="-1.35017"
                        z3="1.24363"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.0830"
                        y3="-1.64376"
                        z3="0.12098"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.34816"
                        y3="0.23792"
                        z3="-1.00607"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.44812"
                        y3="2.6714"
                        z3="0.04025"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.63417"
                        y3="2.15302"
                        z3="1.38964"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.81269"
                        y3="-2.08421"
                        z3="-1.22935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.12074"
                        y3="-2.93683"
                        z3="0.2233"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.89021"
                        y3="5.0828"
                        z3="-0.47242"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.03549"
                        y3="4.59353"
                        z3="0.84488"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.01666"
                        y3="-4.43287"
                        z3="-1.89856"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.41625"
                        y3="-4.07294"
                        z3="-1.23149"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.99206"
                        y3="-3.20225"
                        z3="-2.65871"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.65796"
                        y3="-1.56499"
                        z3="-2.28606"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.31642"
                        y3="-0.89641"
                        z3="1.98005"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.10753"
                        y3="-1.94932"
                        z3="-2.01814"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.76226"
                        y3="-1.30105"
                        z3="2.23033"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.15233"
                        y3="-1.82018"
                        z3="0.2340"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <formula concise="C16H15N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.18949999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15N3O3/c1-2-22-16(21)14(15(20)12-8-10-17-11-9-12)19-18-13-6-4-3-5-7-13/h3-11,14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,22,20,21,18,19,11,12,15,16,9,14,7,8,10,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.1,21.1/rA:37OO1O1N2N2N2CC3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s2s7;s8;s1s3s7;s9;s9;s1;s5;s6s11;s6s12;s13;s14;s14;s18;s19;s20s21;s7;s11;s12;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23805.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=000240765.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">000240765</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="37">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 11 11 12 12 13 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">10 13 8 10 5 7 14 15 16 8 10 23 9 11 12 15 24 16 25 17 26 27 18 19 28 29 30 31 32 20 33 21 34 22 35 22 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.374 1.4669 1.2002 1.2001 1.2477 1.4874 1.4439 1.3582 1.3574 1.5498 1.5298 1.1314 1.5009 1.3992 1.3974 1.4053 1.0886 1.4062 1.0909 1.5128 1.1055 1.1047 1.408 1.406 1.097 1.0972 1.0966 1.1016 1.0976 1.3955 1.0907 1.3965 1.0913 1.4 1.0898 1.3988 1.0899 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">10 5 4 15 4 4 4 8 8 10 2 2 7 8 8 11 1 1 3 9 9 15 9 9 16 1 1 1 17 17 26 5 5 18 6 6 11 6 6 12 13 13 13 30 30 31 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">13 7 14 16 8 10 23 10 23 23 7 9 9 11 12 12 3 7 7 15 24 24 16 25 25 17 26 27 26 27 27 18 19 19 11 28 28 12 29 29 30 31 32 31 32 32 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">117.9918 115.6583 118.2297 118.1714 105.1849 113.2777 111.0016 111.1622 108.3739 107.7656 122.7653 123.7385 113.4635 119.5127 120.4732 120.0074 123.8383 106.2225 129.9372 118.116 121.2485 120.6324 118.1185 121.0309 120.8505 109.9087 100.5319 108.2731 113.4908 112.8735 110.9555 115.2074 123.9007 120.7918 122.7851 116.0512 121.1636 122.8007 116.0846 121.1146 111.4745 111.2349 111.7537 107.3328 107.7716 107.0376 119.1406 120.1031 120.7562 119.242 120.2069 120.5476 120.3331 119.7425 119.9236 120.2585 119.7293 120.0121 120.2301 119.8538 119.9158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">13 13 10 10 10 7 5 5 5 4 4 16 16 15 15 4 4 10 10 23 23 4 4 8 8 23 23 2 2 7 7 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 1 26 26 26 27 27 27 5 5 19 19 5 5 18 18 14 14 33 33 14 14 34 34 18 18 35 35 19 19 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">10 10 13 13 13 5 7 7 7 14 14 15 15 16 16 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">3 7 17 26 27 14 8 10 23 18 19 11 28 12 29 2 9 2 9 2 9 1 3 1 3 1 3 11 12 11 12 15 24 15 24 16 25 16 25 6 28 6 28 6 29 6 29 30 31 32 30 31 32 30 31 32 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-1.257 179.2123 76.0488 -164.0481 -47.6581 179.6049 179.3099 -59.0905 62.3056 151.5056 -32.1167 0.0962 -179.756 -0.2938 179.7553 104.536 -77.4759 -18.4316 159.5565 -136.6833 41.3048 155.5376 -23.954 -86.2783 94.23 32.3399 -147.1517 74.3117 -104.7489 -103.6538 77.2856 -179.2861 0.0823 -0.2211 179.1473 179.0958 -0.9579 0.0399 179.9862 0.1576 -179.9976 -179.2148 0.63 0.2276 -179.824 -179.7188 0.2296 172.2336 -68.0089 51.5618 60.5566 -179.686 -60.1152 -66.7874 52.9701 172.5409 177.1615 -2.7398 0.6613 -179.2401 -176.3977 2.9292 -0.2132 179.1137 -0.5938 179.7159 179.3068 -0.3835 -0.3056 179.6509 -179.6301 0.3264 0.0844 -179.6856 179.7741 0.0042 0.3728 -179.8574 -179.5836 0.1862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 68403 LenC2= 11203 LenP2D= 35125.</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= 250 RedAO= T EigKep= 9.80D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 31 out of a maximum of 189</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="105">0.00127 0.00383 0.00471 0.00506 0.00597 0.01094 0.01124 0.01729 0.01857 0.02001 0.02020 0.02044 0.02057 0.02070 0.02076 0.02080 0.02098 0.02105 0.02108 0.02113 0.02124 0.02132 0.02157 0.02192 0.02320 0.03085 0.04180 0.05119 0.05541 0.05624 0.05869 0.06080 0.06540 0.07589 0.08912 0.11659 0.13792 0.14275 0.15531 0.15837 0.15972 0.15997 0.15998 0.16000 0.16002 0.16002 0.16014 0.16015 0.16070 0.17003 0.19425 0.20926 0.21967 0.21997 0.22055 0.22767 0.22958 0.23493 0.23660 0.24234 0.24960 0.25151 0.25915 0.25977 0.26845 0.27669 0.29589 0.31025 0.31060 0.31284 0.32736 0.33086 0.33179 0.33519 0.33959 0.34003 0.34012 0.34052 0.34202 0.34702 0.34741 0.34799 0.34841 0.34852 0.34872 0.34995 0.37277 0.40717 0.40992 0.41665 0.43403 0.44382 0.44591 0.44798 0.45015 0.45458 0.46274 0.46525 0.47209 0.50089 0.51667 0.52598 0.72631 0.97120 1.01312</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.21027449D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00152099 0.00000212 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000141 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">2.63093 2.83170 2.37749 2.35131 2.45223 2.83723 2.72139 2.58832 2.58183 2.94474 2.90177 2.09177 2.83821 2.68457 2.68313 2.66310 2.06746 2.67114 2.06806 2.89251 2.08124 2.08608 2.67936 2.68907 2.06986 2.07036 2.08974 2.08377 2.08565 2.66636 2.06941 2.65838 2.06808 2.67297 2.06920 2.68222 2.07007 2.07047 2.03291 1.94673 2.00513 2.04164 1.88884 1.90216 1.94276 1.92048 1.91296 1.89670 2.09715 2.12113 2.06467 2.06329 2.15872 2.06114 2.17970 1.88188 2.22142 2.07832 2.08519 2.11967 2.07034 2.12295 2.08949 1.93356 1.80416 1.88926 1.96029 1.94712 1.92328 2.00929 2.16994 2.10389 2.15413 2.01912 2.10993 2.16070 2.01849 2.10400 1.91200 1.93423 1.93716 1.88769 1.88806 1.90344 2.09165 2.06991 2.12162 2.08015 2.07686 2.12616 2.09107 2.09481 2.09731 2.10200 2.09111 2.09007 2.09759 2.09365 2.09194 -0.05307 3.10789 1.50046 -2.67943 -0.63963 3.12810 1.89322 -2.30167 -0.20998 3.10426 -0.05042 0.00446 -3.13873 -0.01172 3.13076 1.59426 -1.52453 -0.48247 2.68192 -2.56725 0.59715 3.04654 -0.07508 -1.16808 1.99348 0.92658 -2.19505 0.11533 -3.01680 -3.04939 0.10166 3.13782 -0.00053 -0.01269 3.13214 3.13822 0.02718 0.00607 -3.10497 0.00769 -3.13222 -3.13721 0.00606 0.00649 -3.13603 3.11813 -0.02439 3.06082 -1.14080 0.97698 1.05309 3.13465 -1.03075 -1.11628 0.96528 3.08307 3.13571 -0.00421 0.00667 -3.13325 -3.13246 0.00405 -0.00463 3.13188 -0.00410 3.13923 3.13577 -0.00409 0.00007 3.13936 -3.13629 0.00300 -0.00042 -3.13927 3.13943 0.00058 0.00246 3.14131 -3.13684 0.00201</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">-0.00003 0.00001 -0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00001 0.00006 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00002 -0.00006 -0.00005 0.00011 -0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">-0.00007 0.00003 0.00001 0.00004 0.00003 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 -0.00008 -0.00001 0.00008 0.00006 -0.00014 0.00001 -0.00008 0.00007 -0.00003 -0.00006 0.00009 -0.00003 0.00004 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00004 -0.00005 -0.00004 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00012 -0.00013 -0.00014 0.00014 -0.00005 0.00004 0.00008 0.00010 0.00020 -0.00001 0.00000 -0.00002 0.00000 0.00053 0.00051 0.00040 0.00038 0.00036 0.00033 -0.00035 -0.00038 -0.00021 -0.00024 -0.00025 -0.00028 -0.00014 -0.00018 -0.00012 -0.00016 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00010 -0.00001 0.00005 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00005 0.00001 -0.00001 0.00004 0.00004 0.00003 0.00007 -0.00001 -0.00002 0.00003 0.00005 0.00007 -0.00004 -0.00002 -0.00007 -0.00007 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">-0.00013 0.00009 -0.00002 0.00002 -0.00008 0.00015 0.00003 -0.00004 0.00002 0.00009 -0.00011 -0.00004 0.00004 -0.00002 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00016 0.00008 0.00002 0.00005 0.00007 -0.00011 -0.00014 -0.00012 0.00025 -0.00014 -0.00008 0.00021 -0.00012 0.00010 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00014 -0.00010 -0.00008 -0.00002 -0.00002 0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00011 0.00004 0.00002 0.00001 -0.00002 0.00006 -0.00001 0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00021 -0.00214 -0.00215 -0.00215 0.00017 -0.00116 -0.00126 -0.00097 0.00034 0.00032 -0.00001 0.00002 0.00001 0.00006 -0.00133 -0.00113 -0.00136 -0.00117 -0.00151 -0.00131 -0.00027 -0.00055 -0.00026 -0.00053 -0.00033 -0.00061 0.00085 0.00067 0.00065 0.00047 -0.00012 -0.00010 0.00005 0.00007 0.00014 0.00032 -0.00004 0.00014 -0.00002 -0.00005 -0.00005 -0.00008 0.00001 -0.00004 -0.00017 -0.00021 -0.00004 -0.00008 0.00004 0.00000 -0.00004 0.00008 -0.00006 -0.00010 0.00002 0.00006 -0.00004 0.00007 -0.00002 0.00001 0.00008 -0.00001 0.00006 -0.00008 -0.00005 0.00002 0.00005 -0.00005 0.00004 -0.00012 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00005 -0.00005 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">-0.00019 0.00011 -0.00001 0.00006 -0.00006 0.00020 0.00001 -0.00005 0.00003 0.00009 -0.00013 -0.00005 0.00007 -0.00003 0.00005 0.00004 -0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00000 0.00001 0.00012 0.00014 -0.00026 -0.00013 -0.00020 0.00032 -0.00017 -0.00013 0.00030 -0.00016 0.00014 0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00004 -0.00004 -0.00004 0.00007 0.00018 -0.00014 -0.00012 -0.00001 -0.00001 0.00009 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00016 0.00004 0.00003 0.00002 -0.00003 0.00009 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00025 -0.00227 -0.00227 -0.00229 0.00031 -0.00121 -0.00122 -0.00089 0.00044 0.00052 -0.00001 0.00002 0.00000 0.00005 -0.00080 -0.00062 -0.00096 -0.00079 -0.00115 -0.00098 -0.00062 -0.00092 -0.00047 -0.00077 -0.00059 -0.00089 0.00070 0.00048 0.00053 0.00031 -0.00017 -0.00015 0.00004 0.00006 0.00017 0.00041 -0.00005 0.00019 -0.00001 -0.00004 -0.00003 -0.00006 0.00003 -0.00003 -0.00021 -0.00027 -0.00004 -0.00009 0.00008 0.00004 -0.00001 0.00015 -0.00007 -0.00012 0.00005 0.00011 0.00002 0.00003 -0.00005 -0.00006 0.00001 0.00002 0.00009 -0.00005 -0.00004 0.00003 0.00004 -0.00005 0.00004 -0.00012 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00006 -0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">2.63074 2.83182 2.37748 2.35137 2.45217 2.83742 2.72140 2.58827 2.58186 2.94483 2.90163 2.09172 2.83829 2.68454 2.68318 2.66314 2.06745 2.67111 2.06807 2.89248 2.08124 2.08608 2.67936 2.68905 2.06987 2.07036 2.08975 2.08374 2.08564 2.66636 2.06940 2.65839 2.06809 2.67297 2.06920 2.68222 2.07007 2.07047 2.03293 1.94680 2.00513 2.04165 1.88896 1.90230 1.94250 1.92035 1.91277 1.89702 2.09698 2.12100 2.06497 2.06314 2.15885 2.06116 2.17969 1.88192 2.22140 2.07833 2.08522 2.11964 2.07030 2.12291 2.08956 1.93374 1.80402 1.88914 1.96028 1.94712 1.92337 2.00928 2.16993 2.10391 2.15411 2.01915 2.10992 2.16072 2.01847 2.10400 1.91185 1.93427 1.93719 1.88771 1.88804 1.90353 2.09164 2.06994 2.12160 2.08013 2.07688 2.12617 2.09107 2.09481 2.09730 2.10201 2.09110 2.09007 2.09759 2.09364 2.09195 -0.05303 3.10764 1.49819 -2.68170 -0.64192 3.12841 1.89201 -2.30289 -0.21088 3.10470 -0.04990 0.00445 -3.13871 -0.01172 3.13082 1.59346 -1.52515 -0.48343 2.68114 -2.56840 0.59617 3.04592 -0.07601 -1.16855 1.99271 0.92599 -2.19594 0.11604 -3.01632 -3.04886 0.10197 3.13765 -0.00068 -0.01265 3.13220 3.13839 0.02759 0.00602 -3.10478 0.00768 -3.13226 -3.13724 0.00600 0.00653 -3.13606 3.11793 -0.02465 3.06079 -1.14089 0.97706 1.05312 3.13463 -1.03060 -1.11635 0.96516 3.08311 3.13582 -0.00418 0.00670 -3.13330 -3.13253 0.00406 -0.00461 3.13197 -0.00415 3.13919 3.13580 -0.00404 0.00002 3.13940 -3.13642 0.00297 -0.00040 -3.13929 3.13944 0.00055 0.00249 3.14137 -3.13690 0.00199</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">0.000109 0.000017 0.008022 0.001521</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">-1.272142e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 4 4 5 6 6 7 7 7 8 9 9 11 11 12 12 13 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">10 13 8 10 5 7 14 15 16 8 10 23 9 11 12 15 24 16 25 17 26 27 18 19 28 29 30 31 32 20 33 21 34 22 35 22 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3922 1.4985 1.2581 1.2443 1.2977 1.5014 1.4401 1.3697 1.3662 1.5583 1.5355 1.1069 1.5019 1.4206 1.4198 1.4093 1.0941 1.4135 1.0944 1.5306 1.1013 1.1039 1.4179 1.423 1.0953 1.0956 1.1058 1.1027 1.1037 1.411 1.0951 1.4068 1.0944 1.4145 1.095 1.4194 1.0954 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">10 5 4 15 4 4 4 8 8 10 2 2 7 8 8 11 1 1 3 9 9 15 9 9 16 1 1 1 17 17 26 5 5 18 6 6 11 6 6 12 13 13 13 30 30 31 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">13 7 14 16 8 10 23 10 23 23 7 9 9 11 12 12 3 7 7 15 24 24 16 25 25 17 26 27 26 27 27 18 19 19 11 28 28 12 29 29 30 31 32 31 32 32 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">116.4772 111.5396 114.8855 116.9772 108.2225 108.9857 111.3118 110.0353 109.6047 108.6729 120.158 121.5317 118.297 118.2179 123.6854 118.0946 124.8875 107.8239 127.278 119.079 119.4725 121.4482 118.6219 121.6361 119.719 110.7846 103.3707 108.2465 112.3166 111.562 110.1957 115.1237 124.3281 120.5439 123.4227 115.6872 120.8901 123.7989 115.651 120.55 109.5497 110.823 110.9911 108.1569 108.1779 109.059 119.8429 118.5973 121.5597 119.1837 118.9954 121.8203 119.8094 120.0238 120.1668 120.4359 119.812 119.752 120.1833 119.9571 119.8595</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">13 13 10 10 10 7 5 5 5 4 4 16 16 15 15 4 4 10 10 23 23 4 4 8 8 23 23 2 2 7 7 8 8 12 12 8 8 11 11 9 9 24 24 9 9 25 25 1 1 1 26 26 26 27 27 27 5 5 19 19 5 5 18 18 14 14 33 33 14 14 34 34 18 18 35 35 19 19 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">10 10 13 13 13 5 7 7 7 14 14 15 15 16 16 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">3 7 17 26 27 14 8 10 23 18 19 11 28 12 29 2 9 2 9 2 9 1 3 1 3 1 3 11 12 11 12 15 24 15 24 16 25 16 25 6 28 6 28 6 29 6 29 30 31 32 30 31 32 30 31 32 20 33 20 33 21 34 21 34 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">-3.0408 178.069 85.9701 -153.5198 -36.648 179.2269 108.4734 -131.8762 -12.0311 177.8612 -2.8888 0.2556 -179.8361 -0.6713 179.3796 91.3445 -87.349 -27.6436 153.663 -147.0924 34.2142 174.5539 -4.302 -66.9262 114.2179 53.0888 -125.7671 6.6082 -172.8499 -174.7173 5.8246 179.784 -0.0304 -0.7271 179.4585 179.8066 1.557 0.3479 -177.9017 0.4406 -179.4631 -179.7488 0.3475 0.372 -179.6813 178.656 -1.3973 175.3723 -65.3631 55.9771 60.3374 179.602 -59.0578 -63.9581 55.3066 176.6467 179.6631 -0.2411 0.3822 -179.5219 -179.4769 0.2319 -0.2653 179.4435 -0.2349 179.8647 179.6663 -0.2341 0.0039 179.8722 -179.6963 0.1719 -0.0242 -179.8671 179.876 0.0331 0.1407 179.9838 -179.7277</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.014178"
                                 y3="-1.414619"
                                 z3="-0.696811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.382668"
                                 y3="0.463339"
                                 z3="2.020626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.617851"
                                 y3="-2.531022"
                                 z3="0.70633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.277181"
                                 y3="-0.29011"
                                 z3="0.327405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.931687"
                                 y3="-1.047577"
                                 z3="-0.417407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.907092"
                                 y3="4.932749"
                                 z3="0.161374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.176144"
                                 y3="-0.189753"
                                 z3="0.027177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.7379"
                                 y3="0.8102"
                                 z3="1.069542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.43705"
                                 y3="2.244229"
                                 z3="0.744522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.903378"
                                 y3="-1.533513"
                                 z3="0.103184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.446571"
                                 y3="3.058396"
                                 z3="0.219491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.165225"
                                 y3="2.772701"
                                 z3="0.980978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.916729"
                                 y3="-2.566581"
                                 z3="-0.797307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.346816"
                                 y3="-1.193146"
                                 z3="-0.170011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.13687"
                                 y3="4.400347"
                                 z3="-0.05986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.056733"
                                 y3="4.127395"
                                 z3="0.676089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.307835"
                                 y3="-3.621315"
                                 z3="-1.694686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.125263"
                                 y3="-1.4989"
                                 z3="-1.302716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.931337"
                                 y3="-1.119912"
                                 z3="1.106624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.494897"
                                 y3="-1.716588"
                                 z3="-1.147386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.301909"
                                 y3="-1.350174"
                                 z3="1.243625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.083002"
                                 y3="-1.643763"
                                 z3="0.120982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.348163"
                                 y3="0.237918"
                                 z3="-1.006068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.448124"
                                 y3="2.671395"
                                 z3="0.040254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.634173"
                                 y3="2.153016"
                                 z3="1.389644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.812689"
                                 y3="-2.084215"
                                 z3="-1.229355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.120743"
                                 y3="-2.936833"
                                 z3="0.223297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.890208"
                                 y3="5.082803"
                                 z3="-0.472422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.035494"
                                 y3="4.593534"
                                 z3="0.844875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.016657"
                                 y3="-4.432867"
                                 z3="-1.898562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.416253"
                                 y3="-4.072938"
                                 z3="-1.231494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.99206"
                                 y3="-3.202252"
                                 z3="-2.658709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.657959"
                                 y3="-1.564994"
                                 z3="-2.286059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.316422"
                                 y3="-0.896408"
                                 z3="1.980045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.107529"
                                 y3="-1.949316"
                                 z3="-2.01814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.762259"
                                 y3="-1.30105"
                                 z3="2.230334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.152329"
                                 y3="-1.820176"
                                 z3="0.233996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.18949999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N3O3/c1-2-22-16(21)14(15(20)12-8-10-17-11-9-12)19-18-13-6-4-3-5-7-13/h3-11,14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,22,20,21,18,19,11,12,15,16,9,14,7,8,10,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.1,21.1/rA:37OO1O1N2N2N2CC3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s2s7;s8;s1s3s7;s9;s9;s1;s5;s6s11;s6s12;s13;s14;s14;s18;s19;s20s21;s7;s11;s12;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.363034 0.000000 2.272639 3.358350 0.000000 3.625822 3.241833 2.959124 0.000000 3.972737 4.383129 3.156507 1.247750 0.000000 6.742802 5.060609 7.517316 5.358015 6.283343 0.000000 2.324398 2.419931 2.477477 1.487401 2.318721 5.131318 0.000000 3.114275 1.200250 3.363049 2.412882 3.576178 4.302374 1.549839 0.000000 4.236973 2.386253 4.778825 3.087952 4.218647 2.801617 2.550867 1.500862 0.000000 1.374047 2.809577 1.200140 2.520152 2.923139 6.542822 1.529816 2.540516 3.860066 0.000000 4.601049 3.159508 5.671453 4.317750 5.355117 2.426226 3.493056 2.505831 1.399163 4.625388 0.000000 5.335275 3.366166 5.505909 3.162861 4.213457 2.426505 3.272282 2.516458 1.397402 4.726011 2.421988 0.000000 1.466872 4.412993 2.747186 4.902671 5.094981 8.137379 3.720200 4.431148 5.627605 2.435507 5.902170 6.763432 0.000000 5.391366 5.469081 4.275099 2.312204 1.443948 6.944373 3.668369 4.715378 5.193222 4.272544 6.419025 4.833536 6.442967 0.000000 5.915167 4.459694 6.992875 5.289424 6.262887 1.358216 4.690372 3.784690 2.405332 5.940690 1.405270 2.760427 7.228403 7.169570 0.000000 6.482998 4.602582 6.865833 4.436725 5.361121 1.357382 4.536391 3.792004 2.404659 6.017984 2.760031 1.406207 7.922664 5.853932 2.329811 0.000000 2.439569 5.598560 3.132038 5.295103 5.121437 9.076372 4.391416 5.453804 6.622249 3.092532 7.001742 7.610428 1.512780 6.340009 8.269878 8.774018 0.000000 6.169843 6.725495 5.253444 3.497147 2.408161 7.731077 4.688772 5.883018 6.246351 5.221588 7.357404 5.855693 7.140380 1.408008 8.002240 6.707216 6.785502 0.000000 6.219998 5.619674 4.779809 2.887957 2.515254 7.229228 4.347620 5.052572 5.525520 4.955041 6.867835 4.975633 7.253538 1.405996 7.584238 5.998578 7.282281 2.446663 0.000000 7.528639 7.879675 6.439352 4.690307 3.698231 8.666488 5.989285 7.081468 7.379389 6.521914 8.535385 6.811783 8.461708 2.417334 9.087351 7.561382 8.050475 1.395497 2.807366 0.000000 7.569318 6.969658 6.060251 4.261646 3.769481 8.232866 5.730217 6.416916 6.790029 6.311878 8.125658 6.084601 8.555177 2.417729 8.730718 6.953228 8.467583 2.808998 1.396516 2.426610 0.000000 8.141598 7.986536 6.784636 4.997089 4.228323 8.895694 6.426496 7.310705 7.616847 6.987273 8.877752 6.912932 9.093405 2.788269 9.417565 7.673186 8.809853 2.425004 2.423958 1.399974 1.398795 0.000000 2.366881 3.206539 3.266813 2.167650 2.682673 4.857870 1.131410 2.188049 2.664160 2.162561 3.265515 3.431154 3.808717 4.049667 4.340874 4.464461 4.382715 4.807918 4.961984 6.162906 6.285417 6.794913 0.000000 4.174576 3.151600 5.555061 4.767690 5.763935 3.403709 3.653523 2.729166 2.173219 4.480117 1.088579 3.416526 5.325175 6.968516 2.172253 3.848148 6.529004 7.899642 7.497245 9.151856 8.813860 9.560712 3.380301 0.000000 5.512874 3.514893 5.242017 2.687873 3.687512 3.407501 3.259161 2.744513 2.171282 4.656677 3.417595 1.090896 6.911444 4.069701 3.851005 2.177331 7.641689 5.175985 4.008631 6.026238 5.074047 5.984740 3.651944 4.330672 0.000000 1.991633 4.791389 3.762114 5.616858 5.893364 8.150190 4.288627 4.808003 5.833229 3.247002 5.843297 7.076307 1.105480 7.292100 7.111770 8.119488 2.200862 7.959840 8.145957 9.315204 9.472610 9.997105 4.176733 5.107815 7.381164 0.000000 2.094808 4.220482 2.581176 5.133977 5.432020 8.500689 4.031820 4.520434 5.858096 2.626869 6.224599 6.987058 1.104690 6.710026 7.605928 8.219467 2.192714 7.543273 7.335755 8.808917 8.631316 9.294699 4.390624 5.651384 7.062305 1.820974 0.000000 6.502477 5.273740 7.808885 6.288105 7.224366 2.087334 5.566638 4.686214 3.413228 6.714223 2.184898 3.856744 7.724789 8.179573 1.097029 3.303989 8.799432 8.955116 8.652020 10.061166 9.800743 10.448488 5.112298 2.527646 4.946939 7.458889 8.143267 0.000000 7.407735 5.488600 7.603863 4.969184 5.781545 2.087075 5.332899 4.696361 3.412152 6.835772 3.856492 2.185334 8.859375 6.019570 3.304506 1.097154 9.633152 6.789480 6.025463 7.466874 6.793831 7.470624 5.298981 4.944175 2.532580 9.115701 9.147654 4.169627 0.000000 3.399852 6.480956 4.019546 6.368234 6.175769 10.081046 5.457197 6.441438 7.630457 4.108429 7.941684 8.662880 2.169279 7.346936 9.216295 9.823412 1.096636 7.744044 8.263258 8.965991 9.411423 9.729412 5.452856 7.385985 8.707260 2.568593 2.598314 9.687659 10.701710 0.000000 2.776700 5.581686 2.601944 4.898422 4.585221 9.236885 4.266292 5.440585 6.691045 2.914290 7.277513 7.538231 2.170036 5.666284 8.558466 8.774964 1.101557 6.110576 6.540939 7.302291 7.659854 7.998057 4.446922 6.940326 7.412015 3.114150 2.512456 9.199370 9.556862 1.770825 0.000000 2.654273 5.975290 3.696280 5.299565 5.006181 8.858792 4.425685 5.618945 6.607889 3.405579 6.912113 7.545753 2.173455 6.223642 8.079906 8.610444 1.097574 6.493209 7.321237 7.781119 8.477051 8.681140 4.155525 6.480133 7.630047 2.570554 3.106498 8.569268 9.448311 1.772579 1.768217 0.000000 5.892492 6.933224 5.307556 3.758141 2.596073 7.805138 4.684303 6.018736 6.361108 5.149298 7.328693 6.120416 6.815136 2.170885 7.970674 6.924160 6.337892 1.090736 3.432657 2.166541 3.899665 3.417731 4.575793 7.787360 5.606255 7.562856 7.357283 8.846731 7.096662 7.274981 5.757562 5.894251 0.000000 5.987437 4.892035 4.446664 2.693941 2.772746 6.904902 4.063382 4.492110 5.047640 4.662105 6.436313 4.540822 7.025335 2.170649 7.214474 5.660838 7.249899 3.434202 1.091301 3.898625 2.165728 3.415936 4.861353 7.051383 3.532354 7.907930 6.977578 8.299069 5.750552 8.225450 6.542365 7.417205 4.331662 0.000000 8.245844 8.845088 7.279550 5.620214 4.562142 9.396210 6.838416 8.000538 8.249220 7.336602 9.335341 7.687268 9.127359 3.407185 9.830280 8.348403 8.585951 2.155014 3.897162 1.089813 3.412786 2.160974 6.890881 9.939173 6.960821 9.952442 9.547787 10.761215 8.221144 9.456907 7.857218 8.220920 2.493968 4.988424 0.000000 8.309877 7.362542 6.673921 4.975848 4.663482 8.676542 6.430670 6.932307 7.294386 7.000680 8.661148 6.514325 9.278632 3.407002 9.238447 7.350215 9.269079 3.898890 2.155878 3.413671 1.089922 2.160948 7.083783 9.380147 5.447791 10.210897 9.252660 10.325634 7.110161 10.194382 8.437929 9.361986 4.989544 2.491686 4.311495 0.000000 9.222566 9.014026 7.816911 6.071836 5.317550 9.769478 7.510497 8.358991 8.624309 8.061867 9.886443 7.846272 10.149218 3.877927 10.367839 8.527915 9.821335 3.409960 3.409786 2.160099 2.159701 1.089658 7.875969 10.600964 6.897233 11.065384 10.333588 11.398141 8.227445 10.713647 8.980156 9.690084 4.315833 4.314651 2.486041 2.487399 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2752925 0.2014612 0.1293748</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="250">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="250">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  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="250">1.13235 0.85930 0.94861 0.88461 1.06873 1.16999 1.20155 0.22737 0.37101 0.40048 1.13249 0.85914 0.98198 0.84013 0.98447 1.33431 1.07633 0.27892 0.38383 0.23054 1.13246 0.85918 0.97691 0.83014 1.21296 1.12212 1.07517 0.39607 0.23650 0.32534 1.15989 0.83010 0.89537 0.86766 0.93189 0.92014 1.00559 0.06541 0.18141 0.21331 1.15986 0.83007 0.89891 0.84986 0.96422 0.89135 1.01650 0.08022 0.17342 0.21138 1.15977 0.83035 0.89336 0.72826 0.93062 1.15506 0.83863 -0.07456 0.28616 0.24293 1.17432 0.81379 0.73495 0.65811 0.80816 0.88562 0.93376 0.04352 0.10046 0.17883 1.17456 0.81360 0.79462 0.37619 0.72955 0.93757 0.82026 0.15353 0.10640 0.07228 1.17433 0.81388 0.76295 0.37001 0.92690 0.90202 0.79339 -0.16622 -0.10565 0.16909 1.17452 0.81390 0.80289 0.21000 0.80839 0.90228 0.77175 0.08587 0.06211 0.11579 1.17435 0.81399 0.75263 0.54732 0.93240 0.91073 0.78953 0.18870 0.01407 0.21068 1.17436 0.81400 0.75539 0.54338 0.92121 0.92557 0.78421 0.11888 0.04397 0.23161 1.17442 0.81419 0.75337 0.59250 0.83119 0.78842 0.96740 0.12047 0.07222 0.14667 1.17439 0.81401 0.77262 0.33651 0.82476 0.82061 0.94194 0.00633 0.19877 -0.10085 1.17442 0.81417 0.76881 0.49023 0.88588 0.92141 0.77781 0.12052 0.16763 0.20899 1.17442 0.81415 0.76761 0.50117 0.91847 0.90323 0.76325 0.14162 0.15425 0.20347 1.17419 0.81439 0.72741 0.67128 0.92813 0.90015 0.90936 0.21310 0.16815 0.17762 1.17439 0.81405 0.75783 0.53942 0.92880 0.75080 0.93952 0.06227 0.21889 0.16732 1.17436 0.81408 0.75640 0.52732 0.93075 0.75923 0.93527 0.06799 0.22252 0.13136 1.17439 0.81416 0.75746 0.50599 0.92305 0.76508 0.93479 0.02077 0.23653 0.06548 1.17439 0.81414 0.75764 0.51118 0.91706 0.76200 0.94173 -0.01049 0.22621 0.10511 1.17441 0.81414 0.75944 0.52021 0.94333 0.75488 0.91545 0.15345 0.22412 -0.02294 0.49274 0.20852 0.51469 0.23148 0.51057 0.21642 0.51496 0.26376 0.51112 0.25616 0.51526 0.23853 0.51525 0.23811 0.51028 0.26565 0.50797 0.22946 0.51045 0.26063 0.51329 0.22908 0.51183 0.22145 0.51771 0.24441 0.51728 0.24494 0.51781 0.24390</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2470 -1.8208 -2.7145</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4984</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.1765 -142.5029 -127.0484</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1637 -11.0255 5.4869</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.3994 -19.9269 -4.4725 -0.1637 -11.0255 5.4869</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-83.3253 -108.6378 -57.6291 6.9856 -44.1146 -39.7989 -54.1293 -15.1525 -31.9205 -2.3847</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4849.0110 -5473.8799 -823.4993 -293.1152 -47.9960 -565.1993 -302.7917 12.1787 -352.6041 -1493.3349 -1033.1176 -930.1221 -82.2433 -55.8980 -133.1984</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.170084"
                                 y3="-1.482536"
                                 z3="-0.691789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.389517"
                                 y3="0.339956"
                                 z3="1.715999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.703737"
                                 y3="-2.895377"
                                 z3="0.457913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.284747"
                                 y3="-0.907212"
                                 z3="0.428527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.242227"
                                 y3="-0.520945"
                                 z3="-0.357575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.766629"
                                 y3="4.744494"
                                 z3="-0.273375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.063545"
                                 y3="-0.558203"
                                 z3="-0.132268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.662208"
                                 y3="0.59896"
                                 z3="0.722625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.322521"
                                 y3="2.012404"
                                 z3="0.34507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.971908"
                                 y3="-1.793833"
                                 z3="-0.054786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.958248"
                                 y3="3.067829"
                                 z3="1.052231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.392748"
                                 y3="2.354018"
                                 z3="-0.672179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.224037"
                                 y3="-2.547714"
                                 z3="-0.690046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.569504"
                                 y3="-0.836014"
                                 z3="0.103885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.656339"
                                 y3="4.401072"
                                 z3="0.709733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.150587"
                                 y3="3.721258"
                                 z3="-0.936783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.026339"
                                 y3="-3.509358"
                                 z3="-1.864373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.62125"
                                 y3="-0.374618"
                                 z3="-0.727539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.853849"
                                 y3="-1.567689"
                                 z3="1.290775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.962013"
                                 y3="-0.634815"
                                 z3="-0.373258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.193752"
                                 y3="-1.824106"
                                 z3="1.634105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.249512"
                                 y3="-1.359087"
                                 z3="0.807215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.98912"
                                 y3="-0.238793"
                                 z3="-1.189482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.671942"
                                 y3="2.830186"
                                 z3="1.846658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.155197"
                                 y3="1.58817"
                                 z3="-1.229746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.162757"
                                 y3="-1.977307"
                                 z3="-0.770076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.180285"
                                 y3="-3.07566"
                                 z3="0.278444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.135692"
                                 y3="5.237556"
                                 z3="1.229587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.564326"
                                 y3="4.020489"
                                 z3="-1.711169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.859996"
                                 y3="-4.235382"
                                 z3="-1.892508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.084206"
                                 y3="-4.07198"
                                 z3="-1.755963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.012113"
                                 y3="-2.964071"
                                 z3="-2.823833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.365872"
                                 y3="0.17849"
                                 z3="-1.637518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.022263"
                                 y3="-1.919653"
                                 z3="1.909043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.776627"
                                 y3="-0.277956"
                                 z3="-1.012023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.424331"
                                 y3="-2.388191"
                                 z3="2.544391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.289688"
                                 y3="-1.564384"
                                 z3="1.083491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.18949999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N3O3/c1-2-22-16(21)14(15(20)12-8-10-17-11-9-12)19-18-13-6-4-3-5-7-13/h3-11,14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,22,20,21,18,19,11,12,15,16,9,14,7,8,10,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.1,21.1/rA:37OO1O1N2N2N2CC3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s2s7;s8;s1s3s7;s9;s9;s1;s5;s6s11;s6s12;s13;s14;s14;s18;s19;s20s21;s7;s11;s12;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.119007 0.000000 2.338399 3.538426 0.000000 3.677222 3.219426 2.812069 0.000000 4.528228 4.269710 3.870614 1.297662 0.000000 6.687867 5.098169 7.731790 5.791359 5.636260 0.000000 2.367481 2.445605 2.494102 1.501396 2.317053 5.312877 0.000000 2.933749 1.258115 3.504595 2.479049 3.294960 4.356550 1.558289 0.000000 4.086951 2.411433 4.923857 3.333832 3.672805 2.855837 2.627344 1.501918 0.000000 1.392230 2.804128 1.244257 2.472282 3.470244 6.652082 1.535549 2.534904 3.881884 0.000000 5.021551 2.840400 5.998151 4.606624 5.010977 2.447119 3.918117 2.508305 1.420615 4.986124 0.000000 4.736362 3.707685 5.527382 3.508016 3.322278 2.452183 3.036857 2.576283 1.419849 4.481025 2.435960 0.000000 1.498474 4.182482 2.791163 4.926620 5.839381 8.081063 3.775974 4.296529 5.503175 2.458450 6.301083 6.221420 0.000000 5.830434 5.345438 4.756774 2.308804 1.440097 6.512617 3.651300 4.511029 4.829028 4.644031 6.053090 4.421937 7.050705 0.000000 6.234784 4.247680 7.300947 5.659043 5.810945 1.369680 5.065054 3.802138 2.439293 6.249873 1.409251 2.774305 7.539103 6.756617 0.000000 6.021367 4.845953 6.938106 4.845238 4.502410 1.366246 4.449103 3.845436 2.436547 5.874637 2.766005 1.413507 7.480233 5.408384 2.332477 0.000000 2.493217 5.505949 3.341327 5.532993 6.241702 9.015711 4.526329 5.399995 6.533156 3.230839 7.486185 7.000249 1.530650 7.384169 8.649730 8.256130 0.000000 6.881205 6.527696 6.009576 3.571050 2.412060 6.757591 4.726029 5.564688 5.593678 5.809491 6.793292 4.853937 8.140778 1.417858 7.261260 5.571960 8.342937 0.000000 6.342364 5.595786 4.819544 2.789263 2.531809 7.442988 4.288367 5.041025 5.581531 5.014939 6.685897 5.456498 7.414888 1.422993 7.503700 6.477779 7.814220 2.466965 0.000000 8.182365 7.704555 7.087538 4.753301 3.721561 7.859025 6.030861 6.826672 6.857049 7.037329 7.976942 6.139702 9.388453 2.447906 8.386632 6.740298 9.553894 1.410980 2.843169 0.000000 7.729977 6.930317 6.108308 4.192187 3.791637 8.449281 5.688739 6.402680 6.841760 6.392858 7.881415 6.619037 8.762674 2.440508 8.592489 7.498920 9.091167 2.829512 1.406757 2.456449 0.000000 8.552886 7.878287 7.129507 4.999649 4.256471 8.638016 6.432630 7.184217 7.400820 7.285668 8.462235 6.914540 9.664510 2.819702 8.993315 7.616594 9.889513 2.444563 2.452865 1.414476 1.419372 0.000000 2.559531 3.276871 3.206560 2.165058 2.398040 5.071676 1.106916 2.193406 2.744794 2.161378 4.110747 2.710338 4.005650 3.833182 5.057721 4.055737 4.514063 4.635445 4.762988 6.019887 6.111303 6.645479 0.000000 5.029058 2.509597 5.970603 4.972047 5.604412 3.433560 4.240786 2.694695 2.178181 5.048473 1.094052 3.430160 6.145378 6.629558 2.189003 3.859895 7.469669 7.516749 7.084114 8.672457 8.297310 9.021080 4.633430 0.000000 4.558084 4.087912 5.138679 2.998931 2.527980 3.424439 2.701242 2.844864 2.200834 4.164499 3.444337 1.094371 6.047686 3.672074 3.867254 2.174717 6.623654 4.014757 4.857489 5.364766 6.012919 6.227968 2.156126 4.358851 0.000000 2.054670 4.386472 3.783600 5.679529 6.581411 8.047065 4.384540 4.595557 5.648783 3.275182 6.248446 6.443830 1.101346 7.864745 7.427551 7.591000 2.199116 8.929120 8.287392 10.221091 9.661667 10.549189 4.540657 6.013605 6.419077 0.000000 2.121297 4.115805 2.489579 4.966005 6.027830 8.550577 4.027450 4.476700 5.836065 2.575083 6.578652 6.688089 1.103909 7.113800 7.903027 7.994582 2.191679 8.316946 7.264836 9.484938 8.574888 9.599338 4.515103 6.293919 6.543880 1.808597 0.000000 7.065500 4.928236 8.180872 6.652699 6.862198 2.091971 6.049378 4.690178 3.441690 7.149606 2.184183 3.869025 8.285928 7.764943 1.095324 3.306503 9.468666 8.274613 8.438639 9.350469 9.491710 9.911374 6.095648 2.542395 4.961301 8.075644 8.613629 0.000000 6.728168 5.832409 7.594618 5.379471 4.787106 2.088750 5.109531 4.752648 3.438127 6.556099 3.861000 2.184632 8.192216 5.558847 3.307108 1.095588 8.820219 5.443278 6.743984 6.542286 7.650025 7.565254 4.563643 4.954633 2.513032 8.346178 8.765000 4.173656 0.000000 3.446113 6.329164 4.157170 6.552274 7.306860 10.000771 5.570740 6.358902 7.520327 4.204692 8.392171 8.053925 2.167622 8.410634 9.572012 9.295164 1.105842 9.391176 8.760895 10.570906 10.011074 10.851900 5.608088 8.288016 7.713960 2.539769 2.553428 10.339530 9.880059 0.000000 2.800904 5.657057 2.862051 5.112494 5.769174 9.235769 4.366473 5.475688 6.673649 3.053058 7.754393 7.050673 2.181463 6.774581 8.939299 8.367302 1.102683 7.726013 7.128435 8.858195 8.337516 9.131294 4.404952 7.796713 6.542777 3.111270 2.516516 9.822456 8.877040 1.788511 0.000000 2.729391 5.844613 4.012877 5.768147 6.297571 8.744140 4.661200 5.549290 6.483915 3.633114 7.458288 6.783178 2.184334 7.511182 8.501829 7.947702 1.103678 8.328742 8.125351 9.589874 9.407920 10.076616 4.385970 7.561942 6.374205 2.552568 3.108836 9.339051 8.424126 1.789554 1.796892 0.000000 6.809709 6.663081 6.288118 3.865310 2.576302 6.307680 4.735845 5.570337 5.410630 5.906522 6.627917 4.448823 8.120136 2.167004 6.968671 5.040607 8.264168 1.095083 3.447639 2.192598 3.924193 3.448038 4.397820 7.458295 3.530143 8.839538 8.438299 8.005101 4.755527 9.338747 7.725544 8.106646 0.000000 5.823734 4.960535 4.115932 2.497184 2.775319 7.546636 3.942424 4.618044 5.393947 4.452624 6.438445 5.546103 6.794556 2.175395 7.410939 6.681309 7.304206 3.448980 1.094381 3.937237 2.190909 3.455922 4.636225 6.678354 5.063868 7.668475 6.516657 8.305173 7.107517 8.196334 6.643856 7.739808 4.334234 0.000000 9.033117 8.631908 8.060239 5.712433 4.587824 8.281594 6.902207 7.688579 7.581910 7.953237 8.676619 6.715950 10.260056 3.441267 8.950236 7.150612 10.356959 2.176218 3.938137 1.094973 3.449357 2.180899 6.768188 9.445153 5.927083 11.073231 10.422694 9.902045 6.792166 11.383067 9.667597 10.311028 2.532060 5.032201 0.000000 8.304710 7.386307 6.493369 4.879173 4.694017 9.260726 6.374177 7.020531 7.564955 6.929708 8.528306 7.485928 9.234787 3.435942 9.297021 8.388910 9.597293 3.924913 2.170527 3.446172 1.095435 2.181229 6.918610 8.836027 6.948457 10.152180 8.924491 10.144684 8.607009 10.454516 8.815119 10.016140 5.019616 2.528462 4.350848 0.000000 9.625258 8.908152 8.127590 6.076197 5.351849 9.562145 7.520671 8.248813 8.443009 8.342798 9.459747 7.942997 10.707510 3.915343 9.943123 8.573019 10.903817 3.437431 3.442087 2.179205 2.182562 1.095646 7.739809 10.010268 7.274726 11.608819 10.609071 10.829347 8.472349 11.845093 10.110411 11.106458 4.357774 4.361039 2.511833 2.508474 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2710326 0.1960604 0.1274717</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= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 68403 LenC2= 11159 LenP2D= 34899.</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= 250 RedAO= T EigKep= 1.01D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 240 241 241 241 241 MxSgAt= 37 MxSgA2= 37.</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">-1006.87801955100</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.61346902641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.264550524593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.10288915092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.489420124519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.16331373180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060424580874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.22679234206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063478610261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24205373904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015261396983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24369064963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001636910589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24384967838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159028749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24387630948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026631101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24387925822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002948743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24393430817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055049942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24393427849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24393467384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24393478458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24393482754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24393482876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24393482889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24393482896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.24393482895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1007.24393483</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.003513748696e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.670372993539e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.999292575370e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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=  31375 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">-4.90594538e-01 -7.16353632e-01 -1.06795135e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004574257 0.018076260 -0.008398040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043504239 -0.022731045 0.062158805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022481577 -0.053827238 0.039653009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009155942 0.034382819 0.039837714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019353279 -0.029922367 -0.040093930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001949421 0.012247652 -0.002890880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268982 -0.000067880 -0.012952356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035571405 0.018834379 -0.059311039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001453901 -0.010547736 0.005546120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009851403 0.046703265 -0.032091747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007906852 0.004946182 -0.002652542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013341619 0.002677741 0.001855557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010781781 0.003482589 0.000822687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015138873 0.001727172 -0.001955648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003015618 0.003403488 -0.002291431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004014733 0.001772829 0.001135940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006391317 -0.009730810 -0.003252403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004467758 -0.002252417 -0.004904909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006109682 0.003825876 0.008290896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006177824 -0.001038898 -0.009826500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002331834 0.001401030 0.010068993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011928013 -0.001746252 0.000419583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004340381 -0.006840872 0.012203342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003950935 -0.001317219 -0.000654663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000901916 -0.001127168 0.000132303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001946586 -0.007404530 0.001429729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001669335 -0.002213842 -0.001097703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000489446 -0.000555182 0.000316643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000890631 -0.000382841 0.000004880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005080529 -0.003149375 -0.000262093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022619 -0.000283931 0.001933394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001134747 0.003579167 -0.003857702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003273450 -0.000335969 -0.001115807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003217667 0.000307592 0.000884828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002127796 -0.000636233 -0.002954188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001593090 -0.000181683 0.003383563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003884170 -0.001074549 0.000485595</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062158805</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015927418</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">-1007.27230069061</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27235170491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051014294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27235149886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000206043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27235212779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000628929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27235236244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27235238203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27235238295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27235238320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27235238323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27235238323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1007.27235238</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">1.002537665142e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.640068119695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.984881874392e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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=  31375 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="250">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-18.810730 -18.782284 -18.768887 -14.065641 -14.063236 -14.016516 -10.038737 -10.018131 -9.964086 -9.960155 -9.953932 -9.951917 -9.951295 -9.951047 -9.935422 -9.932819 -9.929913 -9.928928 -9.927022 -9.926434 -9.924042 -9.897044 -1.015150 -0.980136 -0.965893 -0.938584 -0.879731 -0.803630 -0.767728 -0.752034 -0.711934 -0.709081 -0.696341 -0.687058 -0.625434 -0.617932 -0.590864 -0.582012 -0.565296 -0.537844 -0.530818 -0.498690 -0.484101 -0.480723 -0.464399 -0.451050 -0.446461 -0.435984 -0.424749 -0.417694 -0.412077 -0.403620 -0.402378 -0.397784 -0.395317 -0.392865 -0.382211 -0.379025 -0.375016 -0.358319 -0.354176 -0.349627 -0.340729 -0.335498 -0.331020 -0.324932 -0.321915 -0.317515 -0.299846 -0.274410 -0.261395 -0.256912 -0.248018 -0.245559 -0.237213 -0.226671 -0.215860 -0.201039 -0.135568 -0.115312 -0.065921 -0.056075 -0.053882 -0.038010 -0.028860 0.046883 0.073182 0.083189 0.085736 0.089777 0.091372 0.102170 0.108598 0.116798 0.119827 0.124965 0.131073 0.134922 0.137917 0.142016 0.143426 0.150450 0.156012 0.158662 0.161676 0.167944 0.180258 0.188795 0.194738 0.197587 0.202665 0.207243 0.214459 0.222389 0.239682 0.248373 0.249960 0.254692 0.258604 0.262458 0.263614 0.267571 0.270096 0.275446 0.280927 0.291096 0.296656 0.300734 0.302275 0.310704 0.317635 0.322172 0.330122 0.333781 0.336273 0.341368 0.347388 0.353111 0.359863 0.367255 0.371237 0.375279 0.376422 0.386327 0.390972 0.395516 0.396420 0.405844 0.415214 0.416596 0.422424 0.429607 0.438371 0.448577 0.448997 0.453392 0.462845 0.466597 0.478205 0.485759 0.502067 0.504720 0.530607 0.536208 0.560284 0.567222 0.582985 0.588484 0.603160 0.610188 0.616908 0.619484 0.621757 0.633004 0.645005 0.654874 0.665874 0.672173 0.681664 0.702092 0.716143 0.742869 0.759591 0.778966 0.798711 0.818752 0.837941 0.843218 0.868882 0.872415 0.880788 0.888742 0.895543 0.914441 0.917009 0.929072 0.934052 0.945762 0.964947 0.980606 0.994629 1.011962 1.022763 1.026916 1.040270 1.046565 1.068217 1.080809 1.089600 1.116912 1.126821 1.146654 1.157049 1.180561 1.229470 1.238604 1.254470 1.295624 1.304094 1.337698 1.361842 1.460474 1.473717 1.498785 1.508205 1.668236 1.684364 1.733712 22.255864 22.288685 22.463312 22.482618 22.496715 22.501810 22.521176 22.536702 22.607382 22.613249 22.623877 22.641500 22.650701 22.665036 22.706204 22.748761 31.406493 31.491386 31.549468 41.506930 41.526002 41.536002</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.115690 29.116463 29.116761 22.045216 22.046564 22.046691 15.956017 15.955377 15.953153 15.959693 15.954970 15.955011 15.953865 15.955503 15.953228 15.953667 15.956244 15.954743 15.955981 15.955901 15.954694 15.956842 2.473240 2.586985 2.178012 2.818325 1.831335 1.570992 1.712388 1.709692 1.619626 1.662233 1.615441 1.674074 1.790635 1.684761 1.585083 1.616503 1.486701 1.542609 1.537296 1.526682 1.317860 1.338106 1.395897 1.461047 1.503683 1.369239 1.403698 1.785046 1.487431 1.386535 1.646932 1.403933 1.470898 1.423688 1.346714 1.508083 1.693463 1.426337 1.601401 1.498608 1.510427 1.314732 1.501993 1.383997 1.547928 1.536022 1.843536 1.523662 2.324196 1.181984 1.302735 1.399299 2.398551 2.155311 1.900230 1.980743 1.878278 1.920217 1.462262 1.409793 2.274040 1.876388 1.817784 2.269586 1.875908 1.422522 1.506628 1.297469 1.430676 1.147942 1.408016 1.412052 1.379428 1.464311 1.367485 1.397452 1.935003 1.403281 1.414170 1.470224 1.169670 1.477562 1.703641 1.274511 1.424187 1.438592 1.501363 1.428937 1.075463 1.593097 1.791555 1.472482 1.475319 1.662479 1.819957 1.339931 1.347732 1.228584 1.330205 1.627564 1.203636 1.935853 1.691871 1.680861 1.831351 1.549630 1.563772 1.860583 1.379859 1.539194 1.729528 2.171215 1.694338 1.652075 1.937243 1.686836 1.640958 1.893935 1.794708 1.861726 1.635956 1.900730 1.791666 1.901179 2.161332 1.958674 2.405358 2.333939 2.374820 2.042918 1.952763 2.330615 1.865377 1.841078 2.016976 1.579063 2.249397 2.134806 2.811781 2.437364 2.397340 2.347303 2.207794 2.753088 2.321593 2.378483 2.874933 2.972221 2.433865 2.145137 2.133151 1.985901 1.916396 2.228638 2.395712 2.283399 2.410354 2.187184 2.465186 2.510169 2.464741 2.532333 2.437505 2.618740 2.555883 2.553273 2.542954 2.766606 2.807154 2.890843 2.821989 2.648244 2.911272 2.852560 2.890109 2.838300 2.784372 2.941112 2.879680 2.767211 2.942921 2.908749 2.976564 2.899138 2.738273 2.648704 2.606400 2.623072 2.708815 2.634366 2.740143 2.865605 2.914929 2.699868 2.728499 2.838814 3.023509 3.335438 2.875153 2.952321 3.480255 3.535308 4.097622 5.126419 5.126720 5.299938 57.411542 57.412137 57.405119 57.406162 57.406744 57.407835 57.408798 57.405639 57.384125 57.391976 57.395675 57.392088 57.395973 57.398977 57.382825 57.381171 80.093987 80.069946 80.043162 105.848865 105.843729 105.841334</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.002537665142D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11564.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-22T07:21:44.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.264002 -0.102136 -0.166838 -0.070777 -0.075786 0.009428 -0.331509 0.021438 0.359304 0.252502 -0.334397 -0.312580 -0.260848 0.210891 -0.329869 -0.341647 -0.683786 -0.353288 -0.319288 -0.197695 -0.198973 -0.236478 0.298743 0.253830 0.273011 0.221287 0.232726 0.246214 0.246639 0.224073 0.262577 0.228926 0.257634 0.266718 0.237882 0.237785 0.238288</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-14.01652 -10.03874 -10.01813 -9.96409 -9.96016 -9.95393 -9.95192 -9.95130 -9.95105 -9.93542 -9.93282 -9.92991 -9.92893 -9.92702 -9.92643 -9.92404 -9.89704 -1.01515 -0.98014 -0.96589 -0.93858 -0.87973 -0.80363 -0.76773 -0.75203 -0.71193 -0.70908 -0.69634 -0.68706 -0.62543 -0.61793 -0.59086 -0.58201 -0.56530 -0.53784 -0.53082 -0.49869 -0.48410 -0.48072 -0.46440 -0.45105 -0.44646 -0.43598 -0.42475 -0.41769 -0.41208 -0.40362 -0.40238 -0.39778 -0.39532 -0.39287 -0.38221 -0.37903 -0.37502 -0.35832 -0.35418 -0.34963 -0.34073 -0.33550 -0.33102 -0.32493 -0.32192 -0.31751 -0.29985 -0.27441 -0.26140 -0.25691 -0.24802 -0.24556 -0.23721 -0.22667 -0.21586 -0.20104</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                        </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="250">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="250">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  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="250">1.13241 0.85927 0.95153 0.89739 1.01534 1.17953 1.21868 0.18670 0.38877 0.43555 1.13256 0.85909 0.98163 0.86366 0.98766 1.33613 1.03373 0.29365 0.42878 0.25423 1.13255 0.85912 0.98027 0.85164 1.25113 1.08234 1.03893 0.41978 0.23537 0.34790 1.16011 0.82991 0.91099 0.91332 0.87902 0.86377 1.04581 0.00337 0.24184 0.21487 1.15999 0.82994 0.90728 0.84466 0.91701 0.86561 1.05267 0.01229 0.27180 0.23868 1.15984 0.83028 0.89817 0.74631 0.86494 1.15459 0.88043 0.11807 0.25415 0.08720 1.17430 0.81378 0.73033 0.69287 0.82565 0.87364 0.93199 0.03108 0.13056 0.17961 1.17464 0.81372 0.79347 0.37192 0.73927 0.91778 0.79480 0.13111 0.04061 0.07374 1.17440 0.81390 0.75949 0.44112 0.84065 0.90121 0.85540 0.02049 -0.10557 -0.01756 1.17462 0.81385 0.80119 0.24673 0.80961 0.88352 0.74386 0.07299 0.08001 0.14465 1.17439 0.81400 0.75659 0.55469 0.83547 0.91793 0.85675 0.20049 -0.02397 0.19240 1.17438 0.81394 0.75540 0.57942 0.82826 0.94598 0.84070 0.15220 0.03782 0.14665 1.17445 0.81419 0.75206 0.60581 0.79865 0.81703 0.95557 0.11839 0.09823 0.12019 1.17441 0.81405 0.77211 0.34846 0.84575 0.83776 0.89438 -0.01567 0.14833 0.00469 1.17444 0.81417 0.76917 0.50310 0.80805 0.95049 0.82133 0.16588 0.17076 0.15737 1.17443 0.81411 0.76645 0.51805 0.83558 0.89388 0.85169 0.18705 0.14363 0.17700 1.17423 0.81441 0.72780 0.67471 0.93345 0.90065 0.88517 0.22754 0.17522 0.15004 1.17442 0.81406 0.75900 0.54731 0.91985 0.79136 0.88975 0.04477 0.21479 0.18032 1.17439 0.81408 0.75742 0.54517 0.94939 0.78641 0.87216 0.07125 0.17863 0.13219 1.17441 0.81418 0.75694 0.51972 0.92813 0.79898 0.87945 0.06668 0.18100 0.08318 1.17442 0.81415 0.75707 0.52941 0.91159 0.80106 0.89041 -0.04721 0.21213 0.15485 1.17445 0.81415 0.76059 0.53522 0.94245 0.78208 0.86581 0.13173 0.16969 0.05192 0.50483 0.22303 0.50776 0.21939 0.50945 0.22064 0.51572 0.25680 0.51024 0.25098 0.51535 0.23556 0.51569 0.23941 0.50679 0.27356 0.50836 0.23977 0.50866 0.26474 0.51188 0.23755 0.50784 0.20437 0.51491 0.24896 0.51442 0.24978 0.51487 0.24950</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.265189 -0.171116 -0.199018 -0.063011 -0.099919 0.006018 -0.383804 0.148953 0.316465 0.228976 -0.278738 -0.274754 -0.254572 0.175732 -0.334750 -0.361865 -0.663214 -0.335622 -0.281092 -0.202673 -0.197883 -0.228087 0.272136 0.272841 0.269908 0.227484 0.238781 0.249085 0.244898 0.219649 0.251870 0.226595 0.250569 0.287785 0.236135 0.235801 0.235626</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.43567983e-01 -3.59068814e-01 -8.28203591e-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">-1.6358 -0.9127 -2.1051</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8178</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.8906 -139.7536 -124.7266</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7688 -5.5400 4.5255</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.8997 -18.9634 -3.9363 -0.7688 -5.5400 4.5255</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-86.9883 -68.0776 -35.1973 19.4323 -54.4608 -17.0618 -30.4109 2.0006 7.1351 50.5504</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5160.6412 -4979.2643 -821.0547 -187.8021 163.8406 -159.3781 84.3642 242.8630 -117.5882 -1561.5136 -1118.8274 -803.2463 -39.6609 93.5078 -12.4110</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">-1007.2723524</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.062E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.922E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.0253469,-14.0988096,-2.9265373,-0.571605,-4.1188672,3.3645651</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.643568 -0.3590688 -0.8282036</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.17008428"
                        y3="-1.48253588"
                        z3="-0.69178883">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020117 0.000008174 0.000029447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000027031 0.000000575 -0.000024073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011473 -0.000012717 0.000008481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000065311 0.000007246 -0.000051803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005938 -0.000026280 0.000020809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014448 0.000005597 0.000024668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000037839 -0.000110445 -0.000002544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000048895 0.000049318 0.000011711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000742 0.000014436 0.000012645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002404 0.000042175 -0.000025900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008032 -0.000031255 0.000004105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005625 0.000024492 -0.000022568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014174 -0.000028354 -0.000009549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008888 0.000001909 0.000010819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005466 0.000024428 -0.000023355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004328 -0.000024690 0.000005797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014681 0.000001859 0.000001609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004842 -0.000002492 -0.000002199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001238 0.000003633 -0.000002597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005299 0.000002194 0.000000899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003048 -0.000002825 -0.000003145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000799 -0.000000131 0.000000626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010131 0.000018215 0.000028288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000116 0.000003704 -0.000000479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008926 0.000011216 0.000005167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002855 0.000008072 -0.000009457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006018 0.000005199 0.000000587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000180 -0.000000171 0.000004717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003785 0.000002221 -0.000002216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003657 0.000004407 0.000004141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005348 0.000000654 0.000000237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003272 -0.000002110 0.000001727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002754 0.000001422 0.000001484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001142 -0.000000212 0.000002634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001341 -0.000001490 0.000000992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001436 0.000001670 -0.000000672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001374 0.000000358 -0.000001034</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.38951686"
                        y3="0.33995632"
                        z3="1.71599942"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.70373679"
                        y3="-2.89537694"
                        z3="0.45791273"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.28474696"
                        y3="-0.90721238"
                        z3="0.42852682"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.24222748"
                        y3="-0.52094455"
                        z3="-0.35757464"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.76662854"
                        y3="4.74449352"
                        z3="-0.27337533"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.06354453"
                        y3="-0.55820266"
                        z3="-0.13226796"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.66220777"
                        y3="0.59896014"
                        z3="0.72262485"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.32252083"
                        y3="2.01240371"
                        z3="0.34506989"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.97190829"
                        y3="-1.79383269"
                        z3="-0.0547859"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.95824773"
                        y3="3.06782939"
                        z3="1.05223064"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.39274824"
                        y3="2.35401845"
                        z3="-0.6721787"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.22403674"
                        y3="-2.54771385"
                        z3="-0.69004582"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.56950443"
                        y3="-0.83601426"
                        z3="0.10388509"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.65633865"
                        y3="4.40107192"
                        z3="0.70973265"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.15058705"
                        y3="3.72125825"
                        z3="-0.93678319"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.02633898"
                        y3="-3.50935787"
                        z3="-1.86437303"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.62124979"
                        y3="-0.37461788"
                        z3="-0.7275394"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.85384931"
                        y3="-1.56768927"
                        z3="1.29077503"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.9620127"
                        y3="-0.63481517"
                        z3="-0.37325777"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.19375207"
                        y3="-1.82410555"
                        z3="1.63410486"/>
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                        id="a22"
                        x3="-5.24951196"
                        y3="-1.35908706"
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                        id="a23"
                        x3="0.98912048"
                        y3="-0.23879312"
                        z3="-1.18948233"/>
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                        id="a24"
                        x3="2.67194164"
                        y3="2.8301858"
                        z3="1.84665838"/>
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                        id="a25"
                        x3="-0.15519702"
                        y3="1.58817045"
                        z3="-1.22974629"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.16275656"
                        y3="-1.97730672"
                        z3="-0.77007588"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.18028536"
                        y3="-3.07566011"
                        z3="0.27844406"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.13569201"
                        y3="5.23755621"
                        z3="1.22958743"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.56432632"
                        y3="4.0204889"
                        z3="-1.71116941"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.85999566"
                        y3="-4.23538249"
                        z3="-1.89250827"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.08420633"
                        y3="-4.07197963"
                        z3="-1.75596325"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.01211327"
                        y3="-2.96407117"
                        z3="-2.8238334"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.36587206"
                        y3="0.17849039"
                        z3="-1.63751813"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.02226325"
                        y3="-1.91965275"
                        z3="1.9090434"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.77662712"
                        y3="-0.27795634"
                        z3="-1.01202309"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.42433056"
                        y3="-2.38819085"
                        z3="2.54439067"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.28968757"
                        y3="-1.56438425"
                        z3="1.08349056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.18949999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15N3O3/c1-2-22-16(21)14(15(20)12-8-10-17-11-9-12)19-18-13-6-4-3-5-7-13/h3-11,14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,22,20,21,18,19,11,12,15,16,9,14,7,8,10,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.1,21.1/rA:37OO1O1N2N2N2CC3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s2s7;s8;s1s3s7;s9;s9;s1;s5;s6s11;s6s12;s13;s14;s14;s18;s19;s20s21;s7;s11;s12;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240765</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.17008"
                        y3="-1.48254"
                        z3="-0.69179"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.38952"
                        y3="0.33996"
                        z3="1.7160"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.70374"
                        y3="-2.89538"
                        z3="0.45791"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.28475"
                        y3="-0.90721"
                        z3="0.42853"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.24223"
                        y3="-0.52095"
                        z3="-0.35758"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.76663"
                        y3="4.74449"
                        z3="-0.27338"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.06354"
                        y3="-0.5582"
                        z3="-0.13227"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.66221"
                        y3="0.59896"
                        z3="0.72263"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.32252"
                        y3="2.0124"
                        z3="0.34507"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.97191"
                        y3="-1.79383"
                        z3="-0.05479"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.95825"
                        y3="3.06783"
                        z3="1.05223"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.39275"
                        y3="2.35402"
                        z3="-0.67218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.22404"
                        y3="-2.54771"
                        z3="-0.69005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5695"
                        y3="-0.83601"
                        z3="0.10389"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.65634"
                        y3="4.40107"
                        z3="0.70973"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.15059"
                        y3="3.72126"
                        z3="-0.93678"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.02634"
                        y3="-3.50936"
                        z3="-1.86437"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.62125"
                        y3="-0.37462"
                        z3="-0.72754"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.85385"
                        y3="-1.56769"
                        z3="1.29078"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.96201"
                        y3="-0.63482"
                        z3="-0.37326"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.19375"
                        y3="-1.82411"
                        z3="1.63411"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.24951"
                        y3="-1.35909"
                        z3="0.80722"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.98912"
                        y3="-0.23879"
                        z3="-1.18948"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.67194"
                        y3="2.83019"
                        z3="1.84666"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.1552"
                        y3="1.58817"
                        z3="-1.22975"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.16276"
                        y3="-1.97731"
                        z3="-0.77008"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.18029"
                        y3="-3.07566"
                        z3="0.27844"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.13569"
                        y3="5.23756"
                        z3="1.22959"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.56433"
                        y3="4.02049"
                        z3="-1.71117"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.8600"
                        y3="-4.23538"
                        z3="-1.89251"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.08421"
                        y3="-4.07198"
                        z3="-1.75596"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.01211"
                        y3="-2.96407"
                        z3="-2.82383"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.36587"
                        y3="0.17849"
                        z3="-1.63752"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.02226"
                        y3="-1.91965"
                        z3="1.90904"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.77663"
                        y3="-0.27796"
                        z3="-1.01202"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.42433"
                        y3="-2.38819"
                        z3="2.54439"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.28969"
                        y3="-1.56438"
                        z3="1.08349"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
               </bondArray>
               <formula concise="C16H15N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.18949999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15N3O3/c1-2-22-16(21)14(15(20)12-8-10-17-11-9-12)19-18-13-6-4-3-5-7-13/h3-11,14H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,22,20,21,18,19,11,12,15,16,9,14,7,8,10,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.1,21.1/rA:37OO1O1N2N2N2CC3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s2s7;s8;s1s3s7;s9;s9;s1;s5;s6s11;s6s12;s13;s14;s14;s18;s19;s20s21;s7;s11;s12;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6456.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=000240765-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">000240765</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="37">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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">0.000175 0.000034 0.045082 0.012701</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.115193e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1645.3762041634</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.170084"
                                 y3="-1.482536"
                                 z3="-0.691789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.389517"
                                 y3="0.339956"
                                 z3="1.715999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.703737"
                                 y3="-2.895377"
                                 z3="0.457913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.284747"
                                 y3="-0.907212"
                                 z3="0.428527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.242227"
                                 y3="-0.520945"
                                 z3="-0.357575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.766629"
                                 y3="4.744494"
                                 z3="-0.273375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.063545"
                                 y3="-0.558203"
                                 z3="-0.132268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.662208"
                                 y3="0.59896"
                                 z3="0.722625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.322521"
                                 y3="2.012404"
                                 z3="0.34507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.971908"
                                 y3="-1.793833"
                                 z3="-0.054786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.958248"
                                 y3="3.067829"
                                 z3="1.052231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.392748"
                                 y3="2.354018"
                                 z3="-0.672179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.224037"
                                 y3="-2.547714"
                                 z3="-0.690046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.569504"
                                 y3="-0.836014"
                                 z3="0.103885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.656339"
                                 y3="4.401072"
                                 z3="0.709733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.150587"
                                 y3="3.721258"
                                 z3="-0.936783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.026339"
                                 y3="-3.509358"
                                 z3="-1.864373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.62125"
                                 y3="-0.374618"
                                 z3="-0.727539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.853849"
                                 y3="-1.567689"
                                 z3="1.290775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.962013"
                                 y3="-0.634815"
                                 z3="-0.373258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.193752"
                                 y3="-1.824106"
                                 z3="1.634105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.249512"
                                 y3="-1.359087"
                                 z3="0.807215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.98912"
                                 y3="-0.238793"
                                 z3="-1.189482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.671942"
                                 y3="2.830186"
                                 z3="1.846658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.155197"
                                 y3="1.58817"
                                 z3="-1.229746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.162757"
                                 y3="-1.977307"
                                 z3="-0.770076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.180285"
                                 y3="-3.07566"
                                 z3="0.278444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.135692"
                                 y3="5.237556"
                                 z3="1.229587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.564326"
                                 y3="4.020489"
                                 z3="-1.711169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.859996"
                                 y3="-4.235382"
                                 z3="-1.892508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.084206"
                                 y3="-4.07198"
                                 z3="-1.755963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.012113"
                                 y3="-2.964071"
                                 z3="-2.823833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.365872"
                                 y3="0.17849"
                                 z3="-1.637518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.022263"
                                 y3="-1.919653"
                                 z3="1.909043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.776627"
                                 y3="-0.277956"
                                 z3="-1.012023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.424331"
                                 y3="-2.388191"
                                 z3="2.544391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.289688"
                                 y3="-1.564384"
                                 z3="1.083491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.18949999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N3O3/c1-2-22-16(21)14(15(20)12-8-10-17-11-9-12)19-18-13-6-4-3-5-7-13/h3-11,14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,22,20,21,18,19,11,12,15,16,9,14,7,8,10,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.1,21.1/rA:37OO1O1N2N2N2CC3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s2s7;s8;s1s3s7;s9;s9;s1;s5;s6s11;s6s12;s13;s14;s14;s18;s19;s20s21;s7;s11;s12;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.119007 0.000000 2.338399 3.538425 0.000000 3.677222 3.219425 2.812069 0.000000 4.528228 4.269710 3.870614 1.297662 0.000000 6.687867 5.098169 7.731790 5.791359 5.636261 0.000000 2.367480 2.445605 2.494101 1.501396 2.317053 5.312877 0.000000 2.933749 1.258115 3.504595 2.479049 3.294960 4.356550 1.558289 0.000000 4.086951 2.411433 4.923858 3.333832 3.672805 2.855837 2.627345 1.501918 0.000000 1.392230 2.804128 1.244257 2.472282 3.470243 6.652082 1.535548 2.534904 3.881885 0.000000 5.021551 2.840400 5.998151 4.606624 5.010977 2.447119 3.918117 2.508305 1.420615 4.986124 0.000000 4.736362 3.707685 5.527382 3.508016 3.322278 2.452184 3.036858 2.576283 1.419850 4.481025 2.435961 0.000000 1.498474 4.182482 2.791163 4.926620 5.839381 8.081063 3.775974 4.296529 5.503175 2.458450 6.301083 6.221420 0.000000 5.830434 5.345438 4.756774 2.308804 1.440097 6.512617 3.651300 4.511028 4.829028 4.644030 6.053089 4.421936 7.050705 0.000000 6.234784 4.247680 7.300947 5.659043 5.810945 1.369680 5.065055 3.802138 2.439293 6.249874 1.409252 2.774306 7.539103 6.756617 0.000000 6.021367 4.845953 6.938106 4.845237 4.502410 1.366247 4.449104 3.845436 2.436546 5.874637 2.766005 1.413507 7.480233 5.408384 2.332477 0.000000 2.493217 5.505948 3.341327 5.532993 6.241702 9.015712 4.526329 5.399995 6.533156 3.230839 7.486185 7.000249 1.530649 7.384169 8.649730 8.256130 0.000000 6.881205 6.527696 6.009576 3.571050 2.412060 6.757592 4.726030 5.564689 5.593678 5.809491 6.793292 4.853936 8.140779 1.417858 7.261261 5.571960 8.342937 0.000000 6.342364 5.595785 4.819544 2.789263 2.531809 7.442989 4.288367 5.041025 5.581531 5.014938 6.685896 5.456498 7.414888 1.422993 7.503700 6.477778 7.814219 2.466965 0.000000 8.182365 7.704555 7.087539 4.753302 3.721562 7.859025 6.030862 6.826673 6.857050 7.037330 7.976942 6.139702 9.388453 2.447906 8.386633 6.740298 9.553894 1.410979 2.843170 0.000000 7.729976 6.930318 6.108308 4.192187 3.791638 8.449282 5.688739 6.402680 6.841761 6.392858 7.881415 6.619037 8.762674 2.440508 8.592489 7.498920 9.091167 2.829512 1.406757 2.456450 0.000000 8.552885 7.878287 7.129507 4.999649 4.256472 8.638016 6.432630 7.184217 7.400821 7.285668 8.462235 6.914539 9.664510 2.819702 8.993315 7.616594 9.889513 2.444563 2.452865 1.414476 1.419373 0.000000 2.559531 3.276871 3.206560 2.165058 2.398038 5.071677 1.106916 2.193406 2.744794 2.161378 4.110746 2.710338 4.005651 3.833181 5.057721 4.055736 4.514064 4.635445 4.762988 6.019887 6.111303 6.645479 0.000000 5.029059 2.509598 5.970603 4.972047 5.604413 3.433560 4.240786 2.694695 2.178181 5.048474 1.094051 3.430161 6.145378 6.629558 2.189002 3.859894 7.469669 7.516750 7.084114 8.672458 8.297311 9.021080 4.633429 0.000000 4.558084 4.087912 5.138679 2.998930 2.527980 3.424440 2.701242 2.844864 2.200834 4.164499 3.444337 1.094371 6.047686 3.672073 3.867255 2.174717 6.623654 4.014757 4.857489 5.364766 6.012919 6.227968 2.156125 4.358851 0.000000 2.054671 4.386472 3.783600 5.679529 6.581411 8.047065 4.384540 4.595558 5.648784 3.275182 6.248446 6.443830 1.101347 7.864745 7.427551 7.591000 2.199116 8.929121 8.287392 10.221092 9.661667 10.549189 4.540658 6.013605 6.419078 0.000000 2.121297 4.115805 2.489578 4.966005 6.027829 8.550577 4.027449 4.476700 5.836065 2.575083 6.578651 6.688088 1.103909 7.113799 7.903027 7.994582 2.191679 8.316945 7.264835 9.484938 8.574888 9.599338 4.515103 6.293919 6.543879 1.808597 0.000000 7.065500 4.928236 8.180872 6.652698 6.862197 2.091970 6.049378 4.690178 3.441689 7.149606 2.184183 3.869026 8.285928 7.764942 1.095323 3.306503 9.468666 8.274613 8.438639 9.350469 9.491710 9.911374 6.095648 2.542395 4.961301 8.075644 8.613628 0.000000 6.728167 5.832409 7.594618 5.379470 4.787107 2.088750 5.109532 4.752648 3.438127 6.556099 3.861000 2.184632 8.192216 5.558847 3.307108 1.095588 8.820220 5.443278 6.743984 6.542286 7.650025 7.565254 4.563643 4.954633 2.513032 8.346178 8.765000 4.173655 0.000000 3.446112 6.329163 4.157170 6.552274 7.306859 10.000771 5.570739 6.358902 7.520327 4.204692 8.392170 8.053925 2.167621 8.410634 9.572012 9.295163 1.105842 9.391176 8.760895 10.570906 10.011074 10.851900 5.608088 8.288015 7.713960 2.539768 2.553428 10.339529 9.880059 0.000000 2.800904 5.657057 2.862051 5.112494 5.769173 9.235770 4.366473 5.475688 6.673650 3.053058 7.754393 7.050673 2.181463 6.774581 8.939299 8.367302 1.102683 7.726013 7.128435 8.858195 8.337516 9.131294 4.404953 7.796713 6.542777 3.111270 2.516516 9.822456 8.877040 1.788512 0.000000 2.729390 5.844612 4.012876 5.768147 6.297570 8.744140 4.661199 5.549289 6.483915 3.633114 7.458287 6.783177 2.184333 7.511181 8.501829 7.947702 1.103677 8.328742 8.125350 9.589874 9.407920 10.076616 4.385970 7.561941 6.374205 2.552568 3.108835 9.339050 8.424126 1.789554 1.796892 0.000000 6.809709 6.663081 6.288118 3.865310 2.576302 6.307681 4.735845 5.570337 5.410631 5.906521 6.627917 4.448823 8.120136 2.167004 6.968672 5.040607 8.264168 1.095084 3.447638 2.192598 3.924193 3.448037 4.397820 7.458296 3.530143 8.839538 8.438299 8.005101 4.755527 9.338747 7.725544 8.106645 0.000000 5.823733 4.960534 4.115931 2.497184 2.775319 7.546636 3.942424 4.618043 5.393947 4.452624 6.438445 5.546102 6.794556 2.175395 7.410939 6.681308 7.304205 3.448979 1.094381 3.937237 2.190910 3.455922 4.636224 6.678355 5.063867 7.668475 6.516656 8.305173 7.107517 8.196333 6.643855 7.739807 4.334234 0.000000 9.033117 8.631908 8.060239 5.712433 4.587824 8.281594 6.902207 7.688579 7.581910 7.953237 8.676619 6.715949 10.260056 3.441267 8.950236 7.150611 10.356959 2.176218 3.938137 1.094973 3.449357 2.180899 6.768187 9.445153 5.927082 11.073231 10.422694 9.902044 6.792166 11.383067 9.667597 10.311028 2.532060 5.032201 0.000000 8.304710 7.386308 6.493369 4.879174 4.694017 9.260727 6.374178 7.020531 7.564956 6.929708 8.528306 7.485928 9.234787 3.435943 9.297022 8.388910 9.597293 3.924913 2.170528 3.446173 1.095436 2.181229 6.918610 8.836027 6.948458 10.152181 8.924491 10.144685 8.607009 10.454516 8.815119 10.016140 5.019616 2.528463 4.350848 0.000000 9.625259 8.908152 8.127591 6.076197 5.351850 9.562146 7.520672 8.248814 8.443009 8.342799 9.459747 7.942997 10.707511 3.915344 9.943124 8.573019 10.903818 3.437431 3.442088 2.179206 2.182562 1.095647 7.739809 10.010269 7.274726 11.608820 10.609071 10.829347 8.472349 11.845094 10.110412 11.106458 4.357775 4.361040 2.511833 2.508474 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.965375"
                                 y3="-1.619859"
                                 z3="-0.385372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.06732"
                                 y3="0.391002"
                                 z3="1.823278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.311256"
                                 y3="-2.874775"
                                 z3="0.690352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.540387"
                                 y3="-0.786357"
                                 z3="0.34734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.391858"
                                 y3="-0.398528"
                                 z3="-0.551832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.915883"
                                 y3="4.743601"
                                 z3="-0.568458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.874647"
                                 y3="-0.547911"
                                 z3="-0.094261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.456864"
                                 y3="0.626308"
                                 z3="0.748649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.241986"
                                 y3="2.029611"
                                 z3="0.258417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.694375"
                                 y3="-1.82415"
                                 z3="0.144842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.869159"
                                 y3="3.091094"
                                 z3="0.964147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.437736"
                                 y3="2.356837"
                                 z3="-0.865006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.947447"
                                 y3="-2.739008"
                                 z3="-0.216652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.77432"
                                 y3="-0.610573"
                                 z3="-0.208735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.683533"
                                 y3="4.414616"
                                 z3="0.517132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.30598"
                                 y3="3.715876"
                                 z3="-1.230598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.806425"
                                 y3="-3.760543"
                                 z3="-1.347787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.710474"
                                 y3="-0.145568"
                                 z3="-1.166706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.216381"
                                 y3="-1.249195"
                                 z3="0.983595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.092603"
                                 y3="-0.308957"
                                 z3="-0.934571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.596364"
                                 y3="-1.409555"
                                 z3="1.204723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.536725"
                                 y3="-0.940434"
                                 z3="0.250644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.922649"
                                 y3="-0.29225"
                                 z3="-1.170177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.486679"
                                 y3="2.865266"
                                 z3="1.838572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.099125"
                                 y3="1.588542"
                                 z3="-1.42994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.922451"
                                 y3="-2.227137"
                                 z3="-0.234564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.777965"
                                 y3="-3.201592"
                                 z3="0.771227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.160206"
                                 y3="5.254683"
                                 z3="1.033664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.310948"
                                 y3="4.004407"
                                 z3="-2.088771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.593174"
                                 y3="-4.531527"
                                 z3="-1.250332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.825753"
                                 y3="-4.262678"
                                 z3="-1.302476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.91849"
                                 y3="-3.276929"
                                 z3="-2.333516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.3349"
                                 y3="0.334174"
                                 z3="-2.07665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.471616"
                                 y3="-1.606526"
                                 z3="1.701446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.818222"
                                 y3="0.051027"
                                 z3="-1.671356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.9480"
                                 y3="-1.901577"
                                 z3="2.118093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.60934"
                                 y3="-1.070524"
                                 z3="0.432346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                        </bondArray>
                        <formula concise="C16H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.18949999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15N3O3/c1-2-22-16(21)14(15(20)12-8-10-17-11-9-12)19-18-13-6-4-3-5-7-13/h3-11,14H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,22,20,21,18,19,11,12,15,16,9,14,7,8,10,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.2,18.2,19.2,20.1,21.1/rA:37OO1O1N2N2N2CC3C3C3C3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s4;s2s7;s8;s1s3s7;s9;s9;s1;s5;s6s11;s6s12;s13;s14;s14;s18;s19;s20s21;s7;s11;s12;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2710326 0.1960604 0.1274717</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= 13203 NPrTT= 68403 LenC2= 11159 LenP2D= 34899.</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= 250 RedAO= T EigKep= 1.01D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37.</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">-1006.90981099640</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.21846641838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.691344578023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1006.79100476765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.572538349270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.13631363544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.345308867787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.21736665754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081053022106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.26719146456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049824807022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27146558832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004274123753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27215792294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000692334621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27230879472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150871785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27237526974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066475016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27238424514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008975406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27232945145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054793697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27232739287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002058573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27233022074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002827866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27233019941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27233027229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27233028727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27233028762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.27233028762</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">-1007.27233028767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1007.27233029</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.002537905556e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.640068590035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.984882150028e+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=500327036.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209536 IEndB=      209536 NGot=   939524096 MDV=   447103561</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103561 LenY=   447040620</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=  31375 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523472 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=500128573.</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= 31375 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 7.76D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.62D+02 4.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.49D-01 8.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.05D-03 3.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.22D-07 5.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.28D-11 4.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.94D-15 3.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 551 with 114 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 218.35 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">287.022 15.369 206.759 22.671 -21.898 161.279</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">525.601 21.493 359.183 93.240 -82.722 359.776</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">PT3195.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-22T07:35:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.81073 -18.78228 -18.76888 -14.06564 -14.06325 -14.01652 -10.03873 -10.01813 -9.96409 -9.96015 -9.95392 -9.95192 -9.95130 -9.95104 -9.93543 -9.93281 -9.92990 -9.92892 -9.92701 -9.92642 -9.92403 -9.89704 -1.01515 -0.98014 -0.96589 -0.93858 -0.87973 -0.80362 -0.76773 -0.75203 -0.71193 -0.70908 -0.69634 -0.68706 -0.62543 -0.61793 -0.59086 -0.58201 -0.56529 -0.53784 -0.53081 -0.49869 -0.48410 -0.48072 -0.46440 -0.45105 -0.44646 -0.43598 -0.42475 -0.41769 -0.41207 -0.40362 -0.40238 -0.39778 -0.39532 -0.39287 -0.38221 -0.37902 -0.37501 -0.35832 -0.35418 -0.34963 -0.34073 -0.33549 -0.33102 -0.32493 -0.32191 -0.31751 -0.29984 -0.27441 -0.26139 -0.25691 -0.24802 -0.24556 -0.23721 -0.22667 -0.21586 -0.20104</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.13556 -0.11531 -0.06593 -0.05607 -0.05388 -0.03801 -0.02886 0.04689 0.07317 0.08320 0.08575 0.08979 0.09138 0.10217 0.10860 0.11680 0.11983 0.12498 0.13108 0.13493 0.13792 0.14200 0.14343 0.15045 0.15602 0.15866 0.16168 0.16795 0.18027 0.18880 0.19475 0.19759 0.20267 0.20724 0.21446 0.22242 0.23969 0.24838 0.24997 0.25472 0.25861 0.26247 0.26366 0.26758 0.27011 0.27545 0.28094 0.29109 0.29667 0.30074 0.30230 0.31070 0.31764 0.32216 0.33015 0.33380 0.33631 0.34137 0.34740 0.35311 0.35986 0.36726 0.37123 0.37535 0.37644 0.38634 0.39104 0.39553 0.39642 0.40583 0.41521 0.41659 0.42243 0.42962 0.43840 0.44857 0.44900 0.45338 0.46284 0.46664 0.47819 0.48579 0.50207 0.50470 0.53059 0.53622 0.56028 0.56721 0.58297 0.58848 0.60316 0.61018 0.61688 0.61947 0.62179 0.63304 0.64501 0.65485 0.66588 0.67217 0.68169 0.70212 0.71614 0.74288 0.75960 0.77899 0.79870 0.81875 0.83794 0.84323 0.86886 0.87242 0.88081 0.88874 0.89553 0.91444 0.91701 0.92908 0.93405 0.94578 0.96496 0.98065 0.99464 1.01197 1.02277 1.02692 1.04032 1.04657 1.06820 1.08081 1.08962 1.11695 1.12681 1.14666 1.15704 1.18057 1.22947 1.23862 1.25447 1.29563 1.30410 1.33769 1.36182 1.46048 1.47370 1.49878 1.50822 1.66824 1.68436 1.73370 22.25587 22.28869 22.46332 22.48262 22.49672 22.50181 22.52118 22.53671 22.60738 22.61326 22.62388 22.64150 22.65071 22.66504 22.70620 22.74877 31.40649 31.49138 31.54947 41.50693 41.52600 41.53601</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.265199 -0.171121 -0.199023 -0.063045 -0.099953 0.006020 -0.383862 0.148989 0.316415 0.228959 -0.278769 -0.274675 -0.254564 0.175885 -0.334813 -0.361922 -0.663147 -0.335515 -0.281239 -0.202699 -0.197840 -0.228062 0.272193 0.272873 0.269893 0.227495 0.238759 0.249121 0.244923 0.219634 0.251852 0.226578 0.250508 0.287828 0.236141 0.235773 0.235608</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N N C C C C C C C C C C C C C C C C</array>
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