<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286965</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.08262"
                        y3="2.55115"
                        z3="0.00002"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.0592"
                        y3="-0.26824"
                        z3="-0.00006"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.05378"
                        y3="0.62444"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.52453"
                        y3="0.00594"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.33195"
                        y3="-0.80414"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.24269"
                        y3="1.41061"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.81853"
                        y3="-0.52246"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.18939"
                        y3="0.13099"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.75606"
                        y3="1.54622"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4608"
                        y3="-2.16668"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.28092"
                        y3="2.30261"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.91957"
                        y3="-1.95262"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.88671"
                        y3="0.43294"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78147"
                        y3="-2.72708"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.6175"
                        y3="1.78501"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.41064"
                        y3="0.15779"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.4190"
                        y3="1.14316"
                        z3="-0.00118"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.7399"
                        y3="-1.2093"
                        z3="0.00062"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.75588"
                        y3="0.74367"
                        z3="-0.00128"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.08459"
                        y3="-1.58244"
                        z3="0.00048"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.09389"
                        y3="-0.61381"
                        z3="-0.00045"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.59501"
                        y3="-2.82567"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.11654"
                        y3="3.37973"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.90719"
                        y3="-2.4088"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.91406"
                        y3="0.0698"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.86398"
                        y3="-3.8148"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.4382"
                        y3="2.50311"
                        z3="0.00014"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.88274"
                        y3="1.64779"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.16854"
                        y3="2.20184"
                        z3="-0.00184"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.95461"
                        y3="-1.96587"
                        z3="0.00135"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.54164"
                        y3="1.49937"
                        z3="-0.00202"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.34738"
                        y3="-2.64053"
                        z3="0.00113"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.1389"
                        y3="-0.91513"
                        z3="-0.00054"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C18H12N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.2053999999998</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/C18H12N2O/c21-18-15-11-5-7-12-6-4-10-14(16(12)15)17(18)20-19-13-8-2-1-3-9-13/h1-11,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,12,13,17,18,10,11,7,16,5,6,4,8,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:33O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s10;s11;s12;s13;s14;s15;s3;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-18157.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=000286965.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286965</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">9 3 8 16 28 5 6 7 8 10 9 11 12 13 9 14 22 15 23 14 24 15 25 26 27 17 18 19 29 20 30 21 31 21 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2097 1.3364 1.3109 1.4349 1.0375 1.4417 1.4327 1.3977 1.4764 1.3686 1.4928 1.3688 1.4337 1.4331 1.5245 1.4347 1.088 1.4333 1.0896 1.3766 1.0879 1.3786 1.0896 1.0908 1.0905 1.4099 1.4062 1.3953 1.0879 1.3955 1.0905 1.3989 1.0902 1.3989 1.0902 1.0876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">3 2 2 16 5 5 6 4 4 8 4 4 9 4 4 12 2 2 5 1 1 6 5 5 14 6 6 15 7 7 14 7 7 15 10 10 12 11 11 13 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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="58">8 16 28 28 6 7 7 8 10 10 9 11 11 12 13 13 5 9 9 6 8 8 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">120.3596 119.1116 122.4206 118.4678 112.8415 123.6008 123.5577 106.5144 118.7847 134.7009 106.5573 119.322 134.1207 116.2535 115.9776 127.7689 122.9701 129.5528 107.4771 129.0393 124.3509 106.6098 118.3955 121.8743 119.7303 118.1634 121.9902 119.8465 120.1935 118.8335 120.973 120.5495 118.7227 120.7278 122.772 117.3311 119.8969 122.4298 117.6454 119.9248 116.6814 122.521 120.7976 119.0231 121.0292 119.9478 119.0506 120.3911 120.5583 120.6197 119.4798 119.9004 120.6694 119.4565 119.8741 119.8396 120.0667 120.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">8 8 3 3 2 2 28 28 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 2 2 5 5 5 5 22 22 6 6 23 23 7 7 24 24 7 7 25 25 3 3 18 18 3 3 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">3 3 8 8 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 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="88">16 28 5 9 17 18 17 18 8 10 8 10 9 11 9 11 12 13 12 13 2 9 2 9 14 22 14 22 1 8 1 8 15 23 15 23 14 24 14 24 15 25 15 25 1 6 1 6 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 27 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">179.9936 0.0074 179.9978 -0.0041 -179.9518 0.0534 0.0349 -179.9599 -0.0008 179.999 -179.9998 0.0 0.0006 -179.9986 179.9996 0.0004 -0.0004 179.9994 -179.9994 0.0005 179.9991 0.0006 -0.0007 -179.9991 0.0006 179.9999 -179.9997 -0.0003 -179.9956 -0.0002 0.0034 179.9989 -0.0005 179.9994 -179.9995 0.0005 0.0003 -179.9996 -179.9995 0.0006 -0.0013 -179.9993 179.9985 0.0006 -0.0029 -179.9986 179.9954 -0.0003 -0.0007 179.9995 179.9999 0.0001 -0.0003 179.9999 179.9997 -0.0001 0.0002 -180.0 -179.9999 -0.0001 0.0013 -179.9989 179.9992 -0.001 -179.9934 0.0067 0.0015 -179.9984 179.9938 -0.0067 -0.0008 179.9986 -0.0011 179.9992 179.9988 -0.001 -0.0003 -179.9996 -179.9998 0.001 -0.0001 179.9996 179.9997 -0.0006 0.0008 -179.9989 -180.0 0.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11325 NPrTT= 59130 LenC2= 9594 LenP2D= 31202.</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= 234 RedAO= T EigKep= 1.85D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 7 out of a maximum of 192</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="93">0.00858 0.01189 0.01231 0.01350 0.01574 0.01648 0.01686 0.01723 0.01762 0.01776 0.01828 0.01908 0.01940 0.01944 0.01998 0.02032 0.02038 0.02053 0.02077 0.02091 0.02103 0.02106 0.02117 0.02127 0.02131 0.02136 0.02206 0.02261 0.02429 0.06736 0.12772 0.14533 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16026 0.16092 0.18769 0.22000 0.22013 0.22065 0.22223 0.22737 0.23264 0.23643 0.23887 0.24570 0.24924 0.25011 0.25066 0.25107 0.25999 0.30503 0.31608 0.33911 0.34386 0.34728 0.34763 0.34788 0.34806 0.34858 0.34874 0.34901 0.35043 0.35067 0.35101 0.35251 0.37308 0.37801 0.38669 0.39117 0.40207 0.40884 0.41503 0.41653 0.43589 0.44581 0.44880 0.45824 0.46017 0.46621 0.48130 0.48255 0.49862 0.50471 0.58572 0.63306 0.78310</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.59028600D-07.</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">0.00134172 0.00000097</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000076 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="182">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 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 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:double" dictRef="g:lastval" size="182">2.42702 2.55894 2.53341 2.66908 1.97088 2.70921 2.70084 2.68457 2.78246 2.64152 2.81527 2.64246 2.71844 2.71445 2.83687 2.71810 2.06786 2.70964 2.06858 2.65454 2.07103 2.66180 2.07236 2.07105 2.07035 2.68385 2.68260 2.66454 2.07269 2.66195 2.06510 2.67345 2.07008 2.67693 2.07072 2.06927 2.04424 2.10927 2.06093 2.11299 1.96014 2.16569 2.15736 1.85729 2.06767 2.35823 1.86484 2.08645 2.33189 2.03211 2.02364 2.22743 2.18156 2.21499 1.88664 2.24838 2.17894 1.85587 2.06877 2.11761 2.09681 2.06018 2.11654 2.10646 2.08988 2.09568 2.09763 2.10606 2.08871 2.08842 2.14226 2.06424 2.07669 2.13267 2.07327 2.07724 2.06095 2.12263 2.09961 2.08883 2.09356 2.10079 2.08196 2.07856 2.12267 2.10191 2.08452 2.09676 2.10947 2.08234 2.09138 2.08460 2.09887 2.09972 3.14107 -0.00115 3.14057 -0.00067 3.14125 -0.00033 0.00030 -3.14128 0.00002 3.14156 -3.14138 0.00016 0.00036 -3.14116 -3.14143 0.00024 -0.00022 3.14133 3.14159 -0.00005 3.14150 -0.00039 -0.00003 3.14127 0.00000 3.14159 3.14152 -0.00008 -3.13867 -0.00058 0.00283 3.14093 -0.00026 3.14150 3.14143 0.00001 0.00012 -3.14153 -3.14142 0.00011 -0.00012 -3.14159 3.14143 -0.00004 -0.00303 -3.14130 3.13887 0.00060 -0.00009 3.14158 3.14151 -0.00001 0.00010 -3.14148 3.14153 -0.00005 0.00002 3.14154 -3.14151 0.00001 0.00009 -3.14152 3.14156 -0.00004 -3.14159 -0.00001 -0.00001 3.14157 -3.14159 0.00000 0.00001 -3.14158 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="182">0.00002 0.00004 0.00009 0.00000 -0.00004 -0.00002 -0.00004 0.00002 -0.00001 0.00004 0.00003 0.00004 0.00002 0.00001 0.00005 0.00004 0.00001 0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00006 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00017 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -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 0.00007 0.00012 0.00014 0.00012 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00003 -0.00010 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00011 -0.00002 0.00009 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 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="182">-0.00011 -0.00002 0.00005 -0.00019 0.00000 -0.00008 -0.00016 0.00012 -0.00017 0.00016 0.00013 0.00010 -0.00006 -0.00004 0.00037 -0.00010 0.00001 -0.00004 0.00000 0.00015 0.00000 0.00013 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00003 0.00005 0.00000 0.00002 0.00001 0.00001 0.00028 -0.00018 0.00027 -0.00008 0.00004 0.00001 -0.00004 0.00012 -0.00003 -0.00009 0.00003 0.00009 -0.00012 0.00002 0.00000 -0.00002 0.00010 -0.00003 -0.00008 -0.00002 0.00014 -0.00011 0.00002 -0.00009 0.00007 -0.00004 -0.00002 0.00006 -0.00003 0.00008 -0.00006 0.00002 0.00004 -0.00005 0.00001 0.00007 -0.00007 -0.00003 0.00007 -0.00005 0.00006 -0.00009 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00007 0.00008 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 0.00048 0.00107 0.00095 0.00061 0.00030 0.00029 -0.00031 -0.00032 -0.00002 0.00003 -0.00020 -0.00015 -0.00034 -0.00041 -0.00016 -0.00023 0.00021 0.00025 0.00000 0.00004 0.00009 0.00037 0.00002 0.00031 0.00000 0.00000 0.00007 0.00007 -0.00276 0.00055 -0.00268 0.00063 0.00025 0.00009 0.00015 -0.00001 -0.00012 -0.00006 -0.00016 -0.00010 0.00011 0.00000 0.00015 0.00004 0.00286 -0.00028 0.00257 -0.00057 0.00008 0.00001 0.00008 0.00001 -0.00010 -0.00011 0.00006 0.00005 -0.00002 0.00005 -0.00008 -0.00001 -0.00008 -0.00007 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="182">0.00007 0.00005 0.00002 0.00024 -0.00012 0.00001 0.00006 -0.00009 0.00013 -0.00009 -0.00002 -0.00004 0.00008 0.00005 -0.00017 0.00017 0.00001 0.00010 0.00002 -0.00010 0.00003 -0.00008 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00007 0.00000 0.00011 -0.00005 0.00000 0.00002 0.00002 0.00001 0.00002 0.00020 0.00039 -0.00042 0.00003 -0.00001 -0.00002 0.00003 -0.00005 0.00003 0.00002 0.00000 -0.00008 0.00008 0.00003 0.00006 -0.00009 -0.00012 0.00008 0.00004 -0.00004 0.00001 0.00003 0.00000 0.00015 -0.00014 0.00005 0.00011 -0.00016 -0.00001 -0.00012 0.00013 -0.00006 -0.00009 0.00015 -0.00003 -0.00011 0.00014 0.00000 -0.00015 0.00015 -0.00004 0.00009 -0.00006 0.00006 -0.00002 -0.00004 0.00001 0.00006 -0.00007 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00006 0.00013 0.00010 0.00009 0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00017 -0.00001 -0.00015 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00017 0.00002 0.00016 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="182">-0.00005 0.00003 0.00007 0.00005 -0.00012 -0.00007 -0.00010 0.00003 -0.00005 0.00007 0.00011 0.00007 0.00002 0.00001 0.00020 0.00007 0.00002 0.00006 0.00002 0.00005 0.00003 0.00005 0.00002 0.00001 0.00001 0.00003 0.00002 0.00006 0.00003 0.00010 -0.00002 0.00005 0.00002 0.00003 0.00002 0.00003 0.00049 0.00020 -0.00015 -0.00005 0.00002 -0.00001 -0.00001 0.00007 0.00000 -0.00007 0.00003 0.00000 -0.00004 0.00005 0.00006 -0.00011 -0.00002 0.00006 -0.00004 -0.00006 0.00015 -0.00008 0.00002 0.00006 -0.00008 0.00002 0.00009 -0.00010 -0.00003 -0.00004 0.00007 -0.00004 -0.00005 0.00009 -0.00003 -0.00004 0.00007 -0.00002 -0.00007 0.00010 0.00002 0.00000 -0.00003 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00054 0.00120 0.00105 0.00071 0.00034 0.00033 -0.00033 -0.00034 -0.00001 0.00003 -0.00020 -0.00016 -0.00034 -0.00043 -0.00015 -0.00023 0.00021 0.00025 0.00000 0.00004 0.00007 0.00036 0.00001 0.00030 0.00000 0.00001 0.00007 0.00007 -0.00293 0.00054 -0.00283 0.00064 0.00026 0.00009 0.00015 -0.00002 -0.00012 -0.00006 -0.00017 -0.00011 0.00012 0.00000 0.00016 0.00004 0.00303 -0.00026 0.00274 -0.00056 0.00008 0.00002 0.00008 0.00001 -0.00011 -0.00012 0.00006 0.00005 -0.00002 0.00005 -0.00008 -0.00001 -0.00009 -0.00008 0.00003 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="182">2.42698 2.55897 2.53349 2.66914 1.97076 2.70914 2.70074 2.68460 2.78241 2.64158 2.81538 2.64253 2.71846 2.71446 2.83706 2.71817 2.06788 2.70970 2.06860 2.65459 2.07107 2.66185 2.07239 2.07106 2.07036 2.68388 2.68262 2.66460 2.07271 2.66205 2.06508 2.67350 2.07010 2.67696 2.07074 2.06930 2.04472 2.10947 2.06078 2.11294 1.96016 2.16568 2.15735 1.85735 2.06767 2.35817 1.86487 2.08646 2.33185 2.03217 2.02370 2.22732 2.18154 2.21504 1.88660 2.24832 2.17908 1.85579 2.06879 2.11767 2.09673 2.06020 2.11662 2.10636 2.08984 2.09564 2.09770 2.10601 2.08866 2.08851 2.14223 2.06419 2.07676 2.13265 2.07319 2.07734 2.06097 2.12264 2.09958 2.08887 2.09353 2.10079 2.08197 2.07854 2.12268 2.10190 2.08454 2.09675 2.10947 2.08233 2.09138 2.08458 2.09886 2.09974 -3.14157 0.00004 -3.14157 0.00004 3.14159 0.00000 -0.00003 3.14156 0.00001 -3.14159 -3.14158 0.00001 0.00002 -3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14159 0.00000 3.14157 -0.00003 -0.00001 3.14157 0.00000 -3.14159 3.14158 -0.00001 3.14159 -0.00004 0.00001 3.14157 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14156 -3.14158 0.00004 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000</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">0.000172 0.000032 0.006730 0.001342</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">-9.998130e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">9 3 8 16 28 5 6 7 8 10 9 11 12 13 9 14 22 15 23 14 24 15 25 26 27 17 18 19 29 20 30 21 31 21 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2843 1.3541 1.3406 1.4124 1.0429 1.4337 1.4292 1.4206 1.4724 1.3978 1.4898 1.3983 1.4385 1.4364 1.5012 1.4384 1.0943 1.4339 1.0946 1.4047 1.0959 1.4086 1.0966 1.096 1.0956 1.4202 1.4196 1.41 1.0968 1.4086 1.0928 1.4147 1.0954 1.4166 1.0958 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">3 2 2 16 5 5 6 4 4 8 4 4 9 4 4 12 2 2 5 1 1 6 5 5 14 6 6 15 7 7 14 7 7 15 10 10 12 11 11 13 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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="58">8 16 28 28 6 7 7 8 10 10 9 11 11 12 13 13 5 9 9 6 8 8 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">117.1261 120.852 118.0828 121.0651 112.3076 124.0847 123.6077 106.4147 118.4686 135.1167 106.8476 119.545 133.6074 116.4315 115.9462 127.6223 124.994 126.9094 108.0966 128.8225 124.8438 106.3334 118.5317 121.3301 120.1382 118.0398 121.2687 120.6915 119.7411 120.0736 120.1853 120.6682 119.6741 119.6578 122.7424 118.2721 118.9855 122.1932 118.7894 119.0174 118.0835 121.618 120.2985 119.6813 119.9521 120.3666 119.2873 119.0926 121.62 120.4306 119.4339 120.1354 120.8636 119.309 119.8273 119.4386 120.2562 120.3052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">8 8 3 3 2 2 28 28 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 4 4 13 13 4 4 12 12 2 2 5 5 5 5 22 22 6 6 23 23 7 7 24 24 7 7 25 25 3 3 18 18 3 3 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 3 8 8 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">16 28 5 9 17 18 17 18 8 10 8 10 9 11 9 11 12 13 12 13 2 9 2 9 14 22 14 22 1 8 1 8 15 23 15 23 14 24 14 24 15 25 15 25 1 6 1 6 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 27 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 33 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-180.03 -0.066 -180.0586 -0.0383 179.9802 -0.0191 0.0172 180.0179 0.0013 -180.0018 -179.9877 0.0093 0.0204 -179.9753 -179.9906 0.0137 -0.0127 179.9851 179.9996 -0.0026 179.9947 -0.0224 -0.0015 179.9814 -0.0001 -180.0002 179.9957 -0.0044 180.1676 -0.0331 0.1624 179.9618 -0.0149 -180.0052 179.9908 0.0005 0.0071 -179.9963 -179.9904 0.0062 -0.0066 -179.9997 -180.0091 -0.0022 -0.1736 -179.9831 -180.1561 0.0344 -0.005 179.9991 179.9951 -0.0008 0.006 -179.9933 179.9964 -0.0029 0.0013 179.9972 -179.9952 0.0007 0.0051 180.0044 -180.0019 -0.0026 180.0002 -0.0005 -0.0005 -180.0012 -179.9999 -0.0002 0.0008 180.0005 -0.0001 -180.0002 -179.9994 0.0005 -0.0006 -180.0003 -180.0003 0.0 0.0004 -180.0 180.0005 0.0001 -0.0001 180.0003 -180.0003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.082621"
                                 y3="2.551147"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.059197"
                                 y3="-0.268238"
                                 z3="-0.000063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.053783"
                                 y3="0.62444"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.524525"
                                 y3="0.00594"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.331946"
                                 y3="-0.804138"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.242685"
                                 y3="1.410612"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.818533"
                                 y3="-0.522459"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.189393"
                                 y3="0.130987"
                                 z3="-0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.756063"
                                 y3="1.546215"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.460797"
                                 y3="-2.166676"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.280922"
                                 y3="2.302611"
                                 z3="0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.919574"
                                 y3="-1.952619"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.886706"
                                 y3="0.432937"
                                 z3="0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.781469"
                                 y3="-2.727084"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.6175"
                                 y3="1.785014"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.410637"
                                 y3="0.157787"
                                 z3="-0.000202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.419004"
                                 y3="1.143165"
                                 z3="-0.001175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.739899"
                                 y3="-1.209297"
                                 z3="0.000623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.755883"
                                 y3="0.74367"
                                 z3="-0.001279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.084589"
                                 y3="-1.582435"
                                 z3="0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.093893"
                                 y3="-0.61381"
                                 z3="-0.000454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.595012"
                                 y3="-2.825666"
                                 z3="-0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.116537"
                                 y3="3.379726"
                                 z3="0.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.907189"
                                 y3="-2.408799"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.914057"
                                 y3="0.069795"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.863978"
                                 y3="-3.814799"
                                 z3="-0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.4382"
                                 y3="2.503114"
                                 z3="0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.882743"
                                 y3="1.647788"
                                 z3="-0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.168545"
                                 y3="2.201837"
                                 z3="-0.001842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.954608"
                                 y3="-1.965868"
                                 z3="0.001351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.541645"
                                 y3="1.499367"
                                 z3="-0.002015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.347378"
                                 y3="-2.640534"
                                 z3="0.001127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.138903"
                                 y3="-0.915131"
                                 z3="-0.000536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C18H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.2053999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12N2O/c21-18-15-11-5-7-12-6-4-10-14(16(12)15)17(18)20-19-13-8-2-1-3-9-13/h1-11,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,12,13,17,18,10,11,7,16,5,6,4,8,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:33O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s10;s11;s12;s13;s14;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.041822 0.000000 2.876877 1.336441 0.000000 3.527176 3.594195 4.619897 0.000000 3.580328 2.450460 3.674778 1.441690 0.000000 2.442682 3.704182 4.367803 1.432668 2.394695 0.000000 4.837778 4.884350 5.983266 1.397735 2.502490 2.494005 0.000000 2.422514 1.310861 2.296810 2.338478 1.476444 2.419390 3.687499 0.000000 1.209716 2.566595 2.957178 2.345188 2.419876 1.492794 3.695691 1.524462 0.000000 4.915000 3.155065 4.488051 2.419045 1.368617 3.661740 2.874434 2.625971 3.779181 0.000000 3.207943 5.044393 5.592436 2.418023 3.667478 1.368794 2.875769 3.778029 2.635725 4.825700 0.000000 5.916597 5.255978 6.505554 2.404603 2.831047 3.758095 1.433725 4.272665 4.716953 2.468077 4.302890 0.000000 5.250338 5.987104 6.943130 2.400464 3.763864 2.818988 1.433100 4.707008 4.278037 4.300563 2.464594 2.574145 0.000000 5.928196 4.560333 5.883228 2.745076 2.408078 4.172627 2.436365 3.858423 4.728991 1.434654 5.054432 1.376619 3.797072 0.000000 4.599140 6.036616 6.771481 2.746934 4.183130 2.404147 2.441880 4.726937 3.868814 5.057730 1.433299 3.802236 1.378617 4.871349 0.000000 4.234504 2.389721 1.434858 5.937104 4.839152 5.790477 7.261104 3.600130 4.391938 5.397592 7.026893 7.627962 8.301904 6.831153 8.191389 0.000000 4.716677 3.644223 2.421435 7.036041 6.071690 6.667056 8.404244 4.718244 5.190739 6.747378 7.786731 8.894704 9.332774 8.174695 9.059270 1.409885 0.000000 5.362145 2.841084 2.491100 6.381208 5.088002 6.531098 7.589574 4.151590 5.273189 5.288082 7.850186 7.695457 8.781529 6.695664 8.877613 1.406177 2.448523 0.000000 6.111882 4.804458 3.704020 8.313207 7.254863 8.026326 9.657770 5.976762 6.561213 7.781426 9.170286 10.044125 10.647124 9.215884 10.425520 2.417321 1.395293 2.806827 0.000000 6.617141 4.234489 3.749144 7.773130 6.463565 7.915003 8.965999 5.545331 6.625833 6.571409 9.223630 9.011769 10.172927 7.948905 10.269871 2.414640 2.805691 1.395501 2.421034 0.000000 6.940193 5.046542 4.225607 8.640672 7.428278 8.578859 9.912847 6.327275 7.182451 7.712635 9.817977 10.102571 11.030378 9.123485 10.976716 2.791993 2.427388 2.428146 1.398929 1.398903 0.000000 5.401172 3.045791 4.349638 3.426516 2.151661 4.545424 3.961799 2.984346 4.374846 1.088049 5.789071 3.437284 5.388611 2.188678 6.118724 4.994619 6.394683 4.626457 7.285192 5.814077 7.045123 0.000000 3.145026 5.544763 5.858653 3.425334 4.548569 2.154304 3.964826 4.372925 2.988913 5.788268 1.089587 5.392474 3.437596 6.115995 2.189976 7.279072 7.860444 8.250445 9.255735 9.585484 10.038942 6.698132 0.000000 6.919358 6.338751 7.593133 3.392352 3.918839 4.656982 2.177946 5.357995 5.733584 3.454887 4.984188 1.087880 2.841810 2.149416 4.203806 8.704803 9.979696 8.729888 11.119315 10.025892 11.146560 4.332280 6.059163 0.000000 6.337409 6.981442 7.987121 3.390133 4.664708 3.908550 2.177610 5.724991 5.365139 4.983305 3.452371 2.840444 1.089643 4.199481 2.150125 9.325109 10.388661 9.738323 11.689380 11.122054 12.027393 6.056066 4.333793 2.675297 0.000000 6.947029 5.288610 6.625045 3.835789 3.378047 5.262217 3.427926 4.766826 5.760536 2.164538 6.131602 2.140560 4.704752 1.090840 5.867942 7.426455 8.810405 7.099284 9.750982 8.256099 9.512612 2.475195 7.198957 2.480231 4.938932 0.000000 5.355794 7.063750 7.723938 3.837366 5.272498 3.377111 3.431824 5.759945 4.778919 6.134058 2.166576 4.707418 2.142377 5.866276 1.090512 9.154369 9.950575 9.900480 11.331511 11.288082 11.945894 7.200859 2.481646 4.940533 2.479411 6.822217 0.000000 2.163033 2.085518 1.037543 4.703156 4.043039 4.132240 6.100370 2.567963 2.640760 5.072415 5.205020 6.828603 6.877594 6.394871 6.501691 2.134142 2.585975 3.407633 3.977266 4.548204 4.780022 5.113811 5.290785 7.909429 7.954882 7.236796 7.370739 0.000000 4.265493 3.971060 2.638258 7.044086 6.268276 6.459869 8.438910 4.824940 4.968059 7.125546 7.450149 9.092699 9.226407 8.520385 8.795927 2.180038 1.087895 3.437961 2.155433 3.893566 3.410987 6.925840 7.379691 10.179731 10.305555 9.255068 9.611468 2.351992 0.000000 5.443178 2.544510 2.742478 5.823137 4.441189 6.197780 6.925234 3.779093 5.109189 4.419969 7.556570 6.874195 8.200029 5.786366 8.450203 2.172067 3.436648 1.090450 3.897274 2.164218 3.418066 3.652267 8.089140 7.874265 9.099294 6.105284 9.508471 3.769271 4.340901 0.000000 6.707246 5.760353 4.572352 9.188350 8.203632 8.784779 10.555618 6.868722 7.297859 8.802213 9.855355 11.016048 11.478000 10.236374 11.162801 3.406325 2.152321 3.897005 1.090184 3.408889 2.160093 8.344926 9.839524 12.097502 12.537472 10.803060 12.021822 4.661266 2.474887 4.987454 0.000000 7.512552 4.900641 4.637653 8.304859 6.927173 8.603537 9.407453 6.191701 7.401409 6.824646 9.943955 9.292450 10.685631 8.129308 10.903406 3.403170 3.895929 2.152308 3.408771 1.090244 2.159837 5.945273 10.386597 10.257185 11.582996 8.294894 11.949302 5.513021 4.983795 2.486066 4.308720 0.000000 8.010337 6.114025 5.313071 9.707225 8.471576 9.665572 10.964470 7.402586 8.269747 8.690294 10.905348 11.107038 12.100932 10.084491 12.062495 3.879577 3.410929 3.411710 2.159714 2.159977 1.087585 7.966404 11.118446 12.138343 13.090067 10.414687 13.033339 5.847715 4.305638 4.314206 2.487272 2.487284 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8301539 0.1509503 0.1277255</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-9.94034 -9.92328 -9.92196 -9.92133 -9.91883 -9.91872 -9.91771 -9.91440 -9.91342 -9.91152 -9.91113 -9.91093 -9.90938 -9.90831 -9.90510 -9.90316 -0.99247 -0.96110 -0.82899 -0.80634 -0.77127 -0.76054 -0.73858 -0.68860 -0.68730 -0.67821 -0.66224 -0.62763 -0.59288 -0.57550 -0.56450 -0.55050 -0.53382 -0.51498 -0.49596 -0.48281 -0.47043 -0.45103 -0.44443 -0.42606 -0.41185 -0.41073 -0.40613 -0.40024 -0.39418 -0.38431 -0.38227 -0.38085 -0.37366 -0.36178 -0.35206 -0.33984 -0.33171 -0.32289 -0.31310 -0.30964 -0.30705 -0.30413 -0.27988 -0.26936 -0.25240 -0.23493 -0.23413 -0.21599 -0.20130 -0.18331</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.10857 -0.08850 -0.04769 -0.04030 -0.02242 0.00638 0.01651 0.06763 0.09069 0.09431 0.10022 0.10669 0.10681 0.11202 0.12347 0.12624 0.13261 0.13789 0.14483 0.14650 0.15076 0.16304 0.16959 0.17141 0.18785 0.19487 0.20354 0.21227 0.21785 0.22347 0.22588 0.23486 0.24145 0.25054 0.25285 0.26033 0.26980 0.27379 0.28135 0.28378 0.28514 0.28971 0.31050 0.32035 0.32155 0.32302 0.32484 0.33191 0.33329 0.33400 0.33984 0.34169 0.34370 0.35084 0.36361 0.36461 0.36530 0.37759 0.38075 0.38330 0.39608 0.39830 0.40036 0.40080 0.40097 0.40805 0.41592 0.41981 0.43317 0.44369 0.45139 0.45519 0.45745 0.46091 0.46230 0.46835 0.47603 0.47980 0.49332 0.50863 0.50885 0.53780 0.54421 0.56561 0.58514 0.59132 0.60546 0.60570 0.61424 0.61931 0.63828 0.64058 0.64818 0.65321 0.65577 0.66437 0.67385 0.69849 0.70827 0.72948 0.73910 0.75542 0.78388 0.78746 0.80588 0.83507 0.84380 0.86888 0.89671 0.90645 0.91659 0.93526 0.94488 0.95821 0.96644 0.99258 0.99627 1.00245 1.01314 1.02072 1.04440 1.06969 1.10750 1.11812 1.12726 1.13215 1.15310 1.16938 1.17541 1.18478 1.21192 1.21407 1.25324 1.25641 1.27730 1.30453 1.42054 1.43340 1.46823 1.48617 1.56322 1.69893 22.24191 22.27048 22.47961 22.52579 22.53878 22.55465 22.58498 22.59731 22.61366 22.63750 22.64920 22.67617 22.70548 22.71093 22.72140 22.78080 22.78387 22.82610 31.46552 31.56815 41.55294</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                     <array dataType="xsd:string"
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                        <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>
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                        <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>
                        <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">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>
                     </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="234">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="234">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="234">1.13240 0.85926 0.96848 0.84516 1.25361 1.17593 0.98799 0.33814 0.27170 0.35716 1.15976 0.83015 0.89512 0.74891 0.93171 1.12799 0.84833 -0.03418 0.16971 0.25378 1.15914 0.83107 0.82719 0.76740 0.94444 0.98410 1.16295 0.13287 0.17649 0.43945 1.17427 0.81358 0.74763 0.53107 0.93969 0.92581 0.77080 0.00174 0.06819 0.23207 1.17430 0.81373 0.75697 0.39421 0.90630 0.94346 0.77802 -0.27756 -0.12618 0.20563 1.17428 0.81371 0.75363 0.41631 0.91762 0.93242 0.78817 -0.15879 -0.26414 0.22404 1.17430 0.81381 0.75775 0.40048 0.92911 0.93037 0.77406 -0.32683 -0.17928 0.19750 1.17423 0.81393 0.74931 0.44455 0.87322 0.90339 0.84486 0.00150 0.28669 0.24299 1.17452 0.81366 0.78878 0.32292 0.92010 0.88571 0.70967 0.19472 0.19672 0.16731 1.17433 0.81402 0.75074 0.55926 0.93407 0.93916 0.75980 0.21940 0.07795 0.22919 1.17436 0.81399 0.75387 0.57180 0.91973 0.96560 0.73806 0.09600 0.20187 0.21670 1.17434 0.81402 0.75257 0.53213 0.94852 0.91326 0.76855 0.20439 0.07951 0.24855 1.17438 0.81398 0.75673 0.53895 0.94200 0.93106 0.74468 0.16311 0.11817 0.23813 1.17440 0.81412 0.75650 0.50507 0.91513 0.94758 0.75212 -0.06280 0.16002 0.24460 1.17438 0.81413 0.75564 0.50691 0.92479 0.93591 0.75857 0.07119 0.02954 0.24514 1.17440 0.81409 0.77139 0.28009 0.82059 0.94730 0.80774 -0.07683 -0.20800 0.19783 1.17431 0.81413 0.74918 0.53278 0.92192 0.93117 0.79081 0.09760 0.15674 0.25694 1.17431 0.81413 0.75189 0.52091 0.94628 0.91633 0.77972 0.09001 0.12966 0.23523 1.17439 0.81414 0.75778 0.50256 0.92997 0.93458 0.75487 0.04328 0.04121 0.23860 1.17440 0.81411 0.75705 0.51338 0.92089 0.94623 0.75078 -0.05195 0.12504 0.24338 1.17437 0.81417 0.75479 0.51461 0.94232 0.91492 0.76916 0.14438 -0.01487 0.24608 0.51664 0.21342 0.51568 0.20868 0.51856 0.23802 0.51775 0.23692 0.51810 0.25506 0.51760 0.25072 0.47552 0.17756 0.51768 0.24522 0.51202 0.21531 0.51837 0.25153 0.51826 0.25091 0.51904 0.24705</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8991 -0.9552 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3118</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.6422 -110.9195 -127.4389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4875 0.0030 -0.0060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.3580 -0.9193 -17.4387 -0.4875 0.0030 -0.0060</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.1953 -44.3729 0.0351 6.1648 9.5289 -0.0160 5.8735 0.4088 0.0112 0.0325</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7775.2157 -1628.2796 -137.8546 -76.7557 0.0020 -84.6934 0.0220 -0.2562 0.0620 -1541.9576 -1726.6260 -341.2906 -0.1319 -0.0750 -39.2774</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="-0.088469"
                                 y3="2.43206"
                                 z3="-0.00334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.074387"
                                 y3="-0.443791"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.039388"
                                 y3="0.506185"
                                 z3="0.000692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.525507"
                                 y3="-0.041072"
                                 z3="0.000289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.379078"
                                 y3="-0.901919"
                                 z3="0.00058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.165363"
                                 y3="1.342031"
                                 z3="-0.000382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.868622"
                                 y3="-0.503875"
                                 z3="0.000399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.198264"
                                 y3="-0.022325"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.676738"
                                 y3="1.400586"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.584101"
                                 y3="-2.284632"
                                 z3="0.001198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a11"
                                 x3="3.168859"
                                 y3="2.315847"
                                 z3="-0.001263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.05437"
                                 y3="-1.93037"
                                 z3="0.001116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.883597"
                                 y3="0.512562"
                                 z3="-0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.934874"
                                 y3="-2.778881"
                                 z3="0.00151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.533943"
                                 y3="1.877037"
                                 z3="-0.001128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.406212"
                                 y3="0.150218"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.369011"
                                 y3="1.194288"
                                 z3="0.001291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.821741"
                                 y3="-1.207175"
                                 z3="-0.001689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.742887"
                                 y3="0.877112"
                                 z3="0.000727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.198223"
                                 y3="-1.506461"
                                 z3="-0.002238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.166678"
                                 y3="-0.472649"
                                 z3="-0.001042">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.742958"
                                 y3="-2.984556"
                                 z3="0.001445">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a23"
                                 x3="2.925013"
                                 y3="3.382987"
                                 z3="-0.001877">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="5.065753"
                                 y3="-2.352502"
                                 z3="0.001297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="5.941454"
                                 y3="0.223468"
                                 z3="-0.000233">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="3.090705"
                                 y3="-3.863696"
                                 z3="0.002009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.330089"
                                 y3="2.629663"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-1.743741"
                                 y3="1.506345"
                                 z3="0.002271">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-4.041622"
                                 y3="2.241104"
                                 z3="0.002672">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.064171"
                                 y3="-1.994769"
                                 z3="-0.002593">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-6.48202"
                                 y3="1.685613"
                                 z3="0.001673">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-5.519369"
                                 y3="-2.55412"
                                 z3="-0.003605">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-7.234369"
                                 y3="-0.715716"
                                 z3="-0.001476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C18H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.2053999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12N2O/c21-18-15-11-5-7-12-6-4-10-14(16(12)15)17(18)20-19-13-8-2-1-3-9-13/h1-11,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,12,13,17,18,10,11,7,16,5,6,4,8,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:33O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s10;s11;s12;s13;s14;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.040159 0.000000 2.741368 1.354135 0.000000 3.598509 3.622350 4.597581 0.000000 3.642681 2.495871 3.697116 1.433651 0.000000 2.503583 3.699344 4.287023 1.429224 2.377721 0.000000 4.927302 4.943375 5.993730 1.420614 2.521164 2.511665 0.000000 2.471080 1.340624 2.299219 2.327319 1.472416 2.393940 3.701813 0.000000 1.284325 2.543259 2.859597 2.344425 2.407242 1.489776 3.716867 1.501204 0.000000 5.004467 3.233613 4.573655 2.433065 1.397830 3.672949 2.896573 2.653032 3.795279 0.000000 3.259402 5.061694 5.513685 2.443148 3.682029 1.398329 2.905254 3.780409 2.654878 4.865786 0.000000 6.016139 5.339856 6.562826 2.430405 2.866164 3.778486 1.438538 4.302347 4.743803 2.495543 4.337567 0.000000 5.329721 6.034251 6.922988 2.422210 3.779207 2.841974 1.436425 4.715766 4.299564 4.325618 2.488406 2.579832 0.000000 6.024494 4.639701 5.961119 2.768244 2.437927 4.192143 2.459174 3.884281 4.750487 1.438357 5.100099 1.404721 3.825064 0.000000 4.655615 6.069564 6.714754 2.777222 4.204256 2.428251 2.472123 4.733465 3.886520 5.101084 1.433878 3.837491 1.408564 4.922865 0.000000 4.026691 2.406295 1.412417 5.934803 4.899592 5.697620 7.304181 3.608603 4.270117 5.552632 6.922537 7.745265 8.297725 6.984912 8.125760 0.000000 4.455911 3.679382 2.429121 7.004319 6.118383 6.536044 8.410848 4.726536 5.049964 6.895101 7.620852 8.984254 9.277689 8.314614 8.929095 1.420234 0.000000 5.213574 2.851440 2.472325 6.453477 5.209771 6.507217 7.722456 4.190980 5.199686 5.512173 7.828166 7.909244 8.873579 6.937011 8.906729 1.419571 2.463034 0.000000 5.864326 4.851771 3.722028 8.319219 7.340800 7.921904 9.710213 6.008849 6.440932 7.980061 9.027136 10.191575 10.632736 9.416466 10.325361 2.447126 1.410013 2.834618 0.000000 6.451475 4.258555 3.745529 7.861512 6.605026 7.895334 9.122109 5.596850 6.554852 6.826820 9.198810 9.262299 10.282001 8.232031 10.303548 2.440469 2.825181 1.408642 2.445013 0.000000 6.736614 5.092373 4.241774 8.702893 7.557957 8.527366 10.035350 6.380853 7.095164 7.959765 9.743099 10.324475 11.094108 9.389195 10.955561 2.829865 2.451590 2.457287 1.414729 1.416571 0.000000 5.480057 3.123816 4.463935 3.441159 2.177619 4.554404 3.990433 3.011894 4.385642 1.094264 5.829175 3.475163 5.419845 2.201545 6.164954 5.200233 6.602648 4.898528 7.548422 6.122288 7.352058 0.000000 3.159958 5.535290 5.737706 3.447287 4.555254 2.177744 3.999762 4.362489 2.997442 5.824084 1.094645 5.432054 3.474967 6.161876 2.203756 7.108812 7.615326 8.160164 9.022855 9.481227 9.875464 6.731045 0.000000 7.032642 6.429969 7.658663 3.434466 3.961788 4.697003 2.202395 5.396497 5.774870 3.482314 5.039017 1.095943 2.870849 2.173118 4.262842 8.833901 10.079409 8.960990 11.280829 10.298786 11.388651 4.368758 6.121977 0.000000 6.421671 7.047501 7.985848 3.426175 4.699125 3.938280 2.196738 5.748448 5.394706 5.027633 3.473519 2.863582 1.096648 4.248955 2.171492 9.347954 10.356070 9.867458 11.702610 11.273201 12.128127 6.108664 4.368235 2.720749 0.000000 7.052923 5.389225 6.738969 3.864182 3.420788 5.287330 3.448704 4.808570 5.791365 2.182499 6.180038 2.160186 4.729281 1.095951 5.919372 7.636848 9.012800 7.405338 10.025348 8.617592 9.858923 2.506951 7.248578 2.486870 4.983140 0.000000 5.422161 7.103763 7.669313 3.872792 5.299299 3.416649 3.457593 5.776563 4.812932 6.179218 2.183895 4.735121 2.163672 5.915185 1.095580 9.081334 9.804736 9.923575 11.210809 11.311626 11.907981 7.249913 2.520295 4.989173 2.482649 6.868666 0.000000 1.896551 2.061813 1.042943 4.541033 3.943569 3.912556 5.961510 2.471481 2.422789 5.044406 4.978850 6.740111 6.701434 6.344494 6.288619 2.145437 2.643752 3.417791 4.048346 4.583718 4.845494 5.133407 5.031805 7.826871 7.791534 7.225594 7.162467 0.000000 3.957767 4.001643 2.649319 6.952374 6.265986 6.271762 8.372985 4.806219 4.792639 7.220183 7.210870 9.107485 9.091061 8.594867 8.583290 2.185305 1.096818 3.455285 2.180546 3.921988 3.446786 7.085176 7.059597 10.200269 10.184923 9.388219 9.379764 2.412494 0.000000 5.334006 2.522851 2.702769 5.921270 4.575674 6.203408 7.091290 3.812351 5.052014 4.657302 7.578396 7.118833 8.333890 6.050074 8.527732 2.172088 3.445679 1.092803 3.927243 2.189206 3.455779 3.933691 8.049260 8.137791 9.274797 6.432372 9.583787 3.741839 4.347190 0.000000 6.436980 5.811787 4.596524 9.171532 8.276001 8.654207 10.579682 6.895162 7.164430 8.990281 9.671437 11.139608 11.425993 10.421594 11.017627 3.437737 2.169380 3.930053 1.095442 3.440565 2.181179 8.602953 9.558942 12.233456 12.509220 11.064895 11.849775 4.741670 2.502822 5.022642 0.000000 7.372698 4.920505 4.634194 8.428254 7.093544 8.615980 9.609262 6.253105 7.350610 7.108581 9.960015 9.594038 10.845564 8.457232 10.986548 3.432039 3.920958 2.167073 3.438508 1.095777 2.179803 6.277105 10.322637 10.587043 11.792603 8.709098 12.024241 5.544618 5.017764 2.518109 4.347651 0.000000 7.808482 6.165981 5.336748 9.783165 8.615460 9.622333 11.105012 7.464906 8.189282 8.956948 10.835937 11.353899 12.180056 10.376424 12.050541 3.924873 3.443603 3.447834 2.182115 2.184301 1.095009 8.293696 10.955017 12.408549 13.209254 10.794301 13.002199 5.923223 4.351602 4.361941 2.516430 2.514152 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8270359 0.1493662 0.1265168</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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11325 NPrTT= 59130 LenC2= 9560 LenP2D= 31088.</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= 234 RedAO= T EigKep= 1.85D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33.</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">-876.375768421844</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.334019324366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041749097478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.543913715146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209894390780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.586749397473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042835682326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.663573221764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076823824291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.671772932424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008199710661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674263111431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002490179007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674520553164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257441733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674571900875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051347711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674574573268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002672392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674611540239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036966971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674611386916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000153323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674611792278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000405362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674611860094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674611899652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674611903174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674611903323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674611903319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.674611903323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-876.674611903</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">8.731898367070e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.918392474731e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.729309155773e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675772.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185692 IEndB=      185692 NGot=   402653184 MDV=    24466233</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24466233 LenY=    24411036</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.53718263e-01 -3.75802825e-01 -2.08898950e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053058944 0.080059153 0.000000338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008604095 -0.008712410 0.000007183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024049061 0.001964847 -0.000012220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018322065 0.004661876 -0.000000807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000197294 0.030060792 0.000001021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015519258 -0.023955557 0.000000649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008589513 -0.003780918 0.000001117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029966408 -0.000053793 0.000003475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038748809 -0.073730614 -0.000003540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001473377 -0.019599179 0.000000463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014680803 0.014901133 0.000000764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018202279 0.010116709 0.000001253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004298577 -0.020531148 -0.000003272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015153173 -0.013486766 -0.000001395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002017775 0.021547868 0.000001511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018638491 0.013958857 0.000006428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001936533 0.000826332 0.000004682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009822505 -0.006313161 0.000003519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008010716 0.008518280 -0.000007420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631453 -0.008828906 0.000003085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011451531 -0.003002237 -0.000001221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003667431 -0.002091879 -0.000000732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001092388 0.003573329 0.000000109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004665952 -0.003771005 -0.000000218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005024638 -0.000293901 0.000000827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001689684 -0.003474689 -0.000000217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003529661 0.001450421 0.000000202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004292854 -0.004030741 -0.000002095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002817659 0.005371767 -0.000002951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002775451 0.000921730 0.000000700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002645230 0.002601615 -0.000003035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000674526 -0.003578151 0.000002535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005058252 -0.001299652 -0.000000736</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080059153</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015515168</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">-876.688019563268</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688041547119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021983852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688041426080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000121039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688041540156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688041721365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688041726005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688041726066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688041726101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688041726111</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">-876.688041726</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">8.723410062644e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.901363074174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.721278066152e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675772.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185692 IEndB=      185692 NGot=   402653184 MDV=    24466233</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24466233 LenY=    24411036</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.723410062644D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2222.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T22:23:36.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.189830 0.068724 -0.425093 -0.204858 0.431124 0.402743 0.528708 -0.334676 -0.174118 -0.457913 -0.451971 -0.435848 -0.421191 -0.206710 -0.216194 0.471411 -0.425575 -0.358484 -0.191386 -0.193305 -0.259951 0.269942 0.275644 0.243423 0.245333 0.226837 0.231684 0.346917 0.237097 0.272662 0.230101 0.230837 0.233915</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">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>
                           <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">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>
                        </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="234">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="234">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="234">1.13252 0.85919 0.97012 0.88246 1.21456 1.15222 1.00053 0.34702 0.31358 0.38540 1.15986 0.83008 0.89845 0.78850 0.92114 1.11133 0.83690 -0.00754 0.16747 0.25554 1.15917 0.83103 0.83065 0.76966 0.95330 0.99494 1.13771 0.12870 0.17850 0.43256 1.17428 0.81360 0.74697 0.53517 0.93432 0.92413 0.77339 -0.01849 0.06940 0.23304 1.17431 0.81376 0.75502 0.41428 0.90316 0.93691 0.77978 -0.27199 -0.13488 0.20721 1.17431 0.81374 0.75230 0.44079 0.90849 0.92932 0.78634 -0.17322 -0.26105 0.22503 1.17433 0.81384 0.75722 0.41669 0.92067 0.92554 0.77195 -0.32315 -0.17739 0.20004 1.17424 0.81395 0.75035 0.43465 0.86897 0.89792 0.84743 -0.01774 0.27003 0.24993 1.17458 0.81371 0.78452 0.34950 0.90644 0.87291 0.70629 0.16537 0.21114 0.18691 1.17437 0.81405 0.75139 0.56951 0.92885 0.92972 0.75176 0.20536 0.08793 0.23258 1.17440 0.81401 0.75496 0.57859 0.91304 0.95981 0.72997 0.10433 0.19176 0.21832 1.17438 0.81405 0.75183 0.55559 0.94004 0.90684 0.76127 0.20055 0.07334 0.25207 1.17442 0.81400 0.75614 0.56113 0.93968 0.91906 0.73704 0.16393 0.10718 0.24186 1.17443 0.81414 0.75651 0.51611 0.90630 0.94209 0.74797 -0.05423 0.15366 0.24908 1.17442 0.81415 0.75576 0.51843 0.92085 0.92649 0.75349 0.05685 0.04639 0.24952 1.17439 0.81413 0.77063 0.28396 0.82177 0.94949 0.80662 -0.06994 -0.20180 0.19885 1.17435 0.81415 0.74917 0.54400 0.91582 0.92455 0.78473 0.09447 0.14814 0.25658 1.17434 0.81414 0.75190 0.53432 0.93859 0.91420 0.77380 0.08267 0.13554 0.23825 1.17442 0.81417 0.75752 0.51517 0.92108 0.92965 0.75138 0.03295 0.04936 0.24275 1.17443 0.81414 0.75665 0.52576 0.91385 0.93957 0.74704 -0.04018 0.11336 0.24646 1.17441 0.81420 0.75472 0.52977 0.93671 0.90594 0.76270 0.14466 -0.01670 0.24991 0.51368 0.21948 0.51274 0.21103 0.51451 0.24441 0.51442 0.24353 0.51544 0.25985 0.51496 0.25525 0.46571 0.17457 0.51349 0.25011 0.51098 0.21621 0.51559 0.25642 0.51565 0.25739 0.51547 0.25413</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.257585 0.038268 -0.416218 -0.185810 0.422445 0.403955 0.520262 -0.289738 -0.171375 -0.445530 -0.439182 -0.429976 -0.414440 -0.206056 -0.216344 0.451897 -0.405957 -0.357754 -0.188456 -0.191075 -0.256324 0.266847 0.276229 0.241082 0.242050 0.224704 0.229793 0.359711 0.236401 0.272816 0.227989 0.226968 0.230402</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">5.21447145e-01 -4.56614567e-01 2.95127478e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3254 -1.1606 0.0075</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7617</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.8112 -110.9735 -128.2098</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1115 -0.0077 0.0239</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.8537 -1.3087 -18.5450 -0.1115 -0.0077 0.0239</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.3764 -36.8256 0.0566 12.2768 10.4254 -0.0093 6.5959 1.9825 0.0635 -0.1024</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7780.3667 -1615.5636 -139.5585 -25.4171 -0.2217 -33.3799 0.3143 -0.3114 0.2532 -1551.4774 -1754.6074 -346.1314 0.2745 -0.0973 -18.3053</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">-876.6880417</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.74E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.553E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.7607095,-0.9729793,-13.7877302,-0.0829083,-0.0057521,0.017772</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H12N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5214471 -0.4566146 0.0029513</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="-0.08846904"
                        y3="2.4320603"
                        z3="-0.00333952">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008007 0.000038493 0.000207024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012043 0.000057862 -0.000031624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000079338 -0.000023167 0.000052434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000041469 0.000026242 0.000000348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000021263 0.000081046 -0.000013817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000016522 -0.000079777 0.000073729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000031707 0.000024201 0.000006562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000093101 -0.000088434 0.000176986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000033533 0.000017940 -0.000379945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000045137 -0.000000923 0.000002156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020465 0.000026850 0.000018506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000027311 -0.000002028 -0.000003700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023822 -0.000025215 -0.000005255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000028415 -0.000029973 -0.000001870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000029860 0.000014616 -0.000008141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011130 0.000022683 0.000011546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007348 -0.000004975 0.000002080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000055376 -0.000002591 -0.000004131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000017585 0.000020861 -0.000000569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000036617 -0.000018772 0.000001329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011595 -0.000017479 0.000000964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006222 -0.000015756 -0.000001118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014956 0.000013661 0.000000704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000019330 0.000007285 -0.000001707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006571 -0.000013721 0.000003537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010020 -0.000006729 0.000001246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010003 0.000018368 -0.000001103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002205 -0.000041356 -0.000102253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005540 0.000007651 -0.000002420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001450 0.000004429 -0.000000763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007962 0.000002329 -0.000000384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000642 -0.000009627 0.000000174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000013002 -0.000003994 -0.000000527</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.07438715"
                        y3="-0.44379133"
                        z3="-0.00000013"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.03938783"
                        y3="0.50618461"
                        z3="0.00069245"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.5255069"
                        y3="-0.04107231"
                        z3="0.00028891"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.37907813"
                        y3="-0.901919"
                        z3="0.00057995"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.16536293"
                        y3="1.34203143"
                        z3="-0.00038168"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.86862237"
                        y3="-0.50387473"
                        z3="0.00039863"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.19826374"
                        y3="-0.02232512"
                        z3="0.0000345"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.67673769"
                        y3="1.40058644"
                        z3="-0.00003845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.58410059"
                        y3="-2.28463173"
                        z3="0.00119791"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.16885945"
                        y3="2.31584722"
                        z3="-0.00126264"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.05437005"
                        y3="-1.93036956"
                        z3="0.00111605"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.88359706"
                        y3="0.51256166"
                        z3="-0.00027286"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.93487438"
                        y3="-2.77888056"
                        z3="0.00150952"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.53394281"
                        y3="1.87703699"
                        z3="-0.00112838"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.40621236"
                        y3="0.15021782"
                        z3="0.00007554"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.36901076"
                        y3="1.1942878"
                        z3="0.001291"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.82174129"
                        y3="-1.20717504"
                        z3="-0.001689"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.74288713"
                        y3="0.87711224"
                        z3="0.00072704"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.19822279"
                        y3="-1.50646077"
                        z3="-0.00223779"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.16667845"
                        y3="-0.472649"
                        z3="-0.0010419"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.74295812"
                        y3="-2.98455569"
                        z3="0.00144527"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.92501295"
                        y3="3.38298675"
                        z3="-0.00187653"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.06575295"
                        y3="-2.35250171"
                        z3="0.00129706"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.94145418"
                        y3="0.22346795"
                        z3="-0.00023319"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.09070492"
                        y3="-3.86369586"
                        z3="0.0020092"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.33008935"
                        y3="2.62966338"
                        z3="-0.00169955"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.74374063"
                        y3="1.50634528"
                        z3="0.00227115"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.04162167"
                        y3="2.24110382"
                        z3="0.00267231"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.0641708"
                        y3="-1.99476905"
                        z3="-0.00259329"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.48202041"
                        y3="1.68561322"
                        z3="0.00167265"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.51936921"
                        y3="-2.55412048"
                        z3="-0.00360527"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.23436906"
                        y3="-0.71571593"
                        z3="-0.00147594"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.2053999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H12N2O/c21-18-15-11-5-7-12-6-4-10-14(16(12)15)17(18)20-19-13-8-2-1-3-9-13/h1-11,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,12,13,17,18,10,11,7,16,5,6,4,8,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:33O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s10;s11;s12;s13;s14;s15;s3;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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286965</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H12N2O)]</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="-0.08847"
                        y3="2.43206"
                        z3="-0.00334"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.07439"
                        y3="-0.44379"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.03939"
                        y3="0.50619"
                        z3="0.00069"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.52551"
                        y3="-0.04107"
                        z3="0.00029"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.37908"
                        y3="-0.90192"
                        z3="0.00058"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.16536"
                        y3="1.34203"
                        z3="-0.00038"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.86862"
                        y3="-0.50388"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.19826"
                        y3="-0.02233"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.67674"
                        y3="1.40059"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5841"
                        y3="-2.28463"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.16886"
                        y3="2.31585"
                        z3="-0.00126"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.05437"
                        y3="-1.93037"
                        z3="0.00112"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.8836"
                        y3="0.51256"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.93487"
                        y3="-2.77888"
                        z3="0.00151"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.53394"
                        y3="1.87704"
                        z3="-0.00113"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.40621"
                        y3="0.15022"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.36901"
                        y3="1.19429"
                        z3="0.00129"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.82174"
                        y3="-1.20718"
                        z3="-0.00169"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.74289"
                        y3="0.87711"
                        z3="0.00073"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.19822"
                        y3="-1.50646"
                        z3="-0.00224"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.16668"
                        y3="-0.47265"
                        z3="-0.00104"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.74296"
                        y3="-2.98456"
                        z3="0.00145"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.92501"
                        y3="3.38299"
                        z3="-0.00188"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.06575"
                        y3="-2.3525"
                        z3="0.0013"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.94145"
                        y3="0.22347"
                        z3="-0.00023"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0907"
                        y3="-3.8637"
                        z3="0.00201"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.33009"
                        y3="2.62966"
                        z3="-0.0017"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.74374"
                        y3="1.50635"
                        z3="0.00227"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.04162"
                        y3="2.2411"
                        z3="0.00267"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.06417"
                        y3="-1.99477"
                        z3="-0.00259"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.48202"
                        y3="1.68561"
                        z3="0.00167"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.51937"
                        y3="-2.55412"
                        z3="-0.00361"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.23437"
                        y3="-0.71572"
                        z3="-0.00148"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C18H12N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.2053999999998</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/C18H12N2O/c21-18-15-11-5-7-12-6-4-10-14(16(12)15)17(18)20-19-13-8-2-1-3-9-13/h1-11,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,12,13,17,18,10,11,7,16,5,6,4,8,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:33O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s10;s11;s12;s13;s14;s15;s3;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-18714.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=000286965-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">000286965</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000380 0.000056 0.007211 0.001991</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.005673e-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">1431.0559866461</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-0.088469"
                                 y3="2.43206"
                                 z3="-0.00334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.074387"
                                 y3="-0.443791"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.039388"
                                 y3="0.506185"
                                 z3="0.000692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.525507"
                                 y3="-0.041072"
                                 z3="0.000289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.379078"
                                 y3="-0.901919"
                                 z3="0.00058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.165363"
                                 y3="1.342031"
                                 z3="-0.000382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.868622"
                                 y3="-0.503875"
                                 z3="0.000399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.198264"
                                 y3="-0.022325"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.676738"
                                 y3="1.400586"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.584101"
                                 y3="-2.284632"
                                 z3="0.001198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.168859"
                                 y3="2.315847"
                                 z3="-0.001263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.05437"
                                 y3="-1.93037"
                                 z3="0.001116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.883597"
                                 y3="0.512562"
                                 z3="-0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.934874"
                                 y3="-2.778881"
                                 z3="0.00151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.533943"
                                 y3="1.877037"
                                 z3="-0.001128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.406212"
                                 y3="0.150218"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.369011"
                                 y3="1.194288"
                                 z3="0.001291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.821741"
                                 y3="-1.207175"
                                 z3="-0.001689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.742887"
                                 y3="0.877112"
                                 z3="0.000727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.198223"
                                 y3="-1.506461"
                                 z3="-0.002238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.166678"
                                 y3="-0.472649"
                                 z3="-0.001042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.742958"
                                 y3="-2.984556"
                                 z3="0.001445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.925013"
                                 y3="3.382987"
                                 z3="-0.001877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.065753"
                                 y3="-2.352502"
                                 z3="0.001297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.941454"
                                 y3="0.223468"
                                 z3="-0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.090705"
                                 y3="-3.863696"
                                 z3="0.002009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.330089"
                                 y3="2.629663"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.743741"
                                 y3="1.506345"
                                 z3="0.002271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.041622"
                                 y3="2.241104"
                                 z3="0.002672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.064171"
                                 y3="-1.994769"
                                 z3="-0.002593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.48202"
                                 y3="1.685613"
                                 z3="0.001673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.519369"
                                 y3="-2.55412"
                                 z3="-0.003605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.234369"
                                 y3="-0.715716"
                                 z3="-0.001476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C18H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.2053999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12N2O/c21-18-15-11-5-7-12-6-4-10-14(16(12)15)17(18)20-19-13-8-2-1-3-9-13/h1-11,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,12,13,17,18,10,11,7,16,5,6,4,8,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:33O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s10;s11;s12;s13;s14;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.040159 0.000000 2.741367 1.354135 0.000000 3.598509 3.622350 4.597582 0.000000 3.642681 2.495871 3.697116 1.433652 0.000000 2.503584 3.699343 4.287024 1.429223 2.377721 0.000000 4.927301 4.943374 5.993730 1.420614 2.521164 2.511665 0.000000 2.471079 1.340625 2.299219 2.327319 1.472416 2.393939 3.701813 0.000000 1.284325 2.543259 2.859597 2.344424 2.407241 1.489776 3.716866 1.501204 0.000000 5.004467 3.233613 4.573656 2.433065 1.397830 3.672949 2.896573 2.653032 3.795279 0.000000 3.259401 5.061693 5.513685 2.443148 3.682029 1.398329 2.905254 3.780408 2.654877 4.865786 0.000000 6.016139 5.339856 6.562826 2.430405 2.866165 3.778486 1.438538 4.302347 4.743803 2.495542 4.337568 0.000000 5.329721 6.034251 6.922988 2.422210 3.779208 2.841974 1.436426 4.715766 4.299564 4.325618 2.488406 2.579833 0.000000 6.024494 4.639701 5.961119 2.768245 2.437927 4.192143 2.459174 3.884281 4.750487 1.438357 5.100099 1.404721 3.825065 0.000000 4.655615 6.069564 6.714754 2.777222 4.204256 2.428251 2.472124 4.733465 3.886520 5.101084 1.433879 3.837492 1.408563 4.922865 0.000000 4.026690 2.406295 1.412417 5.934803 4.899591 5.697619 7.304180 3.608603 4.270117 5.552632 6.922536 7.745265 8.297724 6.984912 8.125759 0.000000 4.455911 3.679382 2.429121 7.004320 6.118383 6.536044 8.410848 4.726537 5.049965 6.895102 7.620852 8.984255 9.277689 8.314614 8.929095 1.420234 0.000000 5.213574 2.851440 2.472325 6.453476 5.209770 6.507217 7.722455 4.190980 5.199686 5.512173 7.828165 7.909244 8.873579 6.937011 8.906729 1.419571 2.463034 0.000000 5.864326 4.851771 3.722028 8.319219 7.340799 7.921904 9.710213 6.008849 6.440932 7.980061 9.027136 10.191575 10.632735 9.416465 10.325361 2.447126 1.410013 2.834618 0.000000 6.451475 4.258556 3.745529 7.861512 6.605026 7.895335 9.122109 5.596851 6.554853 6.826821 9.198810 9.262299 10.282001 8.232031 10.303549 2.440470 2.825181 1.408643 2.445013 0.000000 6.736614 5.092373 4.241773 8.702893 7.557957 8.527366 10.035349 6.380853 7.095164 7.959765 9.743098 10.324475 11.094107 9.389194 10.955561 2.829865 2.451589 2.457287 1.414728 1.416571 0.000000 5.480057 3.123817 4.463936 3.441160 2.177619 4.554404 3.990433 3.011894 4.385642 1.094265 5.829174 3.475163 5.419846 2.201544 6.164954 5.200233 6.602648 4.898527 7.548421 6.122288 7.352058 0.000000 3.159959 5.535290 5.737706 3.447287 4.555254 2.177745 3.999762 4.362489 2.997442 5.824084 1.094646 5.432055 3.474967 6.161877 2.203756 7.108812 7.615327 8.160164 9.022855 9.481227 9.875463 6.731046 0.000000 7.032642 6.429969 7.658663 3.434466 3.961788 4.697003 2.202395 5.396497 5.774870 3.482313 5.039017 1.095943 2.870849 2.173119 4.262843 8.833901 10.079409 8.960989 11.280829 10.298786 11.388650 4.368758 6.121978 0.000000 6.421671 7.047500 7.985848 3.426175 4.699125 3.938280 2.196739 5.748447 5.394705 5.027633 3.473519 2.863583 1.096648 4.248956 2.171492 9.347953 10.356070 9.867458 11.702610 11.273201 12.128126 6.108664 4.368235 2.720749 0.000000 7.052923 5.389225 6.738970 3.864182 3.420788 5.287330 3.448703 4.808570 5.791365 2.182498 6.180038 2.160185 4.729281 1.095950 5.919372 7.636848 9.012800 7.405338 10.025348 8.617593 9.858922 2.506951 7.248578 2.486870 4.983140 0.000000 5.422160 7.103762 7.669313 3.872791 5.299298 3.416649 3.457593 5.776562 4.812931 6.179218 2.183895 4.735121 2.163671 5.915185 1.095580 9.081333 9.804736 9.923574 11.210809 11.311626 11.907980 7.249913 2.520295 4.989173 2.482649 6.868665 0.000000 1.896551 2.061812 1.042943 4.541033 3.943569 3.912557 5.961510 2.471481 2.422789 5.044407 4.978850 6.740111 6.701434 6.344494 6.288620 2.145436 2.643752 3.417790 4.048346 4.583718 4.845493 5.133407 5.031805 7.826871 7.791534 7.225594 7.162467 0.000000 3.957767 4.001644 2.649319 6.952375 6.265986 6.271762 8.372985 4.806220 4.792640 7.220183 7.210869 9.107485 9.091062 8.594867 8.583290 2.185305 1.096818 3.455285 2.180546 3.921988 3.446786 7.085177 7.059598 10.200269 10.184924 9.388220 9.379764 2.412494 0.000000 5.334006 2.522852 2.702769 5.921270 4.575674 6.203408 7.091290 3.812352 5.052014 4.657303 7.578395 7.118833 8.333890 6.050074 8.527732 2.172088 3.445679 1.092803 3.927242 2.189206 3.455778 3.933691 8.049260 8.137792 9.274797 6.432372 9.583787 3.741839 4.347190 0.000000 6.436979 5.811786 4.596524 9.171531 8.276001 8.654206 10.579681 6.895161 7.164430 8.990281 9.671436 11.139607 11.425992 10.421593 11.017626 3.437737 2.169380 3.930053 1.095442 3.440565 2.181179 8.602952 9.558941 12.233456 12.509220 11.064895 11.849775 4.741669 2.502821 5.022641 0.000000 7.372697 4.920505 4.634194 8.428253 7.093543 8.615980 9.609261 6.253105 7.350609 7.108582 9.960015 9.594038 10.845564 8.457232 10.986548 3.432039 3.920958 2.167073 3.438507 1.095776 2.179802 6.277104 10.322637 10.587043 11.792602 8.709098 12.024240 5.544617 5.017763 2.518109 4.347650 0.000000 7.808482 6.165981 5.336748 9.783165 8.615460 9.622333 11.105012 7.464906 8.189283 8.956948 10.835937 11.353899 12.180056 10.376423 12.050541 3.924873 3.443603 3.447834 2.182115 2.184301 1.095010 8.293696 10.955018 12.408549 13.209254 10.794301 13.002198 5.923223 4.351601 4.361941 2.516430 2.514152 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H12N2O</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="0.000626"
                                 y3="-2.395534"
                                 z3="-0.002402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.025273"
                                 y3="0.466748"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.977363"
                                 y3="-0.496167"
                                 z3="0.001149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.579729"
                                 y3="0.112658"
                                 z3="0.000298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.421785"
                                 y3="0.957951"
                                 z3="0.000391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.238287"
                                 y3="-1.275181"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.916475"
                                 y3="0.593548"
                                 z3="0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.252951"
                                 y3="0.062499"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.750588"
                                 y3="-1.353824"
                                 z3="0.000532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.608125"
                                 y3="2.343306"
                                 z3="0.000565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.254837"
                                 y3="-2.235363"
                                 z3="-0.000559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.082951"
                                 y3="2.022421"
                                 z3="0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.945077"
                                 y3="-0.409096"
                                 z3="-0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.952103"
                                 y3="2.855743"
                                 z3="0.000641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.613873"
                                 y3="-1.778167"
                                 z3="-0.000643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.348867"
                                 y3="-0.158683"
                                 z3="0.000505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.297485"
                                 y3="-1.215653"
                                 z3="0.002103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.782681"
                                 y3="1.192977"
                                 z3="-0.001658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.675518"
                                 y3="-0.917051"
                                 z3="0.001524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.163077"
                                 y3="1.473656"
                                 z3="-0.002217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.117489"
                                 y3="0.426866"
                                 z3="-0.00064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.757611"
                                 y3="3.031812"
                                 z3="0.000645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.025417"
                                 y3="-3.305697"
                                 z3="-0.000825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.088544"
                                 y3="2.458166"
                                 z3="0.000432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.998936"
                                 y3="-0.105749"
                                 z3="-0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.093277"
                                 y3="3.942563"
                                 z3="0.000793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.420106"
                                 y3="-2.519978"
                                 z3="-0.001029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.668242"
                                 y3="-1.492245"
                                 z3="0.003021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.955996"
                                 y3="-2.257954"
                                 z3="0.003791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.035811"
                                 y3="1.990725"
                                 z3="-0.002853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.40367"
                                 y3="-1.735455"
                                 z3="0.002767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.498336"
                                 y3="2.516884"
                                 z3="-0.003891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.188364"
                                 y3="0.655499"
                                 z3="-0.001085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C18H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.2053999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H12N2O/c21-18-15-11-5-7-12-6-4-10-14(16(12)15)17(18)20-19-13-8-2-1-3-9-13/h1-11,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,12,13,17,18,10,11,7,16,5,6,4,8,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:33O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s10;s11;s12;s13;s14;s15;s3;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">0.8270359 0.1493662 0.1265168</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= 11325 NPrTT= 59130 LenC2= 9560 LenP2D= 31088.</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= 234 RedAO= T EigKep= 1.85D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 223 223 223 223 223 MxSgAt= 33 MxSgA2= 33.</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">-876.408843385969</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.309387707561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099455678408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.548431503370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239043795808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.568176622358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019745118988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.672869161141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104692538783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.683195920534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010326759393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.687310879944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004114959410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.687890022027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000579142084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688013390020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123367993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688023292519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009902499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688035252711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011960192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688033710983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001541728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688035612421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001901438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688035616364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688035694372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688035702208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688035702533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688035702601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.688035702613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-876.688035703</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">8.723410483453e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.901363186022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.721278115328e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384676156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186076 IEndB=      186076 NGot=   402653184 MDV=    24465849</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24465849 LenY=    24410652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652616 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=384500076.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.16D+03 2.70D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 3.72D+02 3.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 2.15D+00 1.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.17D-03 2.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.98D-07 5.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.14D-11 3.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 6.64D-15 7.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 504 with 102 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 266.89 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">477.721 3.556 244.988 0.007 -0.028 77.952</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">976.745 7.873 599.742 0.034 -0.031 117.729</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">PT2423.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T22:33:52.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.76435 -14.07121 -14.05775 -9.99214 -9.95736 -9.94666 -9.93032 -9.92823 -9.92791 -9.92592 -9.92481 -9.92413 -9.92024 -9.91938 -9.91924 -9.91906 -9.91480 -9.91356 -9.91239 -9.90847 -9.90808 -0.96717 -0.94184 -0.82902 -0.80302 -0.76699 -0.75720 -0.73925 -0.68822 -0.68338 -0.67468 -0.65981 -0.62879 -0.59294 -0.57451 -0.56513 -0.54948 -0.53179 -0.51793 -0.49477 -0.48132 -0.47116 -0.44955 -0.44490 -0.42367 -0.41271 -0.40787 -0.40577 -0.39743 -0.39345 -0.38238 -0.38027 -0.37703 -0.37230 -0.36077 -0.34361 -0.34217 -0.32545 -0.32461 -0.31547 -0.30946 -0.30681 -0.30527 -0.27817 -0.27165 -0.25250 -0.23660 -0.23244 -0.21490 -0.20448 -0.18445</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.11851 -0.09683 -0.05260 -0.04300 -0.02491 -0.00105 0.00827 0.07886 0.08091 0.09708 0.09809 0.10073 0.10427 0.10709 0.11771 0.12551 0.12951 0.13542 0.13601 0.14308 0.14826 0.15507 0.16301 0.17176 0.18613 0.19240 0.20101 0.20412 0.21369 0.21822 0.22209 0.23300 0.23897 0.24834 0.25067 0.25298 0.26992 0.27067 0.28032 0.28287 0.28388 0.28478 0.30587 0.31253 0.31835 0.32427 0.32535 0.32566 0.32878 0.33134 0.33581 0.33889 0.34016 0.34813 0.35797 0.36056 0.36446 0.37500 0.37630 0.38221 0.38853 0.39210 0.39500 0.39560 0.39945 0.40098 0.41185 0.41590 0.41718 0.43171 0.43429 0.43715 0.45321 0.45354 0.45440 0.46028 0.47295 0.47437 0.48885 0.50168 0.50589 0.52547 0.54102 0.55592 0.57414 0.58345 0.59451 0.60797 0.60824 0.61311 0.61854 0.62173 0.63355 0.64694 0.64782 0.64962 0.65819 0.68268 0.69536 0.71715 0.73810 0.74973 0.77383 0.77441 0.80625 0.82977 0.85685 0.86199 0.90040 0.90416 0.91431 0.93346 0.94129 0.95273 0.95757 0.98871 0.99257 0.99957 1.00482 1.02192 1.04440 1.08052 1.11063 1.12138 1.12287 1.12869 1.15076 1.16925 1.17846 1.18992 1.21333 1.21413 1.24837 1.25545 1.27569 1.30197 1.41557 1.42521 1.45820 1.47891 1.55406 1.70285 22.23681 22.27004 22.47723 22.51581 22.53400 22.55177 22.57959 22.59062 22.60424 22.62820 22.63564 22.66672 22.69091 22.70332 22.71561 22.76230 22.76376 22.81130 31.47190 31.55206 41.54976</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.257579 0.038267 -0.416234 -0.185772 0.422518 0.403884 0.520259 -0.289748 -0.171380 -0.445545 -0.439165 -0.429985 -0.414444 -0.206069 -0.216341 0.451923 -0.405956 -0.357748 -0.188450 -0.191081 -0.256332 0.266849 0.276226 0.241079 0.242050 0.224706 0.229791 0.359713 0.236402 0.272812 0.227985 0.226964 0.230403</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 N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.257579 0.038267 -0.056521 -0.185772 0.422518 0.403884 0.520259 -0.289748 -0.171380 -0.178696 -0.162940 -0.188906 -0.172395 0.018637 0.013450 0.451923 -0.169554 -0.084936 0.039535 0.035883 -0.025929</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">-5.15257675e-01 4.63609695e-01 2.77875392e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,15,12,13,17,18,10,11,7,16,5,6,4,8,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.1/rA:33O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s4;s4;s4;s2s5;s1s6s8;s5;s6;s7;s7;s10s12;s11s13;s3;s16;s16;s17;s18;s19s20;s10;s11;s12;s13;s14;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
