<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063634</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.4970"
                        y3="-0.2732"
                        z3="2.0087"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8299"
                        y3="-2.1460"
                        z3="0.5501"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.1798"
                        y3="-0.9653"
                        z3="-0.1947"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.8605"
                        y3="-0.6025"
                        z3="-1.8371"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1436"
                        y3="-1.5032"
                        z3="0.0794"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2383"
                        y3="-0.4612"
                        z3="-0.1233"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8949"
                        y3="-0.3782"
                        z3="0.8525"/>
                  <atom elementType="C" id="a8" x3="3.2301" y3="0.1408" z3="0.4761"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.6561"
                        y3="0.0068"
                        z3="-0.8523"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6343"
                        y3="-0.9912"
                        z3="0.1785"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7016"
                        y3="-1.0433"
                        z3="-1.4732"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7982"
                        y3="-0.0699"
                        z3="0.0254"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0469"
                        y3="0.7528"
                        z3="1.4327"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.9174"
                        y3="0.4971"
                        z3="-1.2082"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.3007"
                        y3="1.2357"
                        z3="1.0613"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.7358"
                        y3="1.1085"
                        z3="-0.2567"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5674"
                        y3="1.2241"
                        z3="-0.3826"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.0588"
                        y3="-0.5509"
                        z3="0.2971"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.6562"
                        y3="2.0837"
                        z3="-0.5270"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.1477"
                        y3="0.3089"
                        z3="0.1527"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.9465"
                        y3="1.6263"
                        z3="-0.2594"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.3222"
                        y3="-2.3573"
                        z3="-0.5854"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.1747"
                        y3="-1.8839"
                        z3="1.1074"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.0384"
                        y3="0.3908"
                        z3="0.5370"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.2098"
                        y3="-0.1200"
                        z3="-1.1648"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.0367"
                        y3="-1.5260"
                        z3="-2.2063"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7256"
                        y3="0.8615"
                        z3="2.4647"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2714"
                        y3="0.4055"
                        z3="-2.2323"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.9394"
                        y3="1.7118"
                        z3="1.7997"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.7129"
                        y3="1.4854"
                        z3="-0.5443"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.5838"
                        y3="1.6228"
                        z3="-0.6020"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.2379"
                        y3="-1.5721"
                        z3="0.6184"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.5003"
                        y3="3.1097"
                        z3="-0.8480"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.1524"
                        y3="-0.0472"
                        z3="0.3609"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.7943"
                        y3="2.2956"
                        z3="-0.3720"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H14N2O2/c20-16(13-6-2-1-3-7-13)10-11-19-12-18-15-9-5-4-8-14(15)17(19)21/h1-9,12H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,6,5,11,12,8,9,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:35O1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s4s8;s2s6;s3s4;s10;s8;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s5;s5;s6;s6;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-2765.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=000063634.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000063634</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 10 5 7 11 9 11 6 22 23 10 24 25 8 9 13 14 12 26 17 18 15 27 16 28 16 29 30 19 31 20 32 21 33 21 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2273 1.2288 1.4546 1.3974 1.3831 1.405 1.2922 1.5249 1.097 1.0967 1.5234 1.0963 1.0963 1.4811 1.4015 1.3989 1.3993 1.4923 1.1011 1.3763 1.3763 1.394 1.0863 1.396 1.0874 1.3938 1.0862 1.086 1.3947 1.0838 1.3949 1.0854 1.3949 1.0863 1.3949 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">5 5 7 9 3 3 3 6 6 22 5 5 5 10 10 24 1 1 3 7 7 9 4 4 8 2 2 6 3 3 4 10 10 17 8 8 15 9 9 16 13 13 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">7 11 11 11 6 22 23 22 23 23 10 24 25 24 25 25 3 8 8 9 13 13 8 14 14 6 12 12 4 26 26 17 18 18 15 27 27 16 28 28 16 29 29 15 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">118.6682 119.7739 121.558 117.2833 112.0494 108.7748 109.3179 109.5485 109.966 107.0487 113.1902 108.6689 108.6802 108.5509 108.6807 109.0 125.1727 120.113 114.7143 118.7765 120.3904 120.8331 122.2572 118.9538 118.789 122.1903 119.1488 118.6594 125.4108 114.3514 120.2375 118.6909 118.5777 122.7314 119.6403 121.3813 118.9784 120.5659 120.2295 119.2046 120.0739 119.9738 119.9523 120.0977 119.9285 119.9738 118.6366 123.9242 117.4392 118.6285 122.5722 118.7992 120.0109 120.0447 119.9444 120.007 120.0121 119.9809 119.9856 120.0097 120.0047</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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">7 7 7 11 11 11 5 5 11 11 5 5 7 7 11 11 9 9 3 3 3 22 22 22 23 23 23 5 5 24 24 25 25 1 1 3 3 7 7 13 13 7 7 9 9 4 4 8 8 2 2 6 6 10 10 18 18 10 10 17 17 8 8 27 27 9 9 28 28 13 13 29 29 12 12 31 31 12 12 32 32 17 17 33 33 18 18 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">5 5 5 5 5 5 7 7 7 7 11 11 11 11 9 9 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">6 22 23 6 22 23 1 8 1 8 4 26 4 26 8 14 3 26 10 24 25 10 24 25 10 24 25 2 12 2 12 2 12 9 13 9 13 4 14 4 14 15 27 15 27 16 28 16 28 17 18 17 18 19 31 19 31 20 32 20 32 16 29 16 29 15 30 15 30 14 30 14 30 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">89.986 -148.7501 -32.1796 -90.0061 31.2578 147.8283 -0.0213 -179.9596 179.9706 0.0323 179.9777 0.1712 -0.0142 -179.8207 0.0308 -179.9761 -0.0186 179.7774 -179.0809 -58.4117 60.0777 60.102 -179.2288 -60.7395 -57.2857 63.3835 -178.1272 0.1896 179.7425 -120.5466 59.0063 121.0307 -59.4164 -179.9613 0.0288 -0.0196 179.9705 -0.0113 179.9955 179.9986 0.0054 179.9997 0.0006 -0.0103 179.9906 -179.9959 0.0049 -0.0025 179.9983 179.5639 -0.503 -0.0029 179.9303 179.9175 -0.0423 -0.0127 -179.9725 -179.9198 0.0473 0.0105 179.9776 0.0122 -179.9963 -179.9887 0.0029 0.0045 -179.9986 -179.9963 0.0006 -0.0094 179.9938 179.9991 0.0022 0.0069 -179.9847 179.9693 -0.0223 -0.0025 179.9859 -179.9709 0.0176 0.0005 -179.99 179.9922 0.0016 -0.0028 179.9878 -179.9912 -0.0007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">197</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 9899 LenP2D= 31767.</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= 238 RedAO= T EigKep= 6.78D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 197</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="99">0.00182 0.00328 0.00461 0.00867 0.01315 0.01576 0.01748 0.01899 0.01906 0.02004 0.02119 0.02124 0.02135 0.02155 0.02155 0.02156 0.02156 0.02158 0.02159 0.02170 0.02207 0.02264 0.02278 0.02289 0.02351 0.02427 0.03253 0.04210 0.04369 0.04561 0.05370 0.05458 0.09162 0.09429 0.12408 0.12830 0.14413 0.15937 0.15999 0.16000 0.16000 0.16001 0.16003 0.16008 0.16018 0.16067 0.21919 0.21978 0.22002 0.22006 0.22302 0.22516 0.23307 0.23426 0.24339 0.24596 0.24937 0.25000 0.25044 0.25314 0.25987 0.26580 0.29982 0.30222 0.33125 0.33567 0.33797 0.34069 0.34113 0.34173 0.34362 0.35124 0.35245 0.35252 0.35261 0.35271 0.35277 0.35334 0.35451 0.35762 0.38405 0.39725 0.42001 0.42481 0.42602 0.43342 0.44826 0.45166 0.45976 0.46261 0.46470 0.46491 0.46996 0.47856 0.49375 0.52153 0.66041 0.86736 0.91844</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.54414328D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00098616 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">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 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 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">2.39875 2.39683 2.80638 2.70568 2.64019 2.66665 2.49379 2.91175 2.08339 2.08317 2.89350 2.09024 2.09545 2.78653 2.71200 2.68320 2.68778 2.83566 2.07066 2.68621 2.68770 2.65364 2.06910 2.65369 2.06744 2.69198 2.06935 2.07025 2.66651 2.06924 2.66078 2.06953 2.67332 2.06985 2.67685 2.06990 2.07071 2.05887 2.10276 2.12155 2.03817 1.95153 1.89391 1.89121 1.93148 1.91149 1.88248 1.94485 1.90399 1.92700 1.92251 1.90077 1.86300 2.10055 2.19348 1.98916 2.09386 2.09399 2.09533 2.12932 2.07160 2.08226 2.09937 2.11039 2.07338 2.19423 2.01311 2.07584 2.13746 2.06509 2.08064 2.09396 2.06382 2.12540 2.09481 2.06008 2.12830 2.09576 2.09576 2.09166 2.10424 2.09013 2.08881 2.09923 2.10198 2.08196 2.10244 2.06072 2.12002 2.09588 2.09336 2.09395 2.09405 2.09486 2.09427 2.09413 2.09376 2.09530 1.28751 -2.86050 -0.82085 -1.85810 0.27709 2.31673 -0.01449 3.12749 3.13116 -0.01005 -3.13707 0.00108 0.00037 3.13852 -0.00206 3.13561 0.00609 -3.13194 3.01477 -1.14197 0.90010 0.90122 3.02766 -1.21345 -1.17190 0.95455 2.99662 -0.06875 3.08223 -2.18443 0.96655 2.06116 -1.07105 -3.12778 0.01199 0.01341 -3.13000 -0.00800 3.13754 3.13542 -0.00223 -3.13921 0.00342 0.00057 -3.13999 -3.13564 0.00355 0.00214 3.14133 3.13638 -0.00667 -0.01466 3.12547 3.13855 -0.00766 -0.00157 3.13541 -3.13930 0.00309 0.00088 -3.13992 0.00119 -3.13985 -3.14147 0.00067 -0.00040 3.14005 -3.13950 0.00095 -0.00129 3.14144 3.13975 -0.00070 0.00105 3.13973 -3.13599 0.00270 0.00032 -3.14062 3.14109 0.00016 0.00017 3.14005 -3.13851 0.00137 -0.00085 -3.14073 3.14009 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">0.00000 0.00002 0.00000 -0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="187">0.00002 0.00001 0.00002 -0.00006 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00008 0.00009 0.00000 0.00001 -0.00001 -0.00003 -0.00007 -0.00001 -0.00001 0.00001 0.00012 0.00003 -0.00006 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00053 -0.00059 -0.00059 -0.00058 -0.00064 -0.00065 -0.00006 -0.00002 -0.00001 0.00003 -0.00003 0.00013 -0.00009 0.00008 -0.00003 -0.00005 0.00008 -0.00009 0.00067 0.00059 0.00069 0.00078 0.00069 0.00079 0.00079 0.00070 0.00080 0.00006 0.00014 0.00018 0.00026 0.00003 0.00011 0.00005 0.00006 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00005 0.00007 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="187">0.00001 0.00003 0.00003 -0.00001 -0.00006 -0.00001 0.00003 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00002 -0.00004 0.00009 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00012 0.00019 0.00017 0.00026 0.00033 0.00030 -0.00005 -0.00009 -0.00019 -0.00023 0.00019 -0.00026 0.00033 -0.00012 0.00003 0.00010 -0.00021 0.00025 0.00063 0.00058 0.00061 0.00062 0.00058 0.00060 0.00055 0.00050 0.00053 0.00017 0.00008 0.00021 0.00013 0.00018 0.00009 0.00002 0.00002 0.00007 0.00007 0.00003 -0.00004 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00005 0.00003 -0.00019 -0.00020 -0.00010 -0.00011 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">0.00002 0.00004 0.00004 -0.00007 -0.00007 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00003 0.00002 -0.00009 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00006 -0.00010 0.00005 0.00009 0.00002 0.00000 -0.00004 -0.00009 -0.00001 -0.00004 0.00003 0.00015 0.00000 -0.00004 0.00004 -0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00000 0.00007 -0.00001 0.00002 -0.00002 -0.00008 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00041 -0.00040 -0.00043 -0.00032 -0.00031 -0.00034 -0.00011 -0.00011 -0.00019 -0.00020 0.00016 -0.00013 0.00025 -0.00004 0.00000 0.00005 -0.00013 0.00016 0.00130 0.00117 0.00129 0.00140 0.00127 0.00139 0.00133 0.00120 0.00133 0.00023 0.00022 0.00040 0.00039 0.00021 0.00020 0.00007 0.00008 0.00008 0.00009 0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00005 0.00004 -0.00014 -0.00013 -0.00013 -0.00012 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00002 0.00004 0.00003 0.00005 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">2.39878 2.39687 2.80642 2.70561 2.64013 2.66662 2.49378 2.91175 2.08338 2.08314 2.89348 2.09023 2.09542 2.78651 2.71196 2.68322 2.68780 2.83556 2.07067 2.68618 2.68769 2.65359 2.06909 2.65366 2.06744 2.69200 2.06935 2.07024 2.66651 2.06922 2.66076 2.06952 2.67331 2.06984 2.67685 2.06990 2.07069 2.05885 2.10279 2.12154 2.03819 1.95147 1.89381 1.89125 1.93157 1.91151 1.88248 1.94481 1.90390 1.92700 1.92248 1.90080 1.86315 2.10055 2.19343 1.98920 2.09383 2.09404 2.09532 2.12930 2.07160 2.08227 2.09930 2.11039 2.07346 2.19422 2.01313 2.07582 2.13738 2.06514 2.08067 2.09396 2.06381 2.12541 2.09481 2.06009 2.12828 2.09578 2.09577 2.09163 2.10422 2.09015 2.08881 2.09922 2.10201 2.08194 2.10241 2.06074 2.12003 2.09587 2.09338 2.09393 2.09407 2.09487 2.09425 2.09413 2.09375 2.09530 1.28709 -2.86090 -0.82128 -1.85842 0.27678 2.31639 -0.01459 3.12738 3.13097 -0.01025 -3.13691 0.00095 0.00062 3.13848 -0.00206 3.13566 0.00595 -3.13179 3.01607 -1.14080 0.90139 0.90262 3.02893 -1.21206 -1.17056 0.95575 2.99794 -0.06852 3.08245 -2.18404 0.96694 2.06137 -1.07084 -3.12771 0.01208 0.01349 -3.12991 -0.00798 3.13751 3.13542 -0.00227 -3.13921 0.00341 0.00057 -3.13999 -3.13563 0.00355 0.00219 3.14137 3.13625 -0.00680 -0.01479 3.12535 3.13855 -0.00768 -0.00158 3.13538 -3.13929 0.00310 0.00089 -3.13990 0.00121 -3.13981 -3.14144 0.00072 -0.00043 3.14003 -3.13951 0.00095 -0.00130 3.14143 3.13972 -0.00074 0.00105 3.13972 -3.13596 0.00271 0.00033 -3.14062 3.14109 0.00014 0.00018 3.14006 -3.13849 0.00139 -0.00087 -3.14075 3.14008 0.00020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000046 0.000007 0.004603 0.000986</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.896181e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">7 10 5 7 11 9 11 6 22 23 10 24 25 8 9 13 14 12 26 17 18 15 27 16 28 16 29 30 19 31 20 32 21 33 21 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2694 1.2683 1.4851 1.4318 1.3971 1.4111 1.3197 1.5408 1.1025 1.1024 1.5312 1.1061 1.1089 1.4746 1.4351 1.4199 1.4223 1.5006 1.0957 1.4215 1.4223 1.4042 1.0949 1.4043 1.094 1.4245 1.0951 1.0955 1.4111 1.095 1.408 1.0952 1.4147 1.0953 1.4165 1.0953 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">5 5 7 9 3 3 3 6 6 22 5 5 5 10 10 24 1 1 3 7 7 9 4 4 8 2 2 6 3 3 4 10 10 17 8 8 15 9 9 16 13 13 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">7 11 11 11 6 22 23 22 23 23 10 24 25 24 25 25 3 8 8 9 13 13 8 14 14 6 12 12 4 26 26 17 18 18 15 27 27 16 28 28 16 29 29 15 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">117.9644 120.4794 121.5558 116.7788 111.8144 108.5128 108.3582 110.6654 109.5204 107.8584 111.4317 109.0906 110.4092 110.1518 108.9062 106.7419 120.3525 125.677 113.9705 119.9694 119.9769 120.0537 122.0008 118.6941 119.3047 120.2852 120.9164 118.7962 125.7201 115.3427 118.9369 122.4672 118.321 119.2117 119.9752 118.2484 121.7764 120.0239 118.0336 121.9424 120.0783 120.0784 119.8434 120.5642 119.7557 119.6801 120.2772 120.4347 119.2875 120.461 118.0707 121.4682 120.0849 119.9405 119.9744 119.9805 120.0265 119.993 119.9845 119.9634 120.0519</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">7 7 7 11 11 11 5 5 11 11 5 5 7 7 11 11 9 9 3 3 3 22 22 22 23 23 23 5 5 24 24 25 25 1 1 3 3 7 7 13 13 7 7 9 9 4 4 8 8 2 2 6 6 10 10 18 18 10 10 17 17 8 8 27 27 9 9 28 28 13 13 29 29 12 12 31 31 12 12 32 32 17 17 33 33 18 18 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">5 5 5 5 5 5 7 7 7 7 11 11 11 11 9 9 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">6 22 23 6 22 23 1 8 1 8 4 26 4 26 8 14 3 26 10 24 25 10 24 25 10 24 25 2 12 2 12 2 12 9 13 9 13 4 14 4 14 15 27 15 27 16 28 16 28 17 18 17 18 19 31 19 31 20 32 20 32 16 29 16 29 15 30 15 30 14 30 14 30 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">73.7686 -163.8943 -47.0313 -106.4611 15.876 132.7391 -0.83 179.1918 179.4023 -0.5759 -179.7406 0.0617 0.0213 179.8237 -0.1179 179.6574 0.3488 -179.4471 172.7336 -65.4301 51.5717 51.6361 173.4724 -69.5258 -67.1446 54.6917 171.6935 -3.9392 176.5989 -125.1588 55.3792 118.0955 -61.3664 -179.2086 0.6872 0.7682 -179.3359 -0.4582 179.7678 179.6461 -0.128 -179.8632 0.1959 0.0325 -179.9083 -179.6588 0.2036 0.1228 179.9852 179.7015 -0.3824 -0.8401 179.0761 179.8257 -0.4386 -0.0897 179.646 -179.8684 0.177 0.0506 -179.9041 0.0684 -179.9002 -179.9929 0.0385 -0.023 179.9114 -179.8799 0.0545 -0.074 179.9915 179.8946 -0.0398 0.0599 179.8934 -179.6788 0.1547 0.0184 -179.9442 179.9715 0.0089 0.0098 179.9116 -179.8236 0.0782 -0.049 -179.9506 179.9136</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.4970"
                                 y3="-0.2732"
                                 z3="2.0087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.8299"
                                 y3="-2.1460"
                                 z3="0.5501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.1798"
                                 y3="-0.9653"
                                 z3="-0.1947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.8605"
                                 y3="-0.6025"
                                 z3="-1.8371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1436"
                                 y3="-1.5032"
                                 z3="0.0794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2383"
                                 y3="-0.4612"
                                 z3="-0.1233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.8949"
                                 y3="-0.3782"
                                 z3="0.8525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="3.2301" y3="0.1408" z3="0.4761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.6561"
                                 y3="0.0068"
                                 z3="-0.8523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.6343"
                                 y3="-0.9912"
                                 z3="0.1785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.7016"
                                 y3="-1.0433"
                                 z3="-1.4732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7982"
                                 y3="-0.0699"
                                 z3="0.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.0469"
                                 y3="0.7528"
                                 z3="1.4327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.9174"
                                 y3="0.4971"
                                 z3="-1.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.3007"
                                 y3="1.2357"
                                 z3="1.0613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.7358"
                                 y3="1.1085"
                                 z3="-0.2567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.5674"
                                 y3="1.2241"
                                 z3="-0.3826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.0588"
                                 y3="-0.5509"
                                 z3="0.2971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.6562"
                                 y3="2.0837"
                                 z3="-0.5270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.1477"
                                 y3="0.3089"
                                 z3="0.1527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.9465"
                                 y3="1.6263"
                                 z3="-0.2594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.3222"
                                 y3="-2.3573"
                                 z3="-0.5854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.1747"
                                 y3="-1.8839"
                                 z3="1.1074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.0384"
                                 y3="0.3908"
                                 z3="0.5370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.2098"
                                 y3="-0.1200"
                                 z3="-1.1648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.0367"
                                 y3="-1.5260"
                                 z3="-2.2063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.7256"
                                 y3="0.8615"
                                 z3="2.4647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.2714"
                                 y3="0.4055"
                                 z3="-2.2323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.9394"
                                 y3="1.7118"
                                 z3="1.7997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.7129"
                                 y3="1.4854"
                                 z3="-0.5443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.5838"
                                 y3="1.6228"
                                 z3="-0.6020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.2379"
                                 y3="-1.5721"
                                 z3="0.6184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.5003"
                                 y3="3.1097"
                                 z3="-0.8480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.1524"
                                 y3="-0.0472"
                                 z3="0.3609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.7943"
                                 y3="2.2956"
                                 z3="-0.3720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N2O2/c20-16(13-6-2-1-3-7-13)10-11-19-12-18-15-9-5-4-8-14(15)17(19)21/h1-9,12H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,6,5,11,12,8,9,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:35O1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s4s8;s2s6;s3s4;s10;s8;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s5;s5;s6;s6;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.935277 0.000000 2.331221 4.245759 0.000000 4.093623 6.360957 2.377783 0.000000 2.815434 2.801956 1.454598 3.675439 0.000000 3.473130 2.413547 2.471118 4.444911 1.524867 0.000000 1.227252 5.053741 1.397384 2.866469 2.453322 3.282684 0.000000 2.350297 6.477540 2.424285 2.457640 3.773852 4.548437 1.481147 0.000000 3.595196 6.976351 2.740343 1.405011 4.193553 4.970474 2.481208 1.401456 0.000000 4.575237 1.228784 3.832402 5.865710 2.544710 1.523417 4.619924 5.980065 6.451952 0.000000 3.571910 5.083717 1.383084 1.292199 2.454962 3.286956 2.426644 2.745574 2.303974 4.640135 0.000000 5.658087 2.350129 5.062674 6.934757 3.925986 2.593900 5.761122 7.045887 7.506186 1.492279 5.782829 0.000000 2.808281 7.514812 3.717601 3.733092 4.947853 5.641655 2.499379 1.398853 2.435255 7.018047 4.143750 8.012673 0.000000 4.758250 8.372470 4.139499 2.415672 5.592212 6.323606 3.761401 2.410560 1.399263 7.820879 3.575532 8.820711 2.792401 0.000000 4.200295 8.820651 4.837743 4.211209 6.173014 6.858664 3.774618 2.414260 2.806558 8.288706 4.956920 9.250279 1.393967 2.417246 0.000000 5.000856 9.198582 5.006159 3.700343 6.442149 7.149813 4.265339 2.784236 2.427681 8.640412 4.731267 9.610690 2.415156 1.396045 1.393778 0.000000 5.797273 3.573711 5.231127 6.838855 4.401592 2.886551 5.824908 6.936635 7.340394 2.468413 5.838910 1.376288 7.841875 8.555815 8.984886 9.304770 0.000000 6.781239 2.752517 6.271660 8.201999 5.011333 3.844607 6.977982 8.319637 8.808044 2.467008 7.005671 1.376334 9.268387 10.143412 10.540170 10.935433 2.415966 0.000000 7.060214 4.731372 6.592854 8.089055 5.796303 4.280366 7.133084 8.183813 8.574011 3.747108 7.148080 2.383129 9.019738 9.728060 10.118382 10.441156 1.394722 2.789685 0.000000 7.888283 4.146355 7.445571 9.270255 6.272025 4.977091 8.102175 9.384880 9.859806 3.746319 8.129176 2.383243 10.284227 11.150063 11.521735 11.917405 2.789639 1.394923 2.415881 0.000000 8.009873 4.959711 7.583187 9.220626 6.601682 5.152022 8.169571 9.325109 9.756241 4.244259 8.191063 2.751981 10.173212 10.963560 11.331210 11.693770 2.416001 2.416175 1.394883 1.394937 0.000000 3.792402 2.760900 2.084782 3.843911 1.096970 2.155915 3.301504 4.470584 4.635415 2.792056 2.571099 4.205693 5.730138 5.999074 6.873011 6.987072 4.837239 5.145607 6.205598 6.449020 6.899862 0.000000 2.490236 2.725686 2.091402 4.418654 1.096669 2.161005 2.572032 4.011311 4.700021 2.776581 3.299486 4.194171 4.987977 6.079527 6.301907 6.763818 4.836339 5.127173 6.204591 6.434015 6.892265 1.763926 0.000000 3.005836 3.105640 2.700889 4.671661 2.144132 1.096294 3.048795 4.276248 4.910798 2.141341 3.688516 2.844376 5.176253 6.207139 6.416614 6.858195 2.817072 4.136178 4.133580 5.124387 5.123491 3.053650 2.499119 0.000000 4.173888 3.109708 2.714003 4.153569 2.144308 1.096336 3.711513 4.740599 4.877573 2.143046 3.069828 2.849368 5.928042 6.158350 7.012849 7.111625 2.824309 4.139762 4.140140 5.128608 5.128902 2.475692 3.057069 1.785054 0.000000 4.421268 4.788814 2.093179 2.077356 2.572558 3.263175 3.377900 3.845061 3.323259 4.410161 1.101148 5.520595 5.243716 4.488760 6.040355 5.729142 5.664510 6.661303 6.946876 7.781217 7.905220 2.272660 3.546292 3.937748 2.847511 0.000000 2.542074 7.462260 4.109830 4.625708 5.123687 5.752181 2.736331 2.172432 3.426052 7.007677 4.819948 7.963998 1.086312 3.878578 2.142545 3.392334 7.837502 9.157459 8.983241 10.155430 10.077458 6.004038 4.959014 5.160744 6.204417 5.894793 0.000000 5.717763 8.937727 4.772012 2.642856 6.189452 6.897481 4.640143 3.401823 2.161610 8.382292 3.926669 9.358465 3.879722 1.087422 3.396747 2.147760 9.067297 10.678277 10.211838 11.665908 11.455303 6.452418 6.786380 6.890778 6.589511 4.654466 4.965807 0.000000 4.870198 9.661508 5.813629 5.297351 7.092147 7.742043 4.650083 3.400039 3.892761 9.134705 6.021744 10.057010 2.153120 3.401094 1.086206 2.152720 9.766244 11.328637 10.854427 12.279199 12.063243 7.839255 7.126749 7.213123 7.953289 7.111108 2.462955 4.290649 0.000000 6.067627 10.268876 6.061629 4.568549 7.505486 8.196833 5.351372 3.870279 3.409567 9.696707 5.689491 10.640805 3.398939 2.154372 2.152815 1.086044 10.284891 11.976118 11.384845 12.933097 12.663389 8.016275 7.843426 7.902532 8.107497 6.637019 4.285708 2.468491 2.478688 0.000000 5.202259 3.948639 4.585721 6.009812 4.023774 2.526377 5.116476 6.095905 6.450617 2.728503 5.121692 2.175691 6.990214 7.609381 8.067326 8.342630 1.083774 3.414524 2.124358 3.872633 3.380109 4.577806 4.585058 2.281098 2.289535 5.059322 7.056398 8.114423 8.855564 9.297894 0.000000 6.998497 2.476387 6.497400 8.517845 5.123198 4.216754 7.235816 8.640677 9.152001 2.703644 7.267123 2.163560 9.606027 10.523696 10.915218 11.330203 3.407537 1.085431 3.874944 2.140741 3.391520 5.121502 5.096306 4.636313 4.638317 6.881254 9.469718 11.067194 11.709462 12.390391 4.329089 0.000000 7.454687 5.689227 7.021108 8.303019 6.412468 4.890517 7.480356 8.386101 8.726676 4.620935 7.490117 3.371295 9.154846 9.780005 10.159572 10.446635 2.154620 3.875973 1.086288 3.399972 2.153699 6.885751 6.889880 4.614693 4.621549 7.347997 9.148432 10.233040 10.860561 11.334304 2.438106 4.961213 0.000000 8.807862 4.808822 8.401021 10.266340 7.163969 5.948313 9.066690 10.384841 10.876509 4.619268 9.096673 3.371014 11.278877 12.183530 12.538584 12.954643 3.875722 2.154285 3.400017 1.086083 2.153966 7.272116 7.253897 6.132198 6.135760 8.708543 11.116771 12.699623 13.287568 13.979084 4.958647 2.461084 4.296637 0.000000 9.000673 6.024496 8.616912 10.186298 7.672448 6.207329 9.173375 10.288393 10.708882 5.330263 9.194629 3.837985 11.098144 11.878457 12.225660 12.586735 3.400163 3.400326 2.154158 2.154154 1.086005 7.973901 7.967179 6.130655 6.135984 8.904709 10.989623 12.353716 12.930747 13.532574 4.270114 4.285134 2.480276 2.480744 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8582331 0.1179485 0.1156643</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="238">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="238">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2804 2.7602 -1.9523</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6152</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.2618 -120.3245 -129.4917</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7614 5.0786 1.9620</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.0975 -4.9651 -14.1324 -2.7614 5.0786 1.9620</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.9371 15.0631 4.5469 -1.6718 81.6867 18.8084 7.0705 2.7687 -7.6147 8.2079</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8990.9067 -1004.5598 -816.7612 142.5672 -24.1774 -121.5797 -3.2997 30.0594 12.8913 -1893.2979 -1980.1557 -290.3018 -25.5996 51.9249 51.3142</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="1.223119"
                                 y3="0.078635"
                                 z3="1.833371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.815666"
                                 y3="-2.247273"
                                 z3="0.12235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.218259"
                                 y3="-1.041508"
                                 z3="-0.226566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.083921"
                                 y3="-0.987049"
                                 z3="-1.763655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.151289"
                                 y3="-1.546099"
                                 z3="0.047588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.209297"
                                 y3="-0.434414"
                                 z3="-0.090048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.84097"
                                 y3="-0.217091"
                                 z3="0.764684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.204481"
                                 y3="0.218812"
                                 z3="0.410885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.780526"
                                 y3="-0.175642"
                                 z3="-0.842976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.62929"
                                 y3="-0.997111"
                                 z3="0.017161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.870292"
                                 y3="-1.372388"
                                 z3="-1.417089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.788583"
                                 y3="-0.044976"
                                 z3="-0.01705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.945593"
                                 y3="1.030263"
                                 z3="1.309984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.094889"
                                 y3="0.256955"
                                 z3="-1.172023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.242984"
                                 y3="1.447739"
                                 z3="0.971769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.816183"
                                 y3="1.059316"
                                 z3="-0.273167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.617601"
                                 y3="1.361835"
                                 z3="-0.127782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.103872"
                                 y3="-0.580163"
                                 z3="0.063178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.741254"
                                 y3="2.214763"
                                 z3="-0.159426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.224343"
                                 y3="0.271969"
                                 z3="0.032335">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.0455"
                                 y3="1.672689"
                                 z3="-0.079665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.364787"
                                 y3="-2.374641"
                                 z3="-0.647684">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.173451"
                                 y3="-1.950812"
                                 z3="1.072734">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.040119"
                                 y3="0.325318"
                                 z3="0.695862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-1.100893"
                                 y3="0.084111"
                                 z3="-1.064197">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.301077"
                                 y3="-2.011065"
                                 z3="-2.101742">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.478092"
                                 y3="1.312504"
                                 z3="2.258998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="5.513763"
                                 y3="-0.056088"
                                 z3="-2.133002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.816679"
                                 y3="2.072223"
                                 z3="1.664618">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="6.828807"
                                 y3="1.388829"
                                 z3="-0.530454">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.613908"
                                 y3="1.795799"
                                 z3="-0.185068">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-5.213887"
                                 y3="-1.66634"
                                 z3="0.149625">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-4.60307"
                                 y3="3.2981"
                                 z3="-0.243113">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a34"
                                 x3="-7.23409"
                                 y3="-0.147789"
                                 z3="0.095527">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-6.916634"
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                                 z3="-0.102961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N2O2/c20-16(13-6-2-1-3-7-13)10-11-19-12-18-15-9-5-4-8-14(15)17(19)21/h1-9,12H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,6,5,11,12,8,9,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:35O1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s4s8;s2s6;s3s4;s10;s8;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s5;s5;s6;s6;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.964798 0.000000 2.344799 4.224708 0.000000 4.187704 6.320625 2.417912 0.000000 2.778090 2.756109 1.485071 3.749629 0.000000 3.143152 2.431458 2.506039 4.640914 1.540834 0.000000 1.269364 5.120399 1.431785 2.920661 2.499918 3.175205 0.000000 2.443136 6.512065 2.437176 2.489429 3.808949 4.489886 1.474567 0.000000 3.710502 6.980920 2.773967 1.411130 4.257984 5.052940 2.519557 1.435127 0.000000 4.392824 1.268347 3.855516 5.984328 2.538267 1.531176 4.598962 5.972133 6.519232 0.000000 3.617982 5.009340 1.397130 1.319655 2.502447 3.482054 2.468949 2.766490 2.326113 4.737524 0.000000 5.343828 2.411662 5.109349 7.153282 3.935410 2.609541 5.686177 7.011110 7.615158 1.500565 5.978712 0.000000 2.931108 7.607058 3.753874 3.776146 5.001573 5.538796 2.506527 1.419887 2.473195 7.000765 4.185276 7.920520 0.000000 4.904569 8.397824 4.196208 2.437534 5.679863 6.433617 3.816221 2.465906 1.422309 7.915162 3.621167 8.963326 2.842401 0.000000 4.333142 8.905979 4.881677 4.251152 6.238218 6.804549 3.793183 2.445475 2.840326 8.298269 5.003481 9.207343 1.404243 2.456775 0.000000 5.147376 9.251961 5.055348 3.724838 6.519341 7.184855 4.302170 2.827607 2.448204 8.697080 4.774076 9.671432 2.450780 1.404275 1.424534 0.000000 5.378224 3.705580 5.401052 7.287231 4.527930 3.004640 5.752000 6.938118 7.589969 2.561717 6.265402 1.421482 7.705778 8.844133 8.928962 9.439754 0.000000 6.602909 2.831720 6.345560 8.398977 5.045924 3.900312 6.989618 8.353921 8.939646 2.509884 7.173407 1.422268 9.275818 10.307338 10.582785 11.047562 2.452921 0.000000 6.641387 4.867962 6.791436 8.605725 5.937568 4.415617 7.077681 8.212416 8.877049 3.848079 7.626395 2.456476 8.889516 10.080083 10.077347 10.621086 1.411057 2.827130 0.000000 7.664581 4.239548 7.562049 9.563184 6.339368 5.066028 8.113248 9.436571 10.053056 3.812507 8.386171 2.456791 10.277889 11.383134 11.565663 12.070109 2.829938 1.408026 2.451689 0.000000 7.683328 5.083182 7.755685 9.656933 6.717031 5.275306 8.153564 9.376383 10.027450 4.336785 8.586091 2.836894 10.107708 11.282989 11.339576 11.879108 2.448191 2.445897 1.414661 1.416526 0.000000 3.833489 2.572155 2.112018 3.881287 1.102481 2.188295 3.393401 4.537206 4.696525 2.732687 2.567503 4.188964 5.831398 6.083444 6.977128 7.080728 4.981200 5.117069 6.360384 6.465398 6.998144 0.000000 2.578300 2.823547 2.109946 4.425428 1.102365 2.173592 2.675552 4.068874 4.738682 2.838120 3.272717 4.229542 5.090149 6.137474 6.395163 6.837254 4.927174 5.216026 6.303575 6.529662 6.995623 1.782155 0.000000 2.545000 3.178004 2.796312 4.977874 2.170825 1.106105 2.932511 4.255489 5.085037 2.175987 3.977092 2.863462 5.072614 6.413423 6.388531 6.963236 2.897615 4.211208 4.242631 5.226787 5.241249 3.090464 2.464532 0.000000 3.714426 3.127889 2.710555 4.375990 2.189839 1.108867 3.477080 4.553049 4.893328 2.162029 3.327741 2.887362 5.656762 6.199131 6.800692 7.030128 2.973764 4.211422 4.313991 5.242845 5.286022 2.600153 3.093143 1.777549 0.000000 4.456236 4.685078 2.112625 2.083613 2.635371 3.582558 3.424358 3.861164 3.331806 4.578825 1.095747 5.840898 5.280437 4.516780 6.078522 5.758221 6.282227 6.910697 7.624958 8.148527 8.463512 2.240888 3.500738 4.332029 3.351973 0.000000 2.605474 7.539805 4.101981 4.650275 5.121948 5.526424 2.693103 2.164844 3.453736 6.903642 4.827762 7.734838 1.094918 3.937019 2.188628 3.455813 7.486522 9.058362 8.615132 10.008896 9.813149 6.067252 5.038871 4.881819 5.789618 5.899285 0.000000 5.844646 8.903217 4.801760 2.628162 6.250433 7.036784 4.681016 3.446696 2.163924 8.474551 3.939550 9.539969 3.936174 1.094044 3.460408 2.189650 9.455857 10.855046 10.687241 11.940663 11.866820 6.491471 6.797876 7.148518 6.701915 4.644311 5.030573 0.000000 5.010356 9.775173 5.866631 5.346042 7.164055 7.663316 4.675157 3.439557 3.935333 9.136154 6.077519 9.978557 2.170808 3.444228 1.095055 2.186548 9.629278 11.351572 10.715288 12.283789 11.996393 7.958131 7.239944 7.141837 7.697520 7.158866 2.529713 4.363873 0.000000 6.223184 10.327790 6.121857 4.603233 7.594056 8.254047 5.397673 3.923111 3.440532 9.769759 5.744330 10.726060 3.439289 2.167768 2.185173 1.095528 10.454201 12.108598 11.605435 13.112927 12.885324 8.119436 7.921808 8.034607 8.054025 6.677127 4.360523 2.526913 2.511926 0.000000 4.663209 4.059758 4.768389 6.534632 4.157751 2.637386 4.979929 6.057697 6.723704 2.800264 5.627017 2.190101 6.771135 7.922605 7.949224 8.462659 1.094992 3.450615 2.168361 3.924866 3.435418 4.760790 4.644888 2.327050 2.447847 5.787310 6.581755 8.560546 8.635539 9.457789 0.000000 6.878588 2.467730 6.473364 8.542581 5.065053 4.196644 7.228390 8.630815 9.170981 2.673117 7.261307 2.165200 9.618428 10.569611 10.941643 11.369714 3.434374 1.095151 3.921971 2.189022 3.448661 4.964994 5.132158 4.656760 4.631863 6.901612 9.427272 11.085385 11.745017 12.442791 4.342616 0.000000 6.972892 5.837768 7.260878 8.931090 6.585524 5.047057 7.409310 8.418289 9.094581 4.734173 8.068215 3.448282 8.979690 10.205971 10.091806 10.657106 2.175678 3.922441 1.095316 3.444107 2.179285 7.092723 6.993144 4.734314 4.823811 8.154796 8.689553 10.824628 10.663647 11.593778 2.493401 5.017271 0.000000 8.636883 4.891935 8.505568 10.517712 7.219670 6.034461 9.099961 10.449766 11.054561 4.683127 9.310071 3.448878 11.306990 12.400574 12.609159 13.111166 3.925280 2.173896 3.443964 1.095344 2.181187 7.259377 7.352445 6.240954 6.246186 9.008267 11.025602 12.941503 13.330906 14.160442 5.020194 2.527873 4.348689 0.000000 8.666321 6.155011 8.809428 10.668563 7.801982 6.344646 9.163611 10.353149 11.013182 5.432493 9.627901 3.932663 11.031406 12.237080 12.239368 12.797893 3.440227 3.438530 2.179543 2.182173 1.095770 8.088441 8.077006 6.262457 6.310490 9.509547 10.708817 12.820400 12.858137 13.784735 4.337405 4.357728 2.509175 2.512827 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8386720 0.1175120 0.1114087</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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 9857 LenP2D= 31531.</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= 238 RedAO= T EigKep= 7.24D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 226 227 227 227 227 MxSgAt= 35 MxSgA2= 35.</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">-914.599720339505</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.424187492651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.175532846854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.877832316034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.453644823383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.937731210770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059898894735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.968279330912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030548120143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.975872482370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007593151458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.976929371486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001056889116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.976973662229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044290743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.976988836552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015174323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.977040730602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051894050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.977046486677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005756076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.977043186784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003299894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.977047333771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004146988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.977047441725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.977047442951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.977047443090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.977047443098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.977047443102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-914.977047443</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.118833831422e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.087844189214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.782856428494e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.03737952e-01 1.08594510e+00 -7.68111034e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034971901 -0.002537121 0.051298566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000392623 -0.052958447 0.015288627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006387853 -0.004015629 0.001168246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018628782 0.004932666 -0.014764005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012419200 -0.012291953 0.003480493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000812810 -0.001430244 0.001616711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041615854 0.013407826 -0.024247324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017578207 -0.007424775 0.003741788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003301889 -0.001808148 -0.014422082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001297346 0.032877325 -0.009105184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018671375 -0.009615789 -0.007875505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042706973 -0.021749911 0.001697192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004302731 0.004494518 0.010257045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015206704 0.004149347 -0.011538410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001233172 0.004139171 0.014373061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006286218 -0.000190011 -0.012448137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003655287 0.031369901 -0.009171680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031192083 -0.007254387 0.005270851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002190049 0.013723317 -0.004307552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010847095 -0.006642307 0.003070567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009682896 0.009098442 -0.001706998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000357670 -0.004652445 -0.001945012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001218135 -0.000487815 0.003490845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001106603 0.007173015 0.001292069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000221399 0.006621788 -0.005471237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003108700 0.000786685 0.000574957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006564679 -0.002195738 0.003587581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002075952 -0.002338898 -0.005443605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003300194 0.002617308 0.004576804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005560241 0.001950433 -0.002354652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007268843 -0.001836810 -0.000033885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005706939 -0.006261926 0.001350384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000507579 0.006115852 -0.001818732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005995912 -0.001958570 0.001224591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005130874 0.004193332 -0.000706376</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052958447</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013520571</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">-914.997690091738</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997703095399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013003661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997703083452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997703148404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997703182354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997703185357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997703185483</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">-914.997703185485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997703185488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-914.997703185</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.105086512673e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.050122581434e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.764918491928e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="238">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-18.763732 -18.748107 -14.072685 -14.010383 -10.016807 -10.000526 -9.990030 -9.958343 -9.952588 -9.932863 -9.931469 -9.928746 -9.928043 -9.925128 -9.924708 -9.923388 -9.921687 -9.921379 -9.921023 -9.920463 -9.918076 -0.967876 -0.958817 -0.913106 -0.848504 -0.795047 -0.785579 -0.731116 -0.710434 -0.700027 -0.693171 -0.690370 -0.634958 -0.619473 -0.588753 -0.570825 -0.557526 -0.552068 -0.513249 -0.507031 -0.491298 -0.476797 -0.462230 -0.438168 -0.435617 -0.427112 -0.418932 -0.417246 -0.409479 -0.403303 -0.394935 -0.390728 -0.390167 -0.373306 -0.368360 -0.362790 -0.353001 -0.341773 -0.332755 -0.331521 -0.329097 -0.325316 -0.323095 -0.316171 -0.313733 -0.264472 -0.246183 -0.242982 -0.241548 -0.229644 -0.221851 -0.215859 -0.210517 -0.104840 -0.083610 -0.078249 -0.054720 -0.023034 -0.016406 0.013799 0.073324 0.081428 0.085328 0.093065 0.093500 0.100602 0.109811 0.113887 0.117852 0.125689 0.127542 0.129828 0.134069 0.140270 0.147593 0.153433 0.158634 0.165242 0.172870 0.187214 0.192239 0.195633 0.200924 0.208961 0.212303 0.219276 0.228397 0.241811 0.254285 0.255809 0.257871 0.265271 0.267378 0.272024 0.276379 0.278347 0.291461 0.292557 0.295849 0.305063 0.311331 0.312213 0.320639 0.325170 0.332814 0.336608 0.341263 0.347843 0.352073 0.354322 0.357289 0.359694 0.367636 0.370025 0.372662 0.385302 0.388448 0.391893 0.399303 0.403736 0.406154 0.410576 0.417246 0.427001 0.430505 0.438341 0.448347 0.461909 0.467884 0.468534 0.484215 0.488575 0.504917 0.512299 0.520302 0.526694 0.534638 0.546314 0.578241 0.589750 0.598336 0.602708 0.609123 0.613477 0.619501 0.624176 0.637611 0.656332 0.668790 0.673863 0.698296 0.714705 0.729457 0.740879 0.771574 0.782705 0.792910 0.801715 0.815100 0.845395 0.860300 0.882385 0.885356 0.895771 0.904082 0.920965 0.937727 0.947570 0.950584 0.960719 0.971371 0.983518 0.993668 1.002750 1.027542 1.039003 1.088373 1.103948 1.115174 1.135310 1.138848 1.149503 1.165346 1.180857 1.187124 1.226891 1.239786 1.280168 1.294484 1.326494 1.390702 1.437997 1.460891 1.474767 1.522854 1.659994 1.707508 22.271567 22.320091 22.446824 22.485858 22.493706 22.534684 22.542353 22.564090 22.586287 22.595184 22.649011 22.665643 22.669033 22.675015 22.682317 22.759590 22.764677 31.474325 31.536224 41.534221 41.560967</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">29.117086 29.117431 22.044838 22.045459 15.955838 15.955944 15.955785 15.954126 15.957687 15.951949 15.953494 15.954490 15.956043 15.955516 15.955945 15.955631 15.954526 15.954877 15.955227 15.954675 15.954272 2.290129 2.611023 2.147175 2.007344 1.511806 1.614938 1.580629 1.661477 1.660303 1.629733 1.653713 1.604992 1.688742 1.637087 1.552609 1.518422 1.595623 1.307551 1.361671 1.495355 1.302879 1.366188 1.091369 1.391312 1.291570 1.459137 1.312807 1.454061 1.442749 1.433731 1.191217 1.331752 1.668218 1.710615 1.747868 1.513869 1.380162 1.282254 1.462752 1.402982 1.457606 1.302871 1.482052 1.460201 1.474904 1.202631 1.274437 1.327906 1.962042 2.340614 2.070125 1.970281 1.749286 1.733232 1.597331 1.385925 1.745346 1.701629 1.870310 1.273296 1.412807 1.575266 1.727604 1.492213 1.246164 1.671553 1.879944 1.218421 1.244522 1.308498 1.309154 1.215281 1.316180 1.458054 1.360224 1.459871 1.686405 1.365962 1.584366 1.521541 1.259577 1.621701 1.336343 1.257897 1.455805 1.330478 1.407333 1.700869 1.343713 1.452954 1.558346 1.583025 1.778516 1.361653 1.753907 1.599233 1.549866 1.633839 1.513043 1.357431 1.346436 1.754419 1.866247 1.832937 1.802814 1.531313 1.641804 1.611353 1.693710 1.590714 1.840988 1.789042 1.719671 1.659804 1.808469 1.594744 1.977246 2.128802 2.020624 1.909841 1.764218 1.989517 2.295114 2.360948 1.955230 2.054274 2.258049 1.583881 1.822515 1.956881 2.139210 2.769711 1.975156 2.410474 2.539122 2.380875 1.831908 2.286597 2.068248 2.243327 2.462600 3.077273 2.925541 2.395432 2.219929 2.215035 2.279520 2.339034 2.246042 2.433511 2.780794 2.483488 2.207010 2.438322 2.431643 2.416691 2.516208 2.573176 2.607950 2.687493 2.908319 2.554637 2.904503 2.902650 2.915083 2.670317 2.911558 2.856143 2.971117 2.895285 2.961813 2.958642 2.900696 2.905006 3.058205 2.586075 2.705235 2.717680 2.921223 2.921693 2.790942 2.671145 2.678526 2.688690 2.748745 2.825146 2.760129 2.775432 2.908453 3.597516 3.287143 2.966269 3.301860 3.404786 5.152798 5.211332 57.410526 57.409293 57.398755 57.412794 57.408972 57.406937 57.408167 57.402393 57.400302 57.405541 57.391859 57.397859 57.389536 57.391614 57.395299 57.380213 57.381560 80.074093 80.068418 105.844522 105.843357</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.105086512673D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4585.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 12:18:08 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.227551 -0.197838 -0.125653 -0.002137 -0.415910 -0.517932 0.162551 0.099894 0.057615 0.127445 -0.286238 0.299977 -0.330853 -0.341463 -0.239467 -0.212107 -0.336121 -0.357217 -0.267909 -0.234541 -0.228662 0.238545 0.285627 0.280330 0.245943 0.244055 0.276165 0.262560 0.239652 0.240070 0.258119 0.284561 0.237426 0.240429 0.240634</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="68">-10.00053 -9.99003 -9.95834 -9.95259 -9.93286 -9.93147 -9.92875 -9.92804 -9.92513 -9.92471 -9.92339 -9.92169 -9.92138 -9.92102 -9.92046 -9.91808 -0.96788 -0.95882 -0.91311 -0.84850 -0.79505 -0.78558 -0.73112 -0.71043 -0.70003 -0.69317 -0.69037 -0.63496 -0.61947 -0.58875 -0.57083 -0.55753 -0.55207 -0.51325 -0.50703 -0.49130 -0.47680 -0.46223 -0.43817 -0.43562 -0.42711 -0.41893 -0.41725 -0.40948 -0.40330 -0.39493 -0.39073 -0.39017 -0.37331 -0.36836 -0.36279 -0.35300 -0.34177 -0.33276 -0.33152 -0.32910 -0.32532 -0.32309 -0.31617 -0.31373 -0.26447 -0.24618 -0.24298 -0.24155 -0.22964 -0.22185 -0.21586 -0.21052</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.10484 -0.08361 -0.07825 -0.05472 -0.02303 -0.01641 0.01380 0.07332 0.08143 0.08533 0.09307 0.09350 0.10060 0.10981 0.11389 0.11785 0.12569 0.12754 0.12983 0.13407 0.14027 0.14759 0.15343 0.15863 0.16524 0.17287 0.18721 0.19224 0.19563 0.20092 0.20896 0.21230 0.21928 0.22840 0.24181 0.25428 0.25581 0.25787 0.26527 0.26738 0.27202 0.27638 0.27835 0.29146 0.29256 0.29585 0.30506 0.31133 0.31221 0.32064 0.32517 0.33281 0.33661 0.34126 0.34784 0.35207 0.35432 0.35729 0.35969 0.36764 0.37002 0.37266 0.38530 0.38845 0.39189 0.39930 0.40374 0.40615 0.41058 0.41725 0.42700 0.43050 0.43834 0.44835 0.46191 0.46788 0.46853 0.48422 0.48858 0.50492 0.51230 0.52030 0.52669 0.53464 0.54631 0.57824 0.58975 0.59834 0.60271 0.60912 0.61348 0.61950 0.62418 0.63761 0.65633 0.66879 0.67386 0.69830 0.71470 0.72946 0.74088 0.77157 0.78270 0.79291 0.80171 0.81510 0.84539 0.86030 0.88239 0.88536 0.89577 0.90408 0.92096 0.93773 0.94757 0.95058 0.96072 0.97137 0.98352 0.99367 1.00275 1.02754 1.03900 1.08837 1.10395 1.11517 1.13531 1.13885 1.14950 1.16535 1.18086 1.18712 1.22689 1.23979 1.28017 1.29448 1.32649 1.39070 1.43800 1.46089 1.47477 1.52285 1.65999 1.70751 22.27157 22.32009 22.44682 22.48586 22.49371 22.53468 22.54235 22.56409 22.58629 22.59518 22.64901 22.66564 22.66903 22.67501 22.68232 22.75959 22.76468 31.47432 31.53622 41.53422 41.56097</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="238">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="238">-18.76373 -18.74811 -14.07269 -14.01038 -10.01681 -10.00053 -9.99003 -9.95834 -9.95259 -9.93286 -9.93147 -9.92875 -9.92804 -9.92513 -9.92471 -9.92339 -9.92169 -9.92138 -9.92102 -9.92046 -9.91808 -0.96788 -0.95882 -0.91311 -0.84850 -0.79505 -0.78558 -0.73112 -0.71043 -0.70003 -0.69317 -0.69037 -0.63496 -0.61947 -0.58875 -0.57083 -0.55753 -0.55207 -0.51325 -0.50703 -0.49130 -0.47680 -0.46223 -0.43817 -0.43562 -0.42711 -0.41893 -0.41725 -0.40948 -0.40330 -0.39493 -0.39073 -0.39017 -0.37331 -0.36836 -0.36279 -0.35300 -0.34177 -0.33276 -0.33152 -0.32910 -0.32532 -0.32309 -0.31617 -0.31373 -0.26447 -0.24618 -0.24298 -0.24155 -0.22964 -0.22185 -0.21586 -0.21052 -0.10484 -0.08361 -0.07825 -0.05472 -0.02303 -0.01641 0.01380 0.07332 0.08143 0.08533 0.09307 0.09350 0.10060 0.10981 0.11389 0.11785 0.12569 0.12754 0.12983 0.13407 0.14027 0.14759 0.15343 0.15863 0.16524 0.17287 0.18721 0.19224 0.19563 0.20092 0.20896 0.21230 0.21928 0.22840 0.24181 0.25428 0.25581 0.25787 0.26527 0.26738 0.27202 0.27638 0.27835 0.29146 0.29256 0.29585 0.30506 0.31133 0.31221 0.32064 0.32517 0.33281 0.33661 0.34126 0.34784 0.35207 0.35432 0.35729 0.35969 0.36764 0.37002 0.37266 0.38530 0.38845 0.39189 0.39930 0.40374 0.40615 0.41058 0.41725 0.42700 0.43050 0.43834 0.44835 0.46191 0.46788 0.46853 0.48422 0.48858 0.50492 0.51230 0.52030 0.52669 0.53464 0.54631 0.57824 0.58975 0.59834 0.60271 0.60912 0.61348 0.61950 0.62418 0.63761 0.65633 0.66879 0.67386 0.69830 0.71470 0.72946 0.74088 0.77157 0.78270 0.79291 0.80171 0.81510 0.84539 0.86030 0.88239 0.88536 0.89577 0.90408 0.92096 0.93773 0.94757 0.95058 0.96072 0.97137 0.98352 0.99367 1.00275 1.02754 1.03900 1.08837 1.10395 1.11517 1.13531 1.13885 1.14950 1.16535 1.18086 1.18712 1.22689 1.23979 1.28017 1.29448 1.32649 1.39070 1.43800 1.46089 1.47477 1.52285 1.65999 1.70751 22.27157 22.32009 22.44682 22.48586 22.49371 22.53468 22.54235 22.56409 22.58629 22.59518 22.64901 22.66564 22.66903 22.67501 22.68232 22.75959 22.76468 31.47432 31.53622 41.53422 41.56097</array>
                        <matrix cols="238"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.264165 -0.227152 -0.162982 -0.028493 -0.368261 -0.522446 0.186769 0.137707 0.048341 0.131611 -0.269845 0.282158 -0.327142 -0.327474 -0.241187 -0.205298 -0.334234 -0.341926 -0.244912 -0.229041 -0.221127 0.234726 0.272201 0.296268 0.245851 0.248357 0.271848 0.260986 0.234927 0.234931 0.247280 0.277989 0.233110 0.235341 0.235281</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">-3.59394212e-01 1.13208191e+00 -5.27459278e-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">-0.9135 2.8775 -1.3407</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3033</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.0539 -119.7777 -129.4945</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0957 3.8285 1.2376</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.7215 -5.0024 -14.7191 -3.0957 3.8285 1.2376</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-33.2486 23.1152 12.7954 -3.5199 91.4009 18.0809 10.8855 -1.5069 5.3362 5.5875</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9094.4002 -1140.2763 -706.6895 176.1133 21.7298 -90.3045 -90.0069 80.7241 -94.2239 -1938.5197 -2051.1899 -297.4126 -20.1528 62.8703 72.9492</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">-914.9977032</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.34E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.315E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.6624424,-3.7191486,-10.9432938,-2.3015641,2.8464293,0.9201397</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3593942 1.1320819 -0.5274593</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="1.22311866"
                        y3="0.07863539"
                        z3="1.8333709">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000152 0.000004447 -0.000006552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002271 -0.000021072 0.000004191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000040114 -0.000010547 -0.000030875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000015301 0.000005114 0.000010032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017002 -0.000004551 0.000020232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003139 0.000016221 -0.000008199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013031 -0.000014404 -0.000016355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000755 -0.000003583 -0.000006550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000023866 -0.000009713 0.000009171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007970 0.000058986 0.000000360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000036085 0.000024059 0.000040703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016679 -0.000005364 -0.000000312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000025210 0.000012294 0.000003396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011614 0.000010279 0.000008215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000026747 -0.000002844 0.000010909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007175 -0.000009953 -0.000022263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020876 -0.000024836 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004637 -0.000003497 -0.000001161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004589 0.000001412 -0.000002367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011236 -0.000006151 0.000000541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001730 0.000005728 -0.000001261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008472 0.000001028 -0.000001179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000132 -0.000000264 -0.000008297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002873 -0.000008028 0.000004313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002209 -0.000015856 0.000002161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003445 -0.000005896 -0.000002497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001918 0.000001416 -0.000004169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001986 0.000001201 0.000002123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001300 -0.000002058 -0.000003246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004236 -0.000000149 0.000002419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008099 0.000002355 -0.000000245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003170 0.000005846 0.000000871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003295 -0.000002267 -0.000001376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001086 0.000003593 -0.000000709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003633 -0.000002945 -0.000002202</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.81566577"
                        y3="-2.24727257"
                        z3="0.12234998"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.21825926"
                        y3="-1.04150807"
                        z3="-0.22656586"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.08392062"
                        y3="-0.98704907"
                        z3="-1.76365488"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.15128942"
                        y3="-1.54609917"
                        z3="0.04758767"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.20929728"
                        y3="-0.43441408"
                        z3="-0.09004778"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.84097029"
                        y3="-0.21709092"
                        z3="0.76468424"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.20448134"
                        y3="0.21881154"
                        z3="0.41088506"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.78052574"
                        y3="-0.17564202"
                        z3="-0.84297643"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6292896"
                        y3="-0.99711131"
                        z3="0.01716056"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8702915"
                        y3="-1.37238824"
                        z3="-1.41708919"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.78858315"
                        y3="-0.04497561"
                        z3="-0.01705024"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.94559253"
                        y3="1.03026345"
                        z3="1.30998366"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.09488948"
                        y3="0.25695532"
                        z3="-1.17202252"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.24298377"
                        y3="1.44773938"
                        z3="0.97176936"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.81618344"
                        y3="1.05931556"
                        z3="-0.27316738"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.61760149"
                        y3="1.36183491"
                        z3="-0.12778181"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.10387178"
                        y3="-0.58016349"
                        z3="0.06317798"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.74125362"
                        y3="2.21476345"
                        z3="-0.15942649"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.22434349"
                        y3="0.27196879"
                        z3="0.03233512"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.04550031"
                        y3="1.67268859"
                        z3="-0.07966527"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.36478684"
                        y3="-2.37464085"
                        z3="-0.6476836"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.17345109"
                        y3="-1.95081216"
                        z3="1.07273415"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.04011893"
                        y3="0.32531829"
                        z3="0.69586211"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.10089283"
                        y3="0.08411066"
                        z3="-1.06419677"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.30107748"
                        y3="-2.01106514"
                        z3="-2.10174198"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.47809187"
                        y3="1.31250368"
                        z3="2.25899843"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.51376255"
                        y3="-0.05608847"
                        z3="-2.13300192"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.81667858"
                        y3="2.07222311"
                        z3="1.66461805"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.82880705"
                        y3="1.38882946"
                        z3="-0.53045403"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.61390751"
                        y3="1.79579852"
                        z3="-0.1850684"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.21388681"
                        y3="-1.66633964"
                        z3="0.14962461"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.60306999"
                        y3="3.29810031"
                        z3="-0.24311349"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.23409003"
                        y3="-0.14778876"
                        z3="0.09552728"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.91663425"
                        y3="2.33698914"
                        z3="-0.10296113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14N2O2/c20-16(13-6-2-1-3-7-13)10-11-19-12-18-15-9-5-4-8-14(15)17(19)21/h1-9,12H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,6,5,11,12,8,9,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:35O1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s4s8;s2s6;s3s4;s10;s8;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s5;s5;s6;s6;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063634</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14N2O2)]</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="1.22312"
                        y3="0.07864"
                        z3="1.83337"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.81567"
                        y3="-2.24727"
                        z3="0.12235"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.21826"
                        y3="-1.04151"
                        z3="-0.22657"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.08392"
                        y3="-0.98705"
                        z3="-1.76366"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.15129"
                        y3="-1.5461"
                        z3="0.04759"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2093"
                        y3="-0.43441"
                        z3="-0.09005"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.84097"
                        y3="-0.21709"
                        z3="0.76468"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.20448"
                        y3="0.21881"
                        z3="0.41089"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.78053"
                        y3="-0.17564"
                        z3="-0.84298"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.62929"
                        y3="-0.99711"
                        z3="0.01716"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.87029"
                        y3="-1.37239"
                        z3="-1.41709"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.78858"
                        y3="-0.04498"
                        z3="-0.01705"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.94559"
                        y3="1.03026"
                        z3="1.30998"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.09489"
                        y3="0.25696"
                        z3="-1.17202"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.24298"
                        y3="1.44774"
                        z3="0.97177"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.81618"
                        y3="1.05932"
                        z3="-0.27317"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.6176"
                        y3="1.36184"
                        z3="-0.12778"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.10387"
                        y3="-0.58016"
                        z3="0.06318"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.74125"
                        y3="2.21476"
                        z3="-0.15943"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.22434"
                        y3="0.27197"
                        z3="0.03234"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.0455"
                        y3="1.67269"
                        z3="-0.07967"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.36479"
                        y3="-2.37464"
                        z3="-0.64768"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.17345"
                        y3="-1.95081"
                        z3="1.07273"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.04012"
                        y3="0.32532"
                        z3="0.69586"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.10089"
                        y3="0.08411"
                        z3="-1.0642"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.30108"
                        y3="-2.01106"
                        z3="-2.10174"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.47809"
                        y3="1.3125"
                        z3="2.2590"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.51376"
                        y3="-0.05609"
                        z3="-2.1330"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.81668"
                        y3="2.07222"
                        z3="1.66462"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.82881"
                        y3="1.38883"
                        z3="-0.53045"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.61391"
                        y3="1.7958"
                        z3="-0.18507"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.21389"
                        y3="-1.66634"
                        z3="0.14963"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.60307"
                        y3="3.2981"
                        z3="-0.24311"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.23409"
                        y3="-0.14779"
                        z3="0.09553"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.91663"
                        y3="2.33699"
                        z3="-0.10296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H14N2O2/c20-16(13-6-2-1-3-7-13)10-11-19-12-18-15-9-5-4-8-14(15)17(19)21/h1-9,12H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,6,5,11,12,8,9,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:35O1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s4s8;s2s6;s3s4;s10;s8;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s5;s5;s6;s6;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/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-3545.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=000063634-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000063634</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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">0.000105 0.000037 0.047671 0.019240</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.824609e-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">1459.6977565236</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="1.223119"
                                 y3="0.078635"
                                 z3="1.833371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.815666"
                                 y3="-2.247273"
                                 z3="0.12235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.218259"
                                 y3="-1.041508"
                                 z3="-0.226566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.083921"
                                 y3="-0.987049"
                                 z3="-1.763655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.151289"
                                 y3="-1.546099"
                                 z3="0.047588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.209297"
                                 y3="-0.434414"
                                 z3="-0.090048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.84097"
                                 y3="-0.217091"
                                 z3="0.764684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.204481"
                                 y3="0.218812"
                                 z3="0.410885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.780526"
                                 y3="-0.175642"
                                 z3="-0.842976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.62929"
                                 y3="-0.997111"
                                 z3="0.017161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.870292"
                                 y3="-1.372388"
                                 z3="-1.417089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.788583"
                                 y3="-0.044976"
                                 z3="-0.01705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.945593"
                                 y3="1.030263"
                                 z3="1.309984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.094889"
                                 y3="0.256955"
                                 z3="-1.172023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.242984"
                                 y3="1.447739"
                                 z3="0.971769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.816183"
                                 y3="1.059316"
                                 z3="-0.273167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.617601"
                                 y3="1.361835"
                                 z3="-0.127782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.103872"
                                 y3="-0.580163"
                                 z3="0.063178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.741254"
                                 y3="2.214763"
                                 z3="-0.159426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.224343"
                                 y3="0.271969"
                                 z3="0.032335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.0455"
                                 y3="1.672689"
                                 z3="-0.079665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.364787"
                                 y3="-2.374641"
                                 z3="-0.647684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.173451"
                                 y3="-1.950812"
                                 z3="1.072734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.040119"
                                 y3="0.325318"
                                 z3="0.695862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.100893"
                                 y3="0.084111"
                                 z3="-1.064197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.301077"
                                 y3="-2.011065"
                                 z3="-2.101742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.478092"
                                 y3="1.312504"
                                 z3="2.258998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.513763"
                                 y3="-0.056088"
                                 z3="-2.133002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.816679"
                                 y3="2.072223"
                                 z3="1.664618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.828807"
                                 y3="1.388829"
                                 z3="-0.530454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.613908"
                                 y3="1.795799"
                                 z3="-0.185068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.213887"
                                 y3="-1.66634"
                                 z3="0.149625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.60307"
                                 y3="3.2981"
                                 z3="-0.243113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.23409"
                                 y3="-0.147789"
                                 z3="0.095527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.916634"
                                 y3="2.336989"
                                 z3="-0.102961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N2O2/c20-16(13-6-2-1-3-7-13)10-11-19-12-18-15-9-5-4-8-14(15)17(19)21/h1-9,12H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,6,5,11,12,8,9,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:35O1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s4s8;s2s6;s3s4;s10;s8;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s5;s5;s6;s6;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.964799 0.000000 2.344799 4.224709 0.000000 4.187704 6.320625 2.417913 0.000000 2.778089 2.756109 1.485070 3.749630 0.000000 3.143152 2.431459 2.506038 4.640914 1.540834 0.000000 1.269364 5.120399 1.431785 2.920661 2.499917 3.175205 0.000000 2.443136 6.512066 2.437176 2.489430 3.808948 4.489886 1.474567 0.000000 3.710501 6.980921 2.773968 1.411131 4.257984 5.052939 2.519557 1.435127 0.000000 4.392824 1.268348 3.855516 5.984328 2.538268 1.531177 4.598961 5.972133 6.519232 0.000000 3.617982 5.009341 1.397130 1.319655 2.502448 3.482054 2.468948 2.766490 2.326113 4.737525 0.000000 5.343828 2.411662 5.109348 7.153282 3.935411 2.609542 5.686176 7.011110 7.615158 1.500564 5.978712 0.000000 2.931108 7.607059 3.753874 3.776147 5.001572 5.538796 2.506528 1.419887 2.473194 7.000766 4.185276 7.920520 0.000000 4.904569 8.397824 4.196207 2.437533 5.679863 6.433617 3.816221 2.465907 1.422309 7.915161 3.621166 8.963325 2.842401 0.000000 4.333142 8.905979 4.881677 4.251152 6.238218 6.804549 3.793184 2.445475 2.840325 8.298269 5.003480 9.207343 1.404243 2.456775 0.000000 5.147375 9.251961 5.055347 3.724838 6.519340 7.184854 4.302170 2.827607 2.448204 8.697080 4.774076 9.671431 2.450779 1.404276 1.424533 0.000000 5.378224 3.705580 5.401052 7.287231 4.527930 3.004640 5.752000 6.938117 7.589968 2.561717 6.265402 1.421483 7.705778 8.844133 8.928962 9.439753 0.000000 6.602909 2.831721 6.345560 8.398978 5.045924 3.900312 6.989618 8.353921 8.939647 2.509884 7.173407 1.422268 9.275819 10.307338 10.582786 11.047562 2.452921 0.000000 6.641388 4.867962 6.791436 8.605726 5.937568 4.415617 7.077681 8.212416 8.877050 3.848079 7.626396 2.456476 8.889517 10.080083 10.077348 10.621086 1.411058 2.827129 0.000000 7.664581 4.239547 7.562048 9.563184 6.339368 5.066028 8.113248 9.436570 10.053056 3.812506 8.386171 2.456791 10.277889 11.383133 11.565663 12.070108 2.829938 1.408025 2.451688 0.000000 7.683329 5.083182 7.755684 9.656933 6.717032 5.275306 8.153564 9.376382 10.027450 4.336784 8.586091 2.836894 10.107709 11.282988 11.339576 11.879107 2.448191 2.445896 1.414660 1.416526 0.000000 3.833490 2.572155 2.112018 3.881287 1.102482 2.188295 3.393401 4.537206 4.696526 2.732688 2.567503 4.188964 5.831399 6.083444 6.977128 7.080728 4.981200 5.117070 6.360384 6.465398 6.998144 0.000000 2.578300 2.823547 2.109946 4.425428 1.102365 2.173592 2.675551 4.068874 4.738682 2.838120 3.272717 4.229541 5.090149 6.137473 6.395163 6.837254 4.927173 5.216027 6.303575 6.529662 6.995623 1.782156 0.000000 2.545000 3.178004 2.796311 4.977875 2.170825 1.106105 2.932510 4.255489 5.085037 2.175987 3.977092 2.863462 5.072614 6.413423 6.388532 6.963235 2.897615 4.211208 4.242631 5.226786 5.241249 3.090464 2.464531 0.000000 3.714426 3.127889 2.710555 4.375991 2.189840 1.108867 3.477080 4.553049 4.893328 2.162030 3.327741 2.887362 5.656762 6.199130 6.800692 7.030128 2.973764 4.211422 4.313991 5.242844 5.286021 2.600153 3.093143 1.777549 0.000000 4.456236 4.685078 2.112625 2.083613 2.635371 3.582558 3.424358 3.861165 3.331807 4.578825 1.095748 5.840898 5.280437 4.516780 6.078522 5.758221 6.282226 6.910697 7.624958 8.148526 8.463512 2.240887 3.500737 4.332029 3.351973 0.000000 2.605474 7.539805 4.101981 4.650274 5.121948 5.526423 2.693103 2.164843 3.453735 6.903642 4.827762 7.734838 1.094918 3.937019 2.188628 3.455812 7.486522 9.058362 8.615132 10.008895 9.813148 6.067253 5.038871 4.881819 5.789618 5.899285 0.000000 5.844646 8.903218 4.801761 2.628162 6.250434 7.036784 4.681016 3.446696 2.163925 8.474552 3.939550 9.539969 3.936174 1.094044 3.460407 2.189651 9.455856 10.855046 10.687242 11.940663 11.866820 6.491472 6.797877 7.148518 6.701916 4.644312 5.030573 0.000000 5.010356 9.775173 5.866631 5.346042 7.164055 7.663317 4.675158 3.439558 3.935333 9.136154 6.077519 9.978557 2.170808 3.444229 1.095055 2.186548 9.629278 11.351572 10.715288 12.283789 11.996393 7.958132 7.239944 7.141838 7.697521 7.158867 2.529713 4.363873 0.000000 6.223184 10.327790 6.121857 4.603233 7.594055 8.254047 5.397674 3.923111 3.440531 9.769759 5.744329 10.726059 3.439288 2.167769 2.185173 1.095529 10.454201 12.108598 11.605436 13.112926 12.885324 8.119436 7.921807 8.034607 8.054025 6.677127 4.360523 2.526912 2.511926 0.000000 4.663210 4.059759 4.768389 6.534634 4.157752 2.637387 4.979929 6.057697 6.723705 2.800264 5.627018 2.190101 6.771136 7.922605 7.949224 8.462659 1.094991 3.450615 2.168361 3.924865 3.435417 4.760791 4.644889 2.327050 2.447848 5.787310 6.581755 8.560547 8.635540 9.457790 0.000000 6.878589 2.467730 6.473364 8.542581 5.065054 4.196645 7.228390 8.630815 9.170982 2.673117 7.261308 2.165201 9.618429 10.569611 10.941643 11.369714 3.434374 1.095152 3.921971 2.189023 3.448662 4.964994 5.132158 4.656760 4.631864 6.901612 9.427272 11.085386 11.745018 12.442791 4.342616 0.000000 6.972892 5.837768 7.260878 8.931091 6.585524 5.047057 7.409310 8.418288 9.094581 4.734172 8.068215 3.448282 8.979690 10.205971 10.091806 10.657105 2.175677 3.922441 1.095316 3.444106 2.179284 7.092722 6.993143 4.734314 4.823811 8.154795 8.689553 10.824628 10.663648 11.593778 2.493400 5.017271 0.000000 8.636883 4.891935 8.505568 10.517712 7.219670 6.034461 9.099961 10.449766 11.054561 4.683126 9.310071 3.448878 11.306990 12.400574 12.609159 13.111166 3.925280 2.173896 3.443963 1.095344 2.181187 7.259377 7.352445 6.240954 6.246186 9.008266 11.025602 12.941503 13.330907 14.160442 5.020194 2.527873 4.348689 0.000000 8.666321 6.155011 8.809427 10.668563 7.801982 6.344646 9.163611 10.353148 11.013182 5.432492 9.627901 3.932663 11.031406 12.237080 12.239368 12.797892 3.440227 3.438529 2.179543 2.182173 1.095770 8.088441 8.077005 6.262457 6.310489 9.509546 10.708816 12.820400 12.858137 13.784735 4.337405 4.357728 2.509174 2.512827 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14N2O2</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="1.241621"
                                 y3="0.71166"
                                 z3="1.725043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.771095"
                                 y3="-2.079196"
                                 z3="0.854145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.260494"
                                 y3="-1.028591"
                                 z3="0.153657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.139847"
                                 y3="-1.473889"
                                 z3="-1.301007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.109262"
                                 y3="-1.42344"
                                 z3="0.569947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.170858"
                                 y3="-0.428055"
                                 z3="0.063596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.870495"
                                 y3="0.082502"
                                 z3="0.819525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.235244"
                                 y3="0.386083"
                                 z3="0.350861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.82444"
                                 y3="-0.397956"
                                 z3="-0.696861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.589277"
                                 y3="-0.933477"
                                 z3="0.341333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.924816"
                                 y3="-1.731096"
                                 z3="-0.854876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.752394"
                                 y3="-0.055004"
                                 z3="-0.015229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.964538"
                                 y3="1.455216"
                                 z3="0.934953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.139832"
                                 y3="-0.089633"
                                 z3="-1.141432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.263109"
                                 y3="1.746111"
                                 z3="0.486632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.849351"
                                 y3="0.970703"
                                 z3="-0.554693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.586609"
                                 y3="1.236533"
                                 z3="-0.585369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.065989"
                                 y3="-0.542677"
                                 z3="0.228675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.713674"
                                 y3="2.022532"
                                 z3="-0.906329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.189876"
                                 y3="0.242859"
                                 z3="-0.091241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.016192"
                                 y3="1.528287"
                                 z3="-0.660501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.312753"
                                 y3="-2.437265"
                                 z3="0.187565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.138994"
                                 y3="-1.465179"
                                 z3="1.67112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.012208"
                                 y3="0.550621"
                                 z3="0.553997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.055855"
                                 y3="-0.261413"
                                 z3="-1.026629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.364692"
                                 y3="-2.564852"
                                 z3="-1.292797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.487157"
                                 y3="2.033021"
                                 z3="1.733134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.568833"
                                 y3="-0.700814"
                                 z3="-1.941024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.8277"
                                 y3="2.569231"
                                 z3="0.937028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.862819"
                                 y3="1.203431"
                                 z3="-0.899516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.584357"
                                 y3="1.634096"
                                 z3="-0.776264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.172001"
                                 y3="-1.539379"
                                 z3="0.669928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.579506"
                                 y3="3.017673"
                                 z3="-1.343834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.198298"
                                 y3="-0.139386"
                                 z3="0.100466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.889996"
                                 y3="2.140936"
                                 z3="-0.909177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N2O2/c20-16(13-6-2-1-3-7-13)10-11-19-12-18-15-9-5-4-8-14(15)17(19)21/h1-9,12H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,6,5,11,12,8,9,10,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1/rA:35O1O1NN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s1s3;s7;s4s8;s2s6;s3s4;s10;s8;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s5;s5;s6;s6;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8386720 0.1175120 0.1114087</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= 11935 NPrTT= 61908 LenC2= 9857 LenP2D= 31531.</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= 238 RedAO= T EigKep= 7.24D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 226 227 227 227 227 MxSgAt= 35 MxSgA2= 35.</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">-914.638123833081</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.377187267047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.260936566034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.898798877469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.521611610422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.959185624736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060386747267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.983290014941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024104390205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.996173862643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012883847702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997617458361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001443595717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997703051081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085592721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997725353285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022302204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997728870675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003517390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997690906677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037963998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997696566494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005659817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997694011168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002555326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997696947154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002935986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997697058504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997697059676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997697059741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997697059814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-914.997697059804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-914.997697060</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">9.105087462381e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.050122833708e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.764918633886e+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">IVT=      191800 IEndB=      191800 NGot=   402653184 MDV=   402534907</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402534907 LenY=   402477822</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652592 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.20D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.72D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.68D-01 7.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.41D-04 1.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.05D-07 2.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 9.06D-12 2.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.76D-15 3.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 520 with 108 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 204.89 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">299.291 17.859 184.450 -16.819 4.623 130.936</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">513.135 37.850 410.613 -63.267 22.571 278.909</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">PT3338.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 12:32:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.76373 -18.74810 -14.07268 -14.01039 -10.01680 -10.00053 -9.99003 -9.95834 -9.95259 -9.93287 -9.93146 -9.92874 -9.92803 -9.92512 -9.92471 -9.92339 -9.92168 -9.92138 -9.92103 -9.92046 -9.91808 -0.96787 -0.95882 -0.91311 -0.84850 -0.79504 -0.78558 -0.73112 -0.71044 -0.70003 -0.69317 -0.69037 -0.63496 -0.61947 -0.58875 -0.57082 -0.55752 -0.55207 -0.51325 -0.50703 -0.49130 -0.47679 -0.46223 -0.43817 -0.43562 -0.42711 -0.41893 -0.41724 -0.40948 -0.40330 -0.39494 -0.39073 -0.39017 -0.37331 -0.36836 -0.36279 -0.35300 -0.34177 -0.33275 -0.33152 -0.32910 -0.32532 -0.32310 -0.31617 -0.31373 -0.26447 -0.24618 -0.24298 -0.24155 -0.22965 -0.22185 -0.21586 -0.21052</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.10484 -0.08361 -0.07825 -0.05471 -0.02303 -0.01641 0.01380 0.07334 0.08143 0.08534 0.09307 0.09350 0.10061 0.10982 0.11389 0.11785 0.12569 0.12755 0.12983 0.13407 0.14028 0.14759 0.15343 0.15863 0.16525 0.17290 0.18722 0.19224 0.19563 0.20092 0.20897 0.21231 0.21928 0.22840 0.24182 0.25430 0.25585 0.25785 0.26528 0.26738 0.27203 0.27639 0.27837 0.29144 0.29256 0.29586 0.30507 0.31131 0.31221 0.32062 0.32517 0.33282 0.33661 0.34126 0.34783 0.35208 0.35432 0.35731 0.35970 0.36765 0.37004 0.37270 0.38530 0.38846 0.39192 0.39930 0.40373 0.40618 0.41059 0.41726 0.42700 0.43051 0.43834 0.44839 0.46192 0.46792 0.46856 0.48423 0.48859 0.50491 0.51230 0.52031 0.52671 0.53465 0.54634 0.57824 0.58974 0.59832 0.60272 0.60912 0.61348 0.61950 0.62419 0.63761 0.65626 0.66878 0.67387 0.69831 0.71470 0.72946 0.74089 0.77159 0.78272 0.79292 0.80175 0.81512 0.84540 0.86031 0.88239 0.88537 0.89578 0.90409 0.92096 0.93773 0.94759 0.95060 0.96073 0.97137 0.98351 0.99368 1.00276 1.02756 1.03900 1.08838 1.10397 1.11517 1.13534 1.13888 1.14950 1.16535 1.18086 1.18712 1.22689 1.23981 1.28016 1.29450 1.32651 1.39071 1.43800 1.46090 1.47478 1.52287 1.66001 1.70753 22.27157 22.32009 22.44682 22.48586 22.49371 22.53468 22.54236 22.56409 22.58629 22.59518 22.64901 22.66564 22.66904 22.67502 22.68231 22.75959 22.76467 31.47433 31.53622 41.53423 41.56097</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.264221 -0.227187 -0.163057 -0.028432 -0.368178 -0.522451 0.186972 0.137640 0.048232 0.131756 -0.269935 0.282073 -0.327073 -0.327441 -0.241185 -0.205289 -0.334175 -0.342017 -0.244881 -0.229057 -0.221116 0.234697 0.272171 0.296253 0.245856 0.248359 0.271844 0.260976 0.234946 0.234931 0.247264 0.278016 0.233097 0.235331 0.235284</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.264221 -0.227187 -0.163057 -0.028432 0.138689 0.019658 0.186972 0.137640 0.048232 0.131756 -0.021576 0.282073 -0.055229 -0.066465 -0.006239 0.029642 -0.086911 -0.064002 -0.011783 0.006274 0.014168</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">-3.59541227e-01 8.90328159e-01 -8.75946866e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.99291457e+02 1.78589739e+01 1.84449933e+02 -1.68187800e+01 4.62305223e+00 1.30935609e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.0325 -2.9715 -0.0008 -0.0002 0.0003 1.6832 17.4053 23.3183 29.6458</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">16.7981 23.3015 29.6352 52.0822 87.6041 99.2158 132.6549 157.4357 160.5060 207.9894 232.5169 263.7601 296.7431 323.2272 382.4396 399.9737 416.3951 425.4952 457.2149 469.6318 489.6422 507.4794 529.4224 571.9554 588.2730 596.2332 612.8998 639.5796 687.1464 692.9036 696.4024 746.6159 758.1790 785.1877 792.5619 800.4900 810.8571 854.4732 859.1599 893.8638 908.6046 943.3886 951.9591 979.2386 981.7483 990.0574 992.0700 1004.5986 1009.4961 1021.1114 1025.6690 1027.8871 1076.7631 1088.1726 1094.0654 1131.1193 1160.7156 1174.0495 1179.0074 1189.7846 1208.7365 1219.8083 1240.7980 1265.2958 1281.9605 1305.4842 1321.2614 1347.2519 1365.5838 1375.6495 1388.5282 1400.7568 1435.2893 1438.6636 1448.4291 1453.1669 1456.6412 1480.3282 1550.9873 1561.4873 1566.6864 1597.2828 1606.4581 1611.9140 1618.7236 2982.5349 3040.5724 3044.0674 3107.7625 3130.8079 3135.8402 3138.5412 3140.3133 3150.2809 3151.2190 3160.5568 3165.3282 3170.9349 3175.1285</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.2065 6.2572 5.7692 6.2801 6.4866 2.6867 5.0827 5.1481 4.3286 5.6189 4.9985 3.4840 6.7988 4.3461 5.7951 2.8084 3.2311 3.0582 4.5777 6.2835 7.7284 4.6848 6.5169 2.2732 6.6270 3.5016 6.4388 7.2289 5.1301 4.9609 1.8251 2.7020 2.1627 1.5685 2.5607 2.1423 4.6407 4.5287 1.2876 1.4487 1.4795 1.4592 5.0492 5.2199 1.3731 5.9649 1.3966 1.3333 1.4149 2.0490 2.1372 2.0752 2.7268 1.7930 2.2732 1.6280 1.3951 1.0853 1.7137 1.1355 2.1910 2.1058 3.0591 1.4724 1.7663 1.7789 1.3850 1.9124 1.4095 2.2521 9.2286 2.5345 1.6760 1.3485 1.9767 1.3128 2.6835 2.1881 6.8092 7.3236 6.8493 6.7423 10.0130 6.3117 6.8680 1.0620 1.0629 1.0933 1.1055 1.0852 1.0862 1.0925 1.0880 1.0902 1.0924 1.0962 1.0957 1.1014 1.0997</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0007 0.0020 0.0030 0.0100 0.0293 0.0156 0.0527 0.0752 0.0657 0.1432 0.1592 0.1428 0.3527 0.2675 0.4994 0.2647 0.3301 0.3262 0.5638 0.8165 1.0917 0.7108 1.0762 0.4381 1.3512 0.7334 1.4251 1.7423 1.4272 1.4033 0.5215 0.8874 0.7325 0.5697 0.9477 0.8088 1.7977 1.9481 0.5600 0.6820 0.7196 0.7652 2.6960 2.9491 0.7798 3.4449 0.8099 0.7928 0.8496 1.2588 1.3247 1.2918 1.8627 1.2509 1.6031 1.2272 1.1074 0.8814 1.4035 0.9471 1.8860 1.8461 2.7749 1.3889 1.7102 1.7863 1.4245 2.0452 1.5487 2.5111 10.4832 2.9300 2.0343 1.6445 2.4433 1.6334 3.3547 2.8251 9.6508 10.5208 9.9052 10.1350 15.2248 9.6622 10.6029 5.5663 5.7897 5.9688 6.2906 6.2671 6.2932 6.3404 6.3216 6.3744 6.3913 6.4513 6.4681 6.5248 6.5320</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.5877 0.6579 0.5877 1.8749 4.0061 2.9196 3.2752 0.6635 0.3706 8.9258 2.1984 5.0144 5.1716 7.7570 0.9226 0.0970 1.6239 6.4272 5.9900 11.8742 2.8435 2.3304 7.8904 5.6590 7.1051 1.2864 0.2124 13.2472 10.5018 18.5418 46.4721 29.1666 46.8116 71.5810 9.3092 3.0563 2.1999 8.6930 2.0849 1.8074 11.5576 1.8531 2.8666 55.1246 3.4313 7.0045 0.6601 0.0195 0.6564 6.9683 3.2431 6.6453 0.5435 8.0277 4.2104 58.7937 5.3742 9.9147 49.6736 14.5937 2.6469 61.3762 24.9953 36.6227 10.2540 137.7040 41.8801 61.9600 40.1731 32.4405 2.8997 15.7560 21.4020 14.3805 11.1321 26.6445 48.1367 3.0384 100.1274 33.6037 118.5705 42.1922 393.4016 4.8152 15.5762 25.4180 9.1801 8.6002 3.1677 0.3159 4.4690 9.7375 5.0467 7.4154 16.7896 21.1047 11.0037 21.6486 20.7674</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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