<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275310</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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="2.0290"
                        y3="-2.59147"
                        z3="0.19757"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.02228"
                        y3="0.18625"
                        z3="0.09764"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.23676"
                        y3="-0.54195"
                        z3="0.01518"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.8307"
                        y3="-0.59527"
                        z3="-0.11123"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.3948"
                        y3="0.87399"
                        z3="-0.15494"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.82314"
                        y3="-1.41384"
                        z3="0.7039"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.97036"
                        y3="1.01154"
                        z3="-0.71598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3973"
                        y3="-1.26409"
                        z3="0.15345"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.64488"
                        y3="0.48308"
                        z3="-0.04218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.20867"
                        y3="1.86167"
                        z3="-0.12063"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5847"
                        y3="-0.24942"
                        z3="0.04381"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.08898"
                        y3="1.07766"
                        z3="-0.02445"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.13018"
                        y3="2.13799"
                        z3="-0.10976"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.55222"
                        y3="-1.32731"
                        z3="0.13174"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4984"
                        y3="1.31387"
                        z3="-0.00651"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90776"
                        y3="-1.07824"
                        z3="0.14699"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.37684"
                        y3="0.26371"
                        z3="0.07682"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.83984"
                        y3="-0.68042"
                        z3="0.33286"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.91127"
                        y3="-1.00149"
                        z3="-1.1375"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.09303"
                        y3="1.46843"
                        z3="-0.77232"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.43429"
                        y3="1.30455"
                        z3="0.86614"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.84609"
                        y3="-1.08695"
                        z3="1.76313"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.10275"
                        y3="-2.48381"
                        z3="0.70442"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.94853"
                        y3="0.70327"
                        z3="-1.78509"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.65681"
                        y3="2.0789"
                        z3="-0.67475"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.67606"
                        y3="-1.79123"
                        z3="0.82396"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.30452"
                        y3="-1.74201"
                        z3="-0.84553"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.95423"
                        y3="2.65343"
                        z3="-0.16498"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.49108"
                        y3="3.16598"
                        z3="-0.16224"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.85448"
                        y3="2.3401"
                        z3="-0.05929"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.6295"
                        y3="-1.88588"
                        z3="0.21299"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.45257"
                        y3="0.43406"
                        z3="0.09166"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.74416"
                        y3="-3.27552"
                        z3="0.25823"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C14H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</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/C14H16N2O/c17-12-6-4-5-11-7-8-13(15-14(11)12)16-9-2-1-3-10-16/h4-8,17H,1-3,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,17,15,16,13,10,7,8,12,14,9,11,3,2,1/E:(2,3)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2s3;s9;s3;s11;s10s12;s1s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18745.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=000275310.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">000275310</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 33 7 8 9 9 11 5 6 18 19 7 20 21 8 22 23 24 25 26 27 10 13 28 12 14 13 15 29 16 17 30 17 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.3698 0.9915 1.4973 1.4991 1.4159 1.3532 1.3796 1.5332 1.5329 1.1058 1.1067 1.5371 1.1055 1.1088 1.5357 1.1088 1.1059 1.1129 1.1132 1.117 1.1113 1.4481 1.3671 1.0884 1.4213 1.4511 1.4321 1.4292 1.0908 1.3783 1.3716 1.0875 1.4233 1.0851 1.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">14 7 7 8 9 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 2 2 2 5 5 24 2 2 2 6 6 26 2 2 3 9 9 13 3 3 12 11 11 13 10 10 12 1 1 11 12 12 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">33 8 9 9 11 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 3 10 10 13 28 28 12 14 14 13 15 15 12 29 29 11 16 16 17 30 30 17 31 31 16 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">111.3554 113.2714 116.5355 116.7339 118.4777 109.8783 110.1635 110.2446 110.1917 110.1797 106.1238 111.0775 110.5883 109.6174 109.4724 109.5337 106.4385 111.5681 109.6925 110.5318 109.4439 109.2235 106.2335 109.823 110.9114 109.2688 110.1229 109.4686 107.196 109.8738 108.5061 111.206 109.7749 110.9641 106.4245 118.0861 119.8647 121.8133 119.1432 119.2347 121.6086 122.9318 119.683 117.3813 117.1705 120.2393 122.5902 120.4307 120.9394 118.6295 115.7075 122.8139 121.4786 120.3836 118.5703 121.0461 119.6006 121.3528 119.0465 120.9165 120.9022 118.1813</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">33 33 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 11 11 9 9 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 3 3 9 9 28 28 3 3 14 14 3 3 12 12 11 11 15 15 11 11 13 13 1 1 11 11 12 12 30 30 14 14 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">11 16 5 24 25 5 24 25 6 26 27 6 26 27 3 10 3 10 2 10 12 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 13 28 13 28 12 29 12 29 13 15 13 15 1 16 1 16 10 29 10 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-179.8397 0.1576 57.3717 -64.5815 177.4593 -162.978 75.0688 -42.8904 -56.7504 -176.7743 66.5017 163.684 43.6601 -73.0639 -144.5172 40.9607 -6.2737 179.2042 -172.2254 2.184 -1.9339 178.7978 56.0916 177.8547 -65.0925 177.6766 -60.5603 56.4925 -65.5313 56.2318 173.2846 -55.7171 65.7263 -177.4594 -177.2853 -55.8419 60.9724 65.9446 -172.612 -55.7978 -56.4118 66.0101 -176.378 -178.8238 -56.4019 61.21 64.8214 -172.7566 -55.1447 55.3724 174.6222 -68.0215 -66.2151 53.0347 170.391 177.8682 -62.882 54.4743 172.9895 -5.6938 -1.3226 179.9941 0.1174 -179.6786 178.7684 -1.0277 0.7766 -179.2359 -179.9393 0.0482 -0.7761 179.2267 179.9155 -0.0817 0.1358 179.9365 -179.8514 -0.0507 -0.0089 -179.9538 179.9779 0.0331 -179.9233 -0.0086 0.0738 179.9885 -0.001 -179.9667 179.9425 -0.0232 -0.0316 179.935 -179.9482 0.0183</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</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= 9045 NPrTT= 46158 LenC2= 8126 LenP2D= 26878.</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= 202 RedAO= T EigKep= 4.79D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 198</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">0.00044 0.00368 0.00492 0.00563 0.01024 0.01547 0.01646 0.01786 0.01859 0.01917 0.01947 0.01972 0.02028 0.02064 0.02107 0.02126 0.02138 0.02158 0.02161 0.02253 0.02572 0.03204 0.04006 0.04226 0.04489 0.04883 0.04956 0.05474 0.05788 0.06202 0.06770 0.07946 0.07995 0.08061 0.08169 0.09010 0.09301 0.09369 0.12006 0.12408 0.15424 0.15970 0.16002 0.16008 0.16052 0.16121 0.16331 0.17093 0.21951 0.22053 0.22612 0.23424 0.23960 0.24469 0.24895 0.24976 0.25429 0.27585 0.28213 0.28460 0.29393 0.31319 0.31557 0.32068 0.32311 0.32374 0.32672 0.32737 0.32830 0.32990 0.33051 0.33081 0.33220 0.34739 0.34897 0.34956 0.35200 0.35284 0.36265 0.36864 0.38493 0.39764 0.40064 0.42347 0.43518 0.45873 0.47850 0.48559 0.48992 0.49702 0.50628 0.54767 0.56035</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.01251129D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00143487 0.00000099</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000187 0.00000178</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.65160 1.87203 2.78425 2.79929 2.63554 2.56679 2.59741 2.92273 2.92372 2.09078 2.09826 2.92813 2.09279 2.09297 2.91982 2.09273 2.09190 2.10393 2.07860 2.07996 2.10315 2.74397 2.62346 2.06426 2.73573 2.72773 2.71458 2.70091 2.07234 2.65132 2.64061 2.07177 2.69708 2.07619 2.06926 1.91517 1.99448 2.18368 2.10341 2.08823 1.92679 1.92633 1.90569 1.93209 1.90647 1.86521 1.93362 1.93185 1.91408 1.90424 1.90100 1.87794 1.93777 1.91648 1.92948 1.90106 1.90372 1.87398 1.93840 1.90320 1.93333 1.89946 1.91736 1.87046 1.93553 1.87233 1.89767 1.95560 1.90899 1.89223 2.03770 2.13217 2.11331 2.07937 2.12041 2.08339 2.14898 2.08301 2.05119 2.02276 2.11109 2.14933 2.11371 2.09198 2.07749 2.03978 2.13901 2.10439 2.09186 2.08394 2.10738 2.10968 2.08874 2.08476 2.09816 2.10426 2.08077 3.14110 -0.00044 0.98194 -1.11114 3.11768 -2.22086 1.96925 -0.08512 -0.97991 -3.12060 1.11964 2.21980 0.07911 -1.96384 -3.12251 0.02088 -0.04569 3.09770 -3.13677 0.00305 -0.00031 3.14129 0.94484 3.05964 -1.15418 3.08650 -1.08188 0.98748 -1.15131 0.96350 3.03286 -0.94675 1.15657 -3.06208 -3.08504 -0.98172 1.08281 1.14893 -3.03094 -0.96640 -0.95086 1.14444 -3.09583 -3.08189 -0.98659 1.05633 1.15593 -3.03195 -0.98904 0.94751 3.03916 -1.14529 -1.16490 0.92674 3.02548 3.07791 -1.11363 0.98511 3.13635 -0.01002 -0.00337 3.13345 0.00089 3.14005 -3.13602 0.00313 -0.00203 -3.14093 3.13955 0.00066 -0.00080 3.14074 3.14080 -0.00085 0.00164 -3.13753 3.14047 0.00130 -0.00032 3.14107 -3.13902 0.00238 -3.14093 0.00069 0.00072 -3.14085 0.00015 3.14132 -3.14124 -0.00007 -0.00036 -3.14153 3.14121 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">-0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="191">-0.00009 -0.00002 0.00003 0.00009 -0.00004 0.00003 -0.00014 0.00000 0.00004 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00005 0.00000 0.00003 0.00000 -0.00001 0.00019 -0.00002 0.00009 0.00001 -0.00009 -0.00009 0.00002 0.00014 -0.00001 0.00001 0.00014 -0.00021 0.00010 0.00008 0.00003 0.00017 -0.00004 0.00002 -0.00004 -0.00003 -0.00010 -0.00006 -0.00002 0.00009 0.00009 -0.00006 -0.00003 -0.00003 0.00008 -0.00006 -0.00003 0.00011 -0.00006 -0.00012 -0.00010 0.00014 0.00001 0.00016 -0.00008 -0.00020 0.00000 -0.00005 0.00006 0.00001 0.00018 -0.00003 0.00005 -0.00003 -0.00001 -0.00011 0.00012 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00017 0.00016 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00010 -0.00007 0.00004 0.00001 -0.00004 -0.00031 -0.00035 0.00072 0.00085 0.00093 0.00092 0.00105 0.00113 -0.00071 -0.00066 -0.00085 -0.00090 -0.00085 -0.00103 0.00110 0.00122 0.00130 0.00142 -0.00024 -0.00035 0.00000 0.00000 -0.00027 -0.00022 -0.00022 -0.00023 -0.00017 -0.00017 -0.00036 -0.00030 -0.00030 0.00023 0.00022 0.00015 0.00018 0.00017 0.00011 0.00035 0.00033 0.00027 -0.00016 -0.00035 -0.00035 -0.00015 -0.00034 -0.00035 -0.00013 -0.00032 -0.00032 0.00018 0.00008 0.00035 0.00013 0.00003 0.00030 0.00016 0.00006 0.00033 0.00029 0.00059 0.00041 0.00071 -0.00010 0.00000 -0.00040 -0.00029 0.00028 0.00015 0.00029 0.00015 -0.00016 -0.00012 -0.00017 -0.00013 -0.00022 -0.00032 -0.00008 -0.00018 -0.00008 -0.00005 -0.00022 -0.00020 0.00007 0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00005 -0.00004 0.00005 0.00004 0.00008 0.00007</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">-0.00009 -0.00001 0.00001 0.00006 -0.00007 0.00006 -0.00011 0.00000 0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00007 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00002 0.00004 0.00000 -0.00002 0.00018 -0.00003 0.00009 0.00001 -0.00010 -0.00009 0.00001 0.00013 0.00000 0.00001 0.00012 -0.00027 0.00015 0.00010 0.00000 0.00017 -0.00001 -0.00002 -0.00003 -0.00006 -0.00007 -0.00010 -0.00006 0.00006 0.00014 -0.00002 -0.00001 0.00003 0.00004 -0.00008 -0.00006 0.00009 -0.00003 -0.00006 -0.00023 0.00011 0.00004 0.00025 -0.00012 -0.00025 0.00001 -0.00006 0.00015 0.00005 0.00010 -0.00004 0.00004 -0.00001 -0.00001 -0.00008 0.00009 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00013 0.00015 -0.00002 0.00000 -0.00006 0.00007 0.00000 0.00010 -0.00010 0.00003 0.00007 -0.00009 -0.00056 -0.00050 0.00083 0.00096 0.00118 0.00053 0.00066 0.00088 -0.00075 -0.00079 -0.00089 -0.00047 -0.00051 -0.00060 0.00198 0.00227 0.00165 0.00194 -0.00008 -0.00037 -0.00001 -0.00011 -0.00038 -0.00032 -0.00033 -0.00030 -0.00024 -0.00026 -0.00040 -0.00033 -0.00035 0.00028 0.00025 0.00019 0.00019 0.00016 0.00010 0.00032 0.00029 0.00024 -0.00017 -0.00047 -0.00045 -0.00012 -0.00042 -0.00040 -0.00017 -0.00047 -0.00045 0.00020 0.00014 0.00039 0.00016 0.00010 0.00036 0.00018 0.00012 0.00037 0.00017 0.00068 0.00047 0.00099 -0.00019 0.00014 -0.00069 -0.00037 0.00028 0.00011 0.00038 0.00021 -0.00008 -0.00014 -0.00017 -0.00023 -0.00017 -0.00049 0.00000 -0.00032 -0.00003 -0.00006 -0.00022 -0.00024 0.00002 0.00002 0.00009 0.00008 -0.00012 -0.00005 -0.00009 -0.00002 0.00010 0.00002 0.00010 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.65151 1.87202 2.78427 2.79935 2.63547 2.56685 2.59730 2.92273 2.92377 2.09080 2.09827 2.92816 2.09280 2.09297 2.91989 2.09272 2.09191 2.10392 2.07859 2.07994 2.10310 2.74395 2.62350 2.06427 2.73571 2.72791 2.71455 2.70100 2.07234 2.65123 2.64052 2.07178 2.69721 2.07619 2.06927 1.91529 1.99421 2.18383 2.10351 2.08823 1.92697 1.92633 1.90568 1.93207 1.90641 1.86514 1.93352 1.93179 1.91414 1.90438 1.90098 1.87793 1.93781 1.91652 1.92939 1.90100 1.90381 1.87396 1.93835 1.90297 1.93344 1.89950 1.91761 1.87034 1.93529 1.87234 1.89762 1.95575 1.90903 1.89233 2.03767 2.13222 2.11330 2.07936 2.12033 2.08349 2.14900 2.08299 2.05119 2.02277 2.11109 2.14932 2.11370 2.09200 2.07749 2.03965 2.13916 2.10437 2.09186 2.08388 2.10745 2.10968 2.08884 2.08466 2.09818 2.10432 2.08068 3.14053 -0.00094 0.98277 -1.11018 3.11886 -2.22033 1.96990 -0.08424 -0.98066 -3.12139 1.11875 2.21933 0.07860 -1.96444 -3.12053 0.02315 -0.04404 3.09964 -3.13685 0.00267 -0.00032 3.14119 0.94446 3.05933 -1.15451 3.08620 -1.08212 0.98723 -1.15171 0.96317 3.03251 -0.94647 1.15682 -3.06189 -3.08486 -0.98156 1.08291 1.14925 -3.03064 -0.96617 -0.95103 1.14397 -3.09628 -3.08201 -0.98700 1.05593 1.15576 -3.03242 -0.98949 0.94771 3.03930 -1.14490 -1.16474 0.92684 3.02584 3.07809 -1.11351 0.98548 3.13652 -0.00934 -0.00290 3.13444 0.00071 3.14019 -3.13671 0.00276 -0.00175 -3.14082 3.13993 0.00086 -0.00088 3.14059 3.14063 -0.00108 0.00147 -3.13802 3.14048 0.00098 -0.00035 3.14101 -3.13923 0.00213 -3.14091 0.00070 0.00080 -3.14076 0.00003 3.14128 -3.14133 -0.00009 -0.00026 -3.14151 3.14131 0.00006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000046 0.000009 0.006738 0.001435</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">-5.848996e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 33 7 8 9 9 11 5 6 18 19 7 20 21 8 22 23 24 25 26 27 10 13 28 12 14 13 15 29 16 17 30 17 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4032 0.9906 1.4734 1.4813 1.3947 1.3583 1.3745 1.5466 1.5472 1.1064 1.1104 1.5495 1.1075 1.1076 1.5451 1.1074 1.107 1.1134 1.0999 1.1007 1.1129 1.452 1.3883 1.0924 1.4477 1.4435 1.4365 1.4293 1.0966 1.403 1.3974 1.0963 1.4272 1.0987 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">14 7 7 8 9 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 2 2 2 5 5 24 2 2 2 6 6 26 2 2 3 9 9 13 3 3 12 11 11 13 10 10 12 1 1 11 12 12 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">33 8 9 9 11 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 3 10 10 13 28 28 12 14 14 13 15 15 12 29 29 11 16 16 17 30 30 17 31 31 16 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">109.7312 114.2753 125.1155 120.5163 119.6468 110.3971 110.3708 109.1883 110.7007 109.2326 106.8686 110.7884 110.6868 109.6687 109.105 108.9193 107.598 111.0261 109.8061 110.5508 108.9229 109.0752 107.3714 111.0624 109.0453 110.7717 108.8308 109.8568 107.1696 110.8978 107.2768 108.7287 112.0475 109.3769 108.4169 116.7518 122.1645 121.0836 119.1391 121.4907 119.3697 123.1277 119.3478 117.5244 115.8957 120.9565 123.1476 121.1067 119.8619 119.0313 116.8707 122.5564 120.5729 119.8548 119.4012 120.744 120.8758 119.676 119.4482 120.2155 120.565 119.2195</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">33 33 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 11 11 9 9 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 3 3 9 9 28 28 3 3 14 14 3 3 12 12 11 11 15 15 11 11 13 13 1 1 11 11 12 12 30 30 14 14 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">11 16 5 24 25 5 24 25 6 26 27 6 26 27 3 10 3 10 2 10 12 14 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 13 28 13 28 12 29 12 29 13 15 13 15 1 16 1 16 10 29 10 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">179.9715 -0.0253 56.2611 -63.6635 178.6298 -127.246 112.8295 -4.8772 -56.1445 -178.7972 64.1505 127.1853 4.5326 -112.5197 -178.9069 1.1962 -2.6181 177.485 -179.7236 0.1745 -0.0175 179.9829 54.1352 175.3047 -66.1297 176.8435 -61.987 56.5786 -65.9651 55.2044 173.77 -54.2448 66.2665 -175.4445 -176.76 -56.2487 62.0404 65.8288 -173.6599 -55.3709 -54.4804 65.5716 -177.3782 -176.5792 -56.5272 60.523 66.23 -173.7179 -56.6677 54.2886 174.1308 -65.6203 -66.744 53.0983 173.3472 176.3514 -63.8063 56.4425 179.6994 -0.5742 -0.1931 179.5333 0.0513 179.9116 -179.681 0.1793 -0.1164 -179.9621 179.8832 0.0375 -0.046 179.9509 179.9544 -0.0487 0.094 -179.7675 179.9359 0.0744 -0.0183 179.9703 -179.8525 0.1361 -179.9622 0.0394 0.0411 -179.9573 0.0088 179.9845 -179.9796 -0.0039 -0.0204 -179.9964 179.978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.029001"
                                 y3="-2.591475"
                                 z3="0.197568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.022278"
                                 y3="0.186254"
                                 z3="0.09764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.236756"
                                 y3="-0.541946"
                                 z3="0.015179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.830704"
                                 y3="-0.595265"
                                 z3="-0.111233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.394799"
                                 y3="0.87399"
                                 z3="-0.154935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.82314"
                                 y3="-1.413835"
                                 z3="0.703896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.970356"
                                 y3="1.011537"
                                 z3="-0.715983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.397297"
                                 y3="-1.264089"
                                 z3="0.153451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.644881"
                                 y3="0.483078"
                                 z3="-0.042178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.208672"
                                 y3="1.861666"
                                 z3="-0.120627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.584699"
                                 y3="-0.249418"
                                 z3="0.043808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.088982"
                                 y3="1.077659"
                                 z3="-0.024448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.130185"
                                 y3="2.137985"
                                 z3="-0.109756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.552223"
                                 y3="-1.327307"
                                 z3="0.131735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.498402"
                                 y3="1.313871"
                                 z3="-0.006506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.907757"
                                 y3="-1.078244"
                                 z3="0.14699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.376836"
                                 y3="0.263712"
                                 z3="0.076821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.839841"
                                 y3="-0.68042"
                                 z3="0.33286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.911274"
                                 y3="-1.001491"
                                 z3="-1.137502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.093032"
                                 y3="1.468433"
                                 z3="-0.772323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.434285"
                                 y3="1.304554"
                                 z3="0.866139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.846087"
                                 y3="-1.086951"
                                 z3="1.763125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.102749"
                                 y3="-2.483808"
                                 z3="0.704423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.948526"
                                 y3="0.703273"
                                 z3="-1.785088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.656805"
                                 y3="2.078903"
                                 z3="-0.674752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.676064"
                                 y3="-1.791226"
                                 z3="0.823957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.304516"
                                 y3="-1.742012"
                                 z3="-0.845534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.954227"
                                 y3="2.653426"
                                 z3="-0.164978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.491084"
                                 y3="3.165979"
                                 z3="-0.162238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.854475"
                                 y3="2.340104"
                                 z3="-0.059289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.629505"
                                 y3="-1.885879"
                                 z3="0.212986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.45257"
                                 y3="0.434058"
                                 z3="0.091659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.74416"
                                 y3="-3.275517"
                                 z3="0.258232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N2O/c17-12-6-4-5-11-7-8-13(15-14(11)12)16-9-2-1-3-10-16/h4-8,17H,1-3,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,17,15,16,13,10,7,8,12,14,9,11,3,2,1/E:(2,3)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2s3;s9;s3;s11;s10s12;s1s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.913108 0.000000 2.728732 2.374934 0.000000 7.150928 2.922611 5.069317 0.000000 7.307456 2.483069 4.846144 1.533178 0.000000 5.990890 2.484137 4.209190 1.532866 2.509687 0.000000 6.229755 1.497306 3.637784 2.531488 1.537118 2.936959 0.000000 4.621257 1.499083 2.734748 2.537489 2.942193 1.535722 2.502556 0.000000 4.081666 1.415936 1.353236 4.323044 3.771924 3.775743 2.478128 2.482302 0.000000 4.993886 2.478672 2.448306 5.234480 4.301202 4.947032 2.950266 3.825643 1.448081 0.000000 2.388782 3.633592 1.379617 6.426589 6.087359 5.571024 4.787047 4.110702 2.348398 2.774868 0.000000 3.676334 4.208559 2.460779 7.119569 6.488291 6.456873 5.106809 5.063806 2.797829 2.429636 1.421300 0.000000 4.823910 3.713528 2.827694 6.557656 5.667907 6.149218 4.295443 4.907801 2.427786 1.367117 2.435130 1.432083 0.000000 1.369750 4.818515 2.447808 7.423108 7.293079 6.401571 6.057037 4.949971 3.678208 4.225610 1.451096 2.454149 3.753500 0.000000 4.177620 5.635625 3.752714 8.545746 7.906842 7.845383 6.514568 6.436671 4.225906 3.749067 2.471571 1.429190 2.509637 2.808948 0.000000 2.412913 6.063556 3.712309 8.755607 8.534331 7.758191 7.240190 6.307796 4.816640 5.065538 2.468643 2.825819 4.257341 1.378310 2.431737 0.000000 3.698513 6.399617 4.218192 9.249432 8.795893 8.393271 7.427584 6.944705 5.027914 4.859972 2.839088 2.430441 3.753459 2.421481 1.371650 1.423308 0.000000 8.098710 3.921765 6.086471 1.105815 2.177678 2.177762 3.492382 3.496279 5.336852 6.194991 7.442655 8.129252 7.531307 8.419362 9.554849 9.757483 10.263402 0.000000 7.244162 3.358960 5.295476 1.106679 2.179361 2.178258 2.827918 2.838238 4.648203 5.598765 6.645207 7.386835 6.885623 7.577658 8.795607 8.912414 9.452212 1.768414 0.000000 8.255113 3.439527 5.750515 2.182821 1.105468 3.478407 2.172022 3.948509 4.614118 4.943310 6.943283 7.231414 6.294102 8.190446 8.626883 9.399197 9.583882 2.529174 2.503381 0.000000 7.576285 2.767483 5.094342 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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="202">1.13228 0.85943 0.95079 0.88721 1.17317 0.98597 1.30716 0.37790 0.20330 0.51618 1.15932 0.83087 0.82408 0.77963 0.93692 0.96033 1.13688 0.07478 0.09022 0.35279 1.15965 0.83037 0.87608 0.75668 0.93547 1.13575 0.88201 -0.08404 0.22922 0.29811 1.17428 0.81428 0.72420 0.60816 0.89854 0.86204 0.90509 0.17706 0.06497 0.17276 1.17427 0.81423 0.72407 0.61632 0.86805 0.88284 0.91603 0.08409 0.11997 0.18835 1.17427 0.81422 0.72280 0.62368 0.85940 0.91060 0.89866 0.05140 0.17557 0.17276 1.17433 0.81420 0.73079 0.64397 0.85061 0.89411 0.88160 0.06374 0.15031 0.16997 1.17432 0.81422 0.73194 0.63591 0.91089 0.77424 0.94339 0.08495 0.07753 0.23578 1.17439 0.81408 0.77420 0.29578 0.85416 0.91019 0.78968 -0.11964 0.10665 0.20829 1.17431 0.81407 0.75096 0.50391 0.94662 0.90931 0.78769 0.06901 0.11150 0.24936 1.17429 0.81381 0.75900 0.40742 0.86993 0.92684 0.80983 0.11126 0.14188 0.22471 1.17430 0.81389 0.75651 0.39125 0.92902 0.91422 0.78984 -0.18166 -0.26940 0.21291 1.17437 0.81396 0.75520 0.53313 0.93839 0.94048 0.74423 0.03624 0.14303 0.23887 1.17440 0.81384 0.77665 0.29073 0.95141 0.78924 0.81170 -0.04622 0.00549 0.19384 1.17431 0.81406 0.74887 0.53290 0.91153 0.94249 0.78968 0.08749 0.18831 0.25720 1.17427 0.81413 0.74300 0.53862 0.91248 0.92653 0.82124 0.06859 0.15396 0.28432 1.17436 0.81412 0.75279 0.51387 0.94630 0.91192 0.76806 0.14073 -0.04081 0.24397 0.51589 0.26815 0.51406 0.29094 0.51454 0.28858 0.51136 0.28261 0.51188 0.28258 0.51410 0.28531 0.51217 0.27890 0.51626 0.28517 0.50440 0.23551 0.51189 0.28047 0.51886 0.26129 0.51819 0.24043 0.51984 0.24713 0.51839 0.25706 0.51937 0.25519 0.48500 0.16347</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3276 0.6199 -0.5324</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8804</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.4513 -88.1258 -104.2994</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4411 2.4019 -1.9830</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5075 2.8330 -13.3405 -6.4411 2.4019 -1.9830</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">65.0139 -11.5794 -3.9924 44.5577 -28.9933 -0.4130 -3.1423 -4.5926 0.3388 -1.5687</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5064.7777 -1008.8079 -194.2698 -116.0780 -16.6203 -104.3694 50.2095 -34.3871 70.9939 -942.5474 -984.7094 -243.8643 1.3809 -0.5455 -7.8512</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.922261"
                                 y3="-2.618473"
                                 z3="0.397638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.015202"
                                 y3="0.115766"
                                 z3="-0.522366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.200305"
                                 y3="-0.53474"
                                 z3="-0.117616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.750722"
                                 y3="-0.561991"
                                 z3="0.274352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.266516"
                                 y3="0.905004"
                                 z3="0.199702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.561862"
                                 y3="-1.508029"
                                 z3="0.566501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.112396"
                                 y3="1.051792"
                                 z3="-0.823731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.426814"
                                 y3="-1.305946"
                                 z3="-0.462175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.675197"
                                 y3="0.472049"
                                 z3="-0.372217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.224739"
                                 y3="1.84839"
                                 z3="-0.478136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.534892"
                                 y3="-0.249917"
                                 z3="0.046635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.073993"
                                 y3="1.090964"
                                 z3="-0.038204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.123763"
                                 y3="2.133056"
                                 z3="-0.311363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.459568"
                                 y3="-1.324746"
                                 z3="0.317331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.471114"
                                 y3="1.33426"
                                 z3="0.139684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.827363"
                                 y3="-1.063322"
                                 z3="0.488374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.33535"
                                 y3="0.267511"
                                 z3="0.399935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.535299"
                                 y3="-0.669751"
                                 z3="1.046964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.212559"
                                 y3="-0.843653"
                                 z3="-0.695315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.097226"
                                 y3="1.576813"
                                 z3="-0.091939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.906897"
                                 y3="1.2300"
                                 z3="1.195556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.165862"
                                 y3="-1.310556"
                                 z3="1.581673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.890474"
                                 y3="-2.564773"
                                 z3="0.539706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.505665"
                                 y3="0.83469"
                                 z3="-1.842437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.74878"
                                 y3="2.089879"
                                 z3="-0.830462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.531691"
                                 y3="-1.895049"
                                 z3="-0.210804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.781711"
                                 y3="-1.618189"
                                 z3="-1.46974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.921865"
                                 y3="2.662229"
                                 z3="-0.690114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.477144"
                                 y3="3.168185"
                                 z3="-0.390325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.852025"
                                 y3="2.359903"
                                 z3="0.069608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.518224"
                                 y3="-1.89269"
                                 z3="0.693158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.407752"
                                 y3="0.440589"
                                 z3="0.537906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.644826"
                                 y3="-3.269655"
                                 z3="0.585319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N2O/c17-12-6-4-5-11-7-8-13(15-14(11)12)16-9-2-1-3-10-16/h4-8,17H,1-3,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,17,15,16,13,10,7,8,12,14,9,11,3,2,1/E:(2,3)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2s3;s9;s3;s11;s10s12;s1s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.881198 0.000000 2.751829 2.344238 0.000000 6.983769 2.928683 4.966593 0.000000 7.124257 2.492527 4.703833 1.546642 0.000000 5.597965 2.492890 3.945783 1.547168 2.540434 0.000000 6.349045 1.473364 3.740277 2.548371 1.549502 2.947448 0.000000 4.623468 1.481321 2.759570 2.548822 2.951421 1.545105 2.481870 0.000000 4.109841 1.394668 1.358289 4.254080 3.662256 3.624188 2.545567 2.497503 0.000000 5.032838 2.491927 2.447437 5.182731 4.205402 4.846979 3.015388 3.846976 1.452049 0.000000 2.425555 3.613954 1.374492 6.297476 5.917230 5.275416 4.904006 4.131489 2.362449 2.788293 0.000000 3.738035 4.231660 2.481921 7.028990 6.347696 6.235648 5.245686 5.116854 2.837722 2.459960 1.447684 0.000000 4.870043 3.737257 2.829745 6.489678 5.551974 5.998603 4.401897 4.945309 2.449266 1.388275 2.444535 1.436492 0.000000 1.403168 4.775326 2.432603 7.250650 7.087018 6.029370 6.164150 4.948202 3.678409 4.231674 1.443453 2.471989 3.759791 0.000000 4.253186 5.658861 3.775918 8.438749 7.749760 7.597600 6.659622 6.489874 4.265834 3.782243 2.503443 1.429259 2.520233 2.850455 0.000000 2.460923 6.045446 3.715128 8.595387 8.334777 7.403007 7.372624 6.330650 4.834359 5.082493 2.472283 2.827108 4.262144 1.403019 2.448857 0.000000 3.761902 6.418971 4.243827 9.124722 8.627780 8.096064 7.588240 6.996132 5.073819 4.905569 2.869689 2.446176 3.781600 2.461841 1.397351 1.427231 0.000000 7.735266 3.933308 5.854196 1.106391 2.192604 2.197272 3.511932 3.513534 5.190219 6.071985 7.152938 7.885368 7.351454 8.054767 9.271175 9.387564 9.936137 0.000000 7.433048 3.342677 5.452363 1.110352 2.180334 2.181370 2.831941 2.833452 4.735306 5.672091 6.814038 7.567588 7.011220 7.753608 8.991480 9.119735 9.674546 1.780432 0.000000 8.192271 3.437847 5.702907 2.197434 1.107457 3.508152 2.179613 3.946958 4.566553 4.895307 6.880490 7.187859 6.249661 8.105040 8.574901 9.324986 9.535707 2.556571 2.497202 0.000000 7.030399 2.787702 4.659167 2.184465 1.107552 2.830470 2.177271 3.371905 3.671006 4.091691 5.755280 6.108400 5.328589 6.915915 7.453910 8.098038 8.336309 2.506556 3.095187 1.787401 0.000000 5.385312 2.790232 3.849747 2.186600 2.833723 1.107423 3.371872 2.173368 3.633013 4.782464 5.057509 5.987269 5.817469 5.765781 7.288610 7.082487 7.755965 2.512126 3.097038 3.855911 2.674443 0.000000 5.814719 3.439466 4.613846 2.195809 3.506617 1.106983 3.942577 2.175020 4.515739 5.826630 5.919145 7.019492 6.923618 6.473805 8.339991 7.862696 8.700893 2.560052 2.497087 4.359812 3.851066 1.784326 0.000000 6.812096 2.116818 4.310981 2.825187 2.180407 3.360725 1.113353 2.766111 3.210079 3.695048 5.491100 5.869712 5.045943 6.701624 7.270063 7.925177 8.175050 3.838150 2.654471 2.479528 3.089767 4.054884 4.168817 0.000000 6.745030 2.128422 4.011717 3.501543 2.183733 3.944306 1.099948 3.430878 2.669665 2.559928 4.959213 4.988451 3.907418 6.332770 6.340285 7.411320 7.417534 4.347985 3.833286 2.514727 2.487042 4.189906 4.984637 1.781142 0.000000 3.580968 2.091466 2.204299 3.517753 3.935490 2.208072 3.399733 1.100670 2.522457 3.974032 3.489509 4.684766 4.825680 4.066242 5.964842 5.468097 6.282662 4.371751 3.858624 4.978051 4.169578 2.495019 2.564303 3.743030 4.212473 0.000000 5.158974 2.119352 3.448842 2.834505 3.370191 2.183357 2.766854 1.112939 3.164025 4.420243 4.775419 5.741661 5.537726 5.545334 7.099649 6.915341 7.596322 3.849101 2.666208 4.179472 4.059806 3.090846 2.482589 2.584498 3.762915 1.795583 0.000000 6.095742 2.776328 3.436223 5.097640 3.881534 5.093105 2.722092 4.250087 2.226835 1.092361 3.880599 3.445145 2.146642 5.324002 4.663725 6.150100 5.878877 5.950067 5.540875 4.355408 3.810177 5.097015 6.135686 3.368051 1.919609 4.622814 4.731683 0.000000 5.856998 4.640170 3.926365 7.289878 6.201593 6.940754 5.072557 5.938341 3.449934 2.155452 3.446402 2.189763 1.096633 4.653209 2.760453 4.919481 4.148224 8.122186 7.806407 6.770808 5.937969 6.745769 7.908418 5.690537 4.383480 5.892508 6.497103 2.470042 0.000000 5.349376 6.309591 4.663590 9.087720 8.248901 8.376964 7.142295 7.290066 4.924930 4.145079 3.490099 2.187059 2.764057 3.946763 1.096333 3.448832 2.172746 9.912410 9.644406 8.984900 7.921194 8.062838 9.188020 7.753566 6.667358 6.867871 7.886777 4.843409 2.550474 0.000000 2.711663 6.942410 4.598457 9.373341 9.232672 8.090228 8.318491 7.064885 5.805052 6.153317 3.466549 3.925729 5.360789 2.168380 3.437438 1.098670 2.187668 10.133808 9.885164 10.252351 8.999237 7.757159 8.436909 8.845939 8.425652 6.117076 7.618564 7.228782 6.002879 4.349389 0.000000 4.639632 7.505328 5.338398 10.211231 9.691312 9.178884 8.649888 8.088941 6.150738 5.893998 3.964491 3.445118 4.683831 3.443378 2.169746 2.182163 1.095006 11.011011 10.768525 10.585003 9.371146 8.812652 9.771858 9.234195 8.433363 7.360139 8.679661 6.819661 4.873507 2.514628 2.501911 0.000000 0.990637 5.865484 3.734911 7.881769 8.083509 6.451872 7.335253 5.538494 5.093110 5.963197 3.262047 4.441805 5.683921 1.972006 4.698657 2.505134 3.924765 8.595758 8.322500 9.158946 7.971471 6.212478 6.573361 7.782556 7.734340 4.468405 6.033067 7.038129 6.615220 5.780589 2.327505 4.626221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0876717 0.2618025 0.2169060</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= 196 196 196 197 197 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="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= 9045 NPrTT= 46158 LenC2= 8146 LenP2D= 26940.</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= 202 RedAO= T EigKep= 5.10D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 197 198 198 198 198 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">-726.562540156868</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.637376150221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074835993353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.820421839280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183045689059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.829585237095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009163397815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.847852735318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018267498223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849616674529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001763939210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849722140363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105465834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849749991260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027850897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849755282090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005290831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849795188907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039906816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849795298525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849795400792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849795502118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849795509959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849795510492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849795510562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.849795510548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-726.849795511</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.235640584429e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.002156756976e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.396800109995e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   402653184 MDV=   192312977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312977 LenY=   192271732</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=  20503 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">-1.28886499e-01 2.43875877e-01 -2.09478149e-01</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008216934 -0.024211244 0.001373497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004920393 -0.004745879 -0.016681255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002159981 -0.001511556 0.001893233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007584999 -0.001577000 0.001650018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003154863 0.006084110 -0.001191604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000554462 -0.004480876 0.002615581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168728 0.006768633 0.009287819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007186349 -0.000946363 0.013158913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001676127 -0.002096691 0.007574086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016420144 -0.005353877 -0.000641015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001219506 -0.011426593 -0.000566284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008783747 0.009329912 -0.000383078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013624639 0.003616349 -0.001229889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016738822 0.009903547 -0.001216670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012190689 0.013939229 -0.000947689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010973187 0.011276811 -0.000362703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014633653 -0.012086390 0.001057221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000941015 0.000218080 0.000336478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001543716 -0.000234911 -0.002117390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228316 0.000636027 -0.001871554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789852 -0.000942705 -0.000434978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000904189 0.001287538 -0.001070601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000722103 -0.001216288 -0.001036464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000684442 -0.001970280 -0.000440633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003447016 -0.007458582 -0.000769870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003421455 0.006580919 -0.007526436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278254 0.001540039 -0.001504152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001067024 0.003902453 0.000851305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626899 0.003788467 0.000120339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002603272 0.005523928 -0.000270851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004304483 -0.007426131 0.000555641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004058674 0.001841139 -0.000027081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000919273 0.001448185 -0.000183934</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.024211244</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006402396</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">-726.857072460338</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857098102865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025642526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857098094688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857098191516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857098209712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857098215078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857098215363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857098215386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857098215375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-726.857098215</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">7.232076227028e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.998541026818e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.395203127501e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   402653184 MDV=   192312977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312977 LenY=   192271732</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=  20503 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="202">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-18.782116 -14.014258 -13.970213 -9.967293 -9.956972 -9.932296 -9.931762 -9.912273 -9.909969 -9.906568 -9.906482 -9.901005 -9.899024 -9.897138 -9.894517 -9.893262 -9.888467 -0.961147 -0.881690 -0.829463 -0.759328 -0.724678 -0.718366 -0.684855 -0.670010 -0.656942 -0.605546 -0.582027 -0.560460 -0.546351 -0.537782 -0.507071 -0.482884 -0.475381 -0.463310 -0.430911 -0.419760 -0.409268 -0.399054 -0.395694 -0.387810 -0.377985 -0.368217 -0.365188 -0.360337 -0.348336 -0.338218 -0.330034 -0.324360 -0.313676 -0.305185 -0.295767 -0.290123 -0.282698 -0.279955 -0.276902 -0.245964 -0.236498 -0.187779 -0.187212 -0.157798 -0.063128 -0.028533 0.003014 0.041434 0.056328 0.084573 0.094615 0.098699 0.103450 0.107238 0.113838 0.120502 0.121545 0.137677 0.140715 0.144081 0.152634 0.157019 0.163757 0.172806 0.176305 0.184890 0.192572 0.197013 0.201091 0.206246 0.216730 0.218433 0.226995 0.237079 0.244231 0.250992 0.254314 0.258354 0.266136 0.275432 0.284894 0.294162 0.299312 0.301310 0.304091 0.312796 0.327729 0.328483 0.337592 0.351945 0.358527 0.364420 0.367099 0.370860 0.374825 0.377876 0.387598 0.395186 0.396901 0.406024 0.413028 0.414974 0.420119 0.430450 0.441004 0.449421 0.450723 0.460624 0.471049 0.490344 0.492319 0.494762 0.510439 0.516575 0.543358 0.546689 0.554144 0.581484 0.601827 0.616276 0.627010 0.641201 0.657955 0.676100 0.702967 0.708784 0.733462 0.744766 0.772650 0.785050 0.805079 0.816201 0.829088 0.856028 0.878778 0.882442 0.926788 0.948374 0.951100 0.964032 0.976215 0.994766 1.001220 1.017928 1.024195 1.037619 1.054435 1.083299 1.101793 1.114414 1.121892 1.136720 1.153059 1.155583 1.186673 1.195195 1.222309 1.238024 1.241468 1.289528 1.312691 1.342920 1.416955 1.441051 1.458258 1.489182 1.580496 1.747867 22.278147 22.475452 22.491976 22.556042 22.574696 22.582898 22.608691 22.614498 22.661397 22.668862 22.674297 22.712446 22.757649 22.787414 31.548734 31.606452 41.532784</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">29.116809 22.046296 22.045132 15.957139 15.955779 15.958217 15.953522 15.954334 15.957813 15.953518 15.954416 15.954833 15.955940 15.957976 15.954834 15.958495 15.957923 2.571492 1.813436 1.801212 1.583355 1.596161 1.527208 1.455649 1.681314 1.751631 1.615412 1.468743 1.527701 1.562534 1.617604 1.377443 1.547182 1.277785 1.307697 1.424994 1.277088 1.146195 1.184289 1.235942 1.265406 1.345101 1.247763 1.306496 1.199403 1.367463 1.322203 1.494412 1.345177 1.607627 1.140317 1.284381 2.020878 1.204074 1.284348 1.336177 1.444798 1.293618 1.652796 1.770593 1.725737 1.550587 1.564251 1.635581 1.496055 1.740500 1.253334 1.437624 1.259881 1.367509 1.101150 1.193801 1.260927 1.183645 1.252214 1.206342 1.819378 1.081416 1.335702 1.715866 1.597637 1.618708 1.352638 1.386460 1.562318 1.218069 1.535866 1.235633 1.292636 1.233163 1.321250 1.422306 1.574524 1.264349 1.401729 1.408929 1.337301 1.407368 1.620954 1.517205 1.499283 1.514820 1.634662 1.802016 1.471781 1.513084 1.412432 2.048495 1.817402 1.907527 1.562292 1.995199 1.874491 1.420097 2.033731 1.988717 1.766931 1.902257 1.959298 1.901505 2.068066 2.228066 1.919630 2.324524 2.340822 2.081432 2.549458 2.181363 1.698690 1.968335 2.321244 2.519942 2.077301 1.655541 2.518809 2.200261 2.274118 2.503159 3.278413 2.398416 2.329656 2.807807 1.780649 2.255086 2.236247 2.375569 2.314508 2.197154 2.442037 2.538420 2.652681 2.917017 2.958019 2.917896 2.996031 3.021052 2.957997 2.901175 2.887908 3.016296 2.849342 3.010532 2.768487 2.736039 2.765290 2.616376 2.668993 2.842960 2.769291 2.721655 2.606946 2.748520 2.756651 2.853398 2.778045 2.651820 2.776732 2.834585 2.731571 2.859895 3.011940 2.838882 3.871577 4.318008 5.095380 57.411137 57.409319 57.415760 57.401855 57.406257 57.412520 57.397574 57.405449 57.380679 57.384237 57.390008 57.400126 57.393594 57.379434 80.069745 80.070312 105.845190</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.232076227028D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3153.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-26T04:43:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.393405 -0.145824 -0.019306 -0.401371 -0.388227 -0.403370 -0.373630 -0.383183 0.192212 -0.316742 -0.238968 0.469116 -0.317914 0.238918 -0.446853 -0.437139 -0.225311 0.215958 0.194994 0.196879 0.206025 0.205534 0.200589 0.208936 0.198568 0.260089 0.207638 0.219850 0.241386 0.233031 0.224548 0.225443 0.351530</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.93230 -9.93176 -9.91227 -9.90997 -9.90657 -9.90648 -9.90101 -9.89902 -9.89714 -9.89452 -9.89326 -9.88847 -0.96115 -0.88169 -0.82946 -0.75933 -0.72468 -0.71837 -0.68486 -0.67001 -0.65694 -0.60555 -0.58203 -0.56046 -0.54635 -0.53778 -0.50707 -0.48288 -0.47538 -0.46331 -0.43091 -0.41976 -0.40927 -0.39905 -0.39569 -0.38781 -0.37798 -0.36822 -0.36519 -0.36034 -0.34834 -0.33822 -0.33003 -0.32436 -0.31368 -0.30518 -0.29577 -0.29012 -0.28270 -0.27996 -0.27690 -0.24596 -0.23650 -0.18778 -0.18721 -0.15780</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.06313 -0.02853 0.00301 0.04143 0.05633 0.08457 0.09462 0.09870 0.10345 0.10724 0.11384 0.12050 0.12154 0.13768 0.14071 0.14408 0.15263 0.15702 0.16376 0.17281 0.17630 0.18489 0.19257 0.19701 0.20109 0.20625 0.21673 0.21843 0.22700 0.23708 0.24423 0.25099 0.25431 0.25835 0.26614 0.27543 0.28489 0.29416 0.29931 0.30131 0.30409 0.31280 0.32773 0.32848 0.33759 0.35195 0.35853 0.36442 0.36710 0.37086 0.37482 0.37788 0.38760 0.39519 0.39690 0.40602 0.41303 0.41497 0.42012 0.43045 0.44100 0.44942 0.45072 0.46062 0.47105 0.49034 0.49232 0.49476 0.51044 0.51657 0.54336 0.54669 0.55414 0.58148 0.60183 0.61628 0.62701 0.64120 0.65796 0.67610 0.70297 0.70878 0.73346 0.74477 0.77265 0.78505 0.80508 0.81620 0.82909 0.85603 0.87878 0.88244 0.92679 0.94837 0.95110 0.96403 0.97622 0.99477 1.00122 1.01793 1.02420 1.03762 1.05444 1.08330 1.10179 1.11441 1.12189 1.13672 1.15306 1.15558 1.18667 1.19519 1.22231 1.23802 1.24147 1.28953 1.31269 1.34292 1.41695 1.44105 1.45826 1.48918 1.58050 1.74787 22.27815 22.47545 22.49198 22.55604 22.57470 22.58290 22.60869 22.61450 22.66140 22.66886 22.67430 22.71245 22.75765 22.78741 31.54873 31.60645 41.53278</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="202">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="202">-18.78212 -14.01426 -13.97021 -9.96729 -9.95697 -9.93230 -9.93176 -9.91227 -9.90997 -9.90657 -9.90648 -9.90101 -9.89902 -9.89714 -9.89452 -9.89326 -9.88847 -0.96115 -0.88169 -0.82946 -0.75933 -0.72468 -0.71837 -0.68486 -0.67001 -0.65694 -0.60555 -0.58203 -0.56046 -0.54635 -0.53778 -0.50707 -0.48288 -0.47538 -0.46331 -0.43091 -0.41976 -0.40927 -0.39905 -0.39569 -0.38781 -0.37798 -0.36822 -0.36519 -0.36034 -0.34834 -0.33822 -0.33003 -0.32436 -0.31368 -0.30518 -0.29577 -0.29012 -0.28270 -0.27996 -0.27690 -0.24596 -0.23650 -0.18778 -0.18721 -0.15780 -0.06313 -0.02853 0.00301 0.04143 0.05633 0.08457 0.09462 0.09870 0.10345 0.10724 0.11384 0.12050 0.12154 0.13768 0.14071 0.14408 0.15263 0.15702 0.16376 0.17281 0.17630 0.18489 0.19257 0.19701 0.20109 0.20625 0.21673 0.21843 0.22700 0.23708 0.24423 0.25099 0.25431 0.25835 0.26614 0.27543 0.28489 0.29416 0.29931 0.30131 0.30409 0.31280 0.32773 0.32848 0.33759 0.35195 0.35853 0.36442 0.36710 0.37086 0.37482 0.37788 0.38760 0.39519 0.39690 0.40602 0.41303 0.41497 0.42012 0.43045 0.44100 0.44942 0.45072 0.46062 0.47105 0.49034 0.49232 0.49476 0.51044 0.51657 0.54336 0.54669 0.55414 0.58148 0.60183 0.61628 0.62701 0.64120 0.65796 0.67610 0.70297 0.70878 0.73346 0.74477 0.77265 0.78505 0.80508 0.81620 0.82909 0.85603 0.87878 0.88244 0.92679 0.94837 0.95110 0.96403 0.97622 0.99477 1.00122 1.01793 1.02420 1.03762 1.05444 1.08330 1.10179 1.11441 1.12189 1.13672 1.15306 1.15558 1.18667 1.19519 1.22231 1.23802 1.24147 1.28953 1.31269 1.34292 1.41695 1.44105 1.45826 1.48918 1.58050 1.74787 22.27815 22.47545 22.49198 22.55604 22.57470 22.58290 22.60869 22.61450 22.66140 22.66886 22.67430 22.71245 22.75765 22.78741 31.54873 31.60645 41.53278</array>
                        <matrix cols="202"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="202">0.58056 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 -0.12595 0.00841 0.01316 0.01765 -0.00981 -0.01251 0.00578 -0.00185 -0.02493 0.00450 -0.00488 0.00141 -0.00672 0.01169 0.00710 -0.00925 -0.00451 0.00156 0.01789 0.00763 -0.00015 0.00496 -0.00499 0.00138 -0.01282 -0.00464 -0.00097 -0.00010 0.00330 0.01620 0.02392 -0.00137 -0.01178 0.00125 0.00043 0.03767 -0.00163 0.00255 -0.00620 -0.00001 -0.00004 -0.00200 -0.00271 0.00004 0.00000 0.00001 -0.00003 0.05058 -0.00018 -0.00178 -0.01058 0.01381 0.00767 0.00570 0.00379 0.00198 -0.00413 0.00034 -0.01328 0.00296 -0.00541 -0.01379 -0.02682 -0.00383 -0.00597 0.00312 0.00559 0.00738 -0.00001 -0.00040 -0.00247 0.00142 -0.00096 0.00428 0.01246 0.00979 -0.00361 -0.00310 0.01036 -0.00053 -0.00688 -0.00850 -0.00676 0.00510 -0.00167 0.00283 0.00137 0.00150 0.00747 -0.00491 0.00379 0.00347 -0.00006 0.00797 -0.00418 -0.00149 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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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="202">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|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="202">1.13234 0.85939 0.95315 0.89684 1.16228 0.98093 1.30324 0.37879 0.22266 0.51503 1.15912 0.83113 0.81141 0.72144 0.94739 0.95158 1.18908 0.06631 0.07095 0.39935 1.15961 0.83042 0.87248 0.74463 0.93412 1.12772 0.90176 -0.04203 0.24518 0.29245 1.17430 0.81428 0.72369 0.62118 0.88476 0.85320 0.91554 0.15224 0.06007 0.20304 1.17430 0.81426 0.72506 0.61569 0.88260 0.88061 0.89302 0.10528 0.12020 0.16154 1.17429 0.81426 0.72476 0.61530 0.86351 0.90205 0.89337 0.06227 0.16259 0.16589 1.17430 0.81422 0.73062 0.63924 0.83618 0.88730 0.91473 0.07291 0.13997 0.17306 1.17429 0.81422 0.73065 0.64772 0.94786 0.77990 0.91444 0.14135 0.09620 0.16582 1.17439 0.81416 0.77376 0.26658 0.84760 0.91074 0.79550 -0.07481 0.08478 0.18805 1.17432 0.81412 0.74878 0.50920 0.93122 0.90144 0.80129 0.07510 0.10628 0.25965 1.17432 0.81383 0.75953 0.41477 0.86819 0.92040 0.80751 0.10481 0.12129 0.21893 1.17432 0.81392 0.75473 0.40846 0.92112 0.90215 0.79817 -0.17119 -0.26080 0.20506 1.17441 0.81398 0.75546 0.54584 0.92605 0.93444 0.74401 0.04336 0.13832 0.23438 1.17444 0.81388 0.77295 0.32768 0.93555 0.77820 0.81674 -0.03942 0.00492 0.19454 1.17435 0.81408 0.74844 0.55033 0.90450 0.93257 0.78684 0.08529 0.18815 0.25580 1.17432 0.81415 0.74340 0.54910 0.89990 0.92011 0.81482 0.06565 0.14228 0.28162 1.17439 0.81416 0.75188 0.52413 0.93493 0.90104 0.77482 0.14532 -0.02801 0.24470 0.51516 0.26520 0.51289 0.29804 0.51344 0.28980 0.51217 0.28024 0.51211 0.27701 0.51338 0.28754 0.51227 0.28087 0.51994 0.27613 0.50458 0.19566 0.51307 0.29303 0.51721 0.26848 0.51581 0.24813 0.51580 0.25486 0.51355 0.27371 0.51632 0.26051 0.48701 0.16474</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 H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.404621 -0.147762 -0.066342 -0.402297 -0.372566 -0.378293 -0.382540 -0.412455 0.219243 -0.321407 -0.203577 0.454076 -0.310238 0.220513 -0.440349 -0.405359 -0.237357 0.219637 0.189070 0.196760 0.207589 0.210875 0.199083 0.206858 0.203928 0.299761 0.193908 0.214312 0.236053 0.229336 0.212743 0.223169 0.348249</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.24138717e-01 3.73172367e-01 -3.71830343e-02</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">-1.0781 0.9485 -0.0945</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4390</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.4363 -88.8017 -103.9457</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.2323 4.1011 -3.2240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6250 2.2596 -12.8845 -6.2323 4.1011 -3.2240</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">56.0831 -7.9292 3.9363 42.1301 -22.9278 9.5780 -2.5238 -4.4148 3.8782 -6.9458</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4915.8599 -1041.9355 -257.3927 -104.4478 -39.6241 -97.5414 49.4331 -121.3422 94.6340 -923.6709 -948.7011 -253.0356 -4.8708 -8.0488 -13.8285</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">-726.8570982</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.492E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.038E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.8994014,1.6799306,-9.579332,-4.6335654,3.0490638,-2.396971</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H16N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4241387 0.3731724 -0.037183</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.92226109"
                        y3="-2.61847329"
                        z3="0.39763784">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009441 0.000038214 0.000009021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000045255 0.000023246 0.000021235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000033149 -0.000020835 0.000009999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007521 0.000011351 -0.000006385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009563 -0.000001122 0.000000774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009289 0.000001369 0.000006972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013258 -0.000002456 -0.000008175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009701 -0.000036805 -0.000018233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000033391 0.000019523 -0.000016503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012764 -0.000003641 -0.000000793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000049138 0.000041035 -0.000025913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000042082 -0.000009139 0.000002824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000031537 -0.000000802 -0.000000746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000046989 -0.000079909 0.000023833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000054459 -0.000018366 0.000016193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000052200 -0.000032865 0.000006066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007222 0.000066913 -0.000009567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004890 0.000000006 -0.000002033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001464 -0.000004259 -0.000003822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005357 -0.000001285 -0.000002539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001147 0.000002359 -0.000006374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001673 0.000000033 -0.000006994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006624 -0.000001731 0.000000173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010656 -0.000005769 -0.000002308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003735 -0.000008208 -0.000010056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001148 0.000012722 -0.000000949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001147 0.000011849 0.000006846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002545 -0.000003828 0.000002649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001381 0.000002233 0.000001875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006298 0.000008234 0.000000573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000011907 0.000004388 0.000007263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005711 -0.000009915 0.000007737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008413 -0.000002538 -0.000002645</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.01520247"
                        y3="0.11576594"
                        z3="-0.52236643"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.20030452"
                        y3="-0.53474044"
                        z3="-0.11761618"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.75072245"
                        y3="-0.56199067"
                        z3="0.2743523"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.26651613"
                        y3="0.90500355"
                        z3="0.19970249"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.56186235"
                        y3="-1.50802875"
                        z3="0.56650135"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.11239627"
                        y3="1.05179242"
                        z3="-0.82373118"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.42681354"
                        y3="-1.30594642"
                        z3="-0.46217508"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.67519671"
                        y3="0.47204879"
                        z3="-0.37221664"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.22473921"
                        y3="1.84838996"
                        z3="-0.47813599"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53489241"
                        y3="-0.24991689"
                        z3="0.04663501"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.07399342"
                        y3="1.0909643"
                        z3="-0.03820408"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.12376308"
                        y3="2.1330565"
                        z3="-0.31136327"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.45956789"
                        y3="-1.3247456"
                        z3="0.31733114"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.47111361"
                        y3="1.33426031"
                        z3="0.13968407"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.82736285"
                        y3="-1.063322"
                        z3="0.48837423"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.33535021"
                        y3="0.26751052"
                        z3="0.39993501"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.53529856"
                        y3="-0.6697509"
                        z3="1.04696367"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.21255948"
                        y3="-0.84365302"
                        z3="-0.69531507"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.09722591"
                        y3="1.57681302"
                        z3="-0.09193909"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.90689729"
                        y3="1.23000009"
                        z3="1.19555557"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.16586217"
                        y3="-1.31055638"
                        z3="1.58167335"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8904738"
                        y3="-2.56477304"
                        z3="0.53970591"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.50566469"
                        y3="0.83469004"
                        z3="-1.84243739"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.74877996"
                        y3="2.08987866"
                        z3="-0.8304624"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.53169124"
                        y3="-1.89504917"
                        z3="-0.21080378"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.78171055"
                        y3="-1.61818925"
                        z3="-1.46973952"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.92186516"
                        y3="2.66222886"
                        z3="-0.69011391"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.47714394"
                        y3="3.16818461"
                        z3="-0.39032511"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.85202513"
                        y3="2.35990285"
                        z3="0.0696085"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.51822357"
                        y3="-1.89269019"
                        z3="0.69315823"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.40775244"
                        y3="0.44058918"
                        z3="0.53790622"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.64482579"
                        y3="-3.2696546"
                        z3="0.58531924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N2O/c17-12-6-4-5-11-7-8-13(15-14(11)12)16-9-2-1-3-10-16/h4-8,17H,1-3,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,17,15,16,13,10,7,8,12,14,9,11,3,2,1/E:(2,3)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2s3;s9;s3;s11;s10s12;s1s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s15;s16;s17;s1;/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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275310</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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(C14H16N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.92226"
                        y3="-2.61847"
                        z3="0.39764"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.0152"
                        y3="0.11577"
                        z3="-0.52237"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.20031"
                        y3="-0.53474"
                        z3="-0.11762"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.75072"
                        y3="-0.56199"
                        z3="0.27435"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.26652"
                        y3="0.9050"
                        z3="0.1997"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.56186"
                        y3="-1.50803"
                        z3="0.5665"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.1124"
                        y3="1.05179"
                        z3="-0.82373"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.42681"
                        y3="-1.30595"
                        z3="-0.46218"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6752"
                        y3="0.47205"
                        z3="-0.37222"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.22474"
                        y3="1.84839"
                        z3="-0.47814"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53489"
                        y3="-0.24992"
                        z3="0.04664"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.07399"
                        y3="1.09096"
                        z3="-0.0382"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.12376"
                        y3="2.13306"
                        z3="-0.31136"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.45957"
                        y3="-1.32475"
                        z3="0.31733"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.47111"
                        y3="1.33426"
                        z3="0.13968"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.82736"
                        y3="-1.06332"
                        z3="0.48837"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.33535"
                        y3="0.26751"
                        z3="0.39994"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.5353"
                        y3="-0.66975"
                        z3="1.04696"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.21256"
                        y3="-0.84365"
                        z3="-0.69532"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.09723"
                        y3="1.57681"
                        z3="-0.09194"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.9069"
                        y3="1.2300"
                        z3="1.19556"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.16586"
                        y3="-1.31056"
                        z3="1.58167"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.89047"
                        y3="-2.56477"
                        z3="0.53971"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.50567"
                        y3="0.83469"
                        z3="-1.84244"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.74878"
                        y3="2.08988"
                        z3="-0.83046"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.53169"
                        y3="-1.89505"
                        z3="-0.2108"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.78171"
                        y3="-1.61819"
                        z3="-1.46974"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.92187"
                        y3="2.66223"
                        z3="-0.69011"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.47714"
                        y3="3.16819"
                        z3="-0.39033"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.85203"
                        y3="2.3599"
                        z3="0.06961"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.51822"
                        y3="-1.89269"
                        z3="0.69316"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.40775"
                        y3="0.44059"
                        z3="0.53791"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.64483"
                        y3="-3.26966"
                        z3="0.58532"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C14H16N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</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/C14H16N2O/c17-12-6-4-5-11-7-8-13(15-14(11)12)16-9-2-1-3-10-16/h4-8,17H,1-3,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,17,15,16,13,10,7,8,12,14,9,11,3,2,1/E:(2,3)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2s3;s9;s3;s11;s10s12;s1s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30075.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=000275310-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">000275310</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000220 0.000061 0.094147 0.030017</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">-1.202293e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1153.2732355386</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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="1.922261"
                                 y3="-2.618473"
                                 z3="0.397638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.015202"
                                 y3="0.115766"
                                 z3="-0.522366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.200305"
                                 y3="-0.53474"
                                 z3="-0.117616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.750722"
                                 y3="-0.561991"
                                 z3="0.274352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.266516"
                                 y3="0.905004"
                                 z3="0.199702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.561862"
                                 y3="-1.508029"
                                 z3="0.566501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.112396"
                                 y3="1.051792"
                                 z3="-0.823731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.426814"
                                 y3="-1.305946"
                                 z3="-0.462175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.675197"
                                 y3="0.472049"
                                 z3="-0.372217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.224739"
                                 y3="1.84839"
                                 z3="-0.478136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.534892"
                                 y3="-0.249917"
                                 z3="0.046635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.073993"
                                 y3="1.090964"
                                 z3="-0.038204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.123763"
                                 y3="2.133056"
                                 z3="-0.311363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.459568"
                                 y3="-1.324746"
                                 z3="0.317331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.471114"
                                 y3="1.33426"
                                 z3="0.139684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.827363"
                                 y3="-1.063322"
                                 z3="0.488374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.33535"
                                 y3="0.267511"
                                 z3="0.399935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.535299"
                                 y3="-0.669751"
                                 z3="1.046964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.212559"
                                 y3="-0.843653"
                                 z3="-0.695315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.097226"
                                 y3="1.576813"
                                 z3="-0.091939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.906897"
                                 y3="1.2300"
                                 z3="1.195556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.165862"
                                 y3="-1.310556"
                                 z3="1.581673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.890474"
                                 y3="-2.564773"
                                 z3="0.539706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.505665"
                                 y3="0.83469"
                                 z3="-1.842437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.74878"
                                 y3="2.089879"
                                 z3="-0.830462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.531691"
                                 y3="-1.895049"
                                 z3="-0.210804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.781711"
                                 y3="-1.618189"
                                 z3="-1.46974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.921865"
                                 y3="2.662229"
                                 z3="-0.690114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.477144"
                                 y3="3.168185"
                                 z3="-0.390325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.852025"
                                 y3="2.359903"
                                 z3="0.069608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.518224"
                                 y3="-1.89269"
                                 z3="0.693158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.407752"
                                 y3="0.440589"
                                 z3="0.537906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.644826"
                                 y3="-3.269655"
                                 z3="0.585319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N2O/c17-12-6-4-5-11-7-8-13(15-14(11)12)16-9-2-1-3-10-16/h4-8,17H,1-3,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,17,15,16,13,10,7,8,12,14,9,11,3,2,1/E:(2,3)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2s3;s9;s3;s11;s10s12;s1s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 4.881197 0.000000 2.751829 2.344238 0.000000 6.983768 2.928683 4.966593 0.000000 7.124256 2.492528 4.703833 1.546642 0.000000 5.597964 2.492890 3.945784 1.547167 2.540434 0.000000 6.349044 1.473364 3.740277 2.548371 1.549501 2.947448 0.000000 4.623468 1.481321 2.759571 2.548821 2.951421 1.545104 2.481869 0.000000 4.109841 1.394667 1.358289 4.254080 3.662255 3.624188 2.545566 2.497503 0.000000 5.032838 2.491927 2.447437 5.182731 4.205402 4.846979 3.015388 3.846976 1.452049 0.000000 2.425555 3.613953 1.374491 6.297475 5.917230 5.275415 4.904005 4.131489 2.362449 2.788293 0.000000 3.738035 4.231659 2.481920 7.028989 6.347695 6.235647 5.245686 5.116854 2.837722 2.459960 1.447684 0.000000 4.870042 3.737256 2.829743 6.489678 5.551973 5.998602 4.401897 4.945308 2.449266 1.388274 2.444535 1.436492 0.000000 1.403167 4.775325 2.432603 7.250650 7.087018 6.029370 6.164149 4.948203 3.678410 4.231674 1.443454 2.471989 3.759791 0.000000 4.253185 5.658860 3.775918 8.438749 7.749760 7.597600 6.659622 6.489875 4.265835 3.782243 2.503444 1.429260 2.520233 2.850456 0.000000 2.460923 6.045445 3.715128 8.595387 8.334778 7.403007 7.372624 6.330651 4.834359 5.082493 2.472283 2.827108 4.262143 1.403019 2.448856 0.000000 3.761902 6.418970 4.243826 9.124722 8.627780 8.096063 7.588239 6.996132 5.073819 4.905568 2.869689 2.446176 3.781599 2.461842 1.397350 1.427231 0.000000 7.735266 3.933309 5.854197 1.106392 2.192605 2.197273 3.511932 3.513534 5.190219 6.071986 7.152938 7.885368 7.351455 8.054768 9.271175 9.387564 9.936137 0.000000 7.433047 3.342677 5.452363 1.110352 2.180333 2.181370 2.831941 2.833451 4.735305 5.672090 6.814038 7.567587 7.011219 7.753608 8.991480 9.119735 9.674545 1.780432 0.000000 8.192271 3.437848 5.702907 2.197434 1.107457 3.508153 2.179614 3.946958 4.566552 4.895307 6.880489 7.187859 6.249661 8.105041 8.574901 9.324986 9.535707 2.556571 2.497202 0.000000 7.030398 2.787702 4.659167 2.184465 1.107553 2.830470 2.177271 3.371904 3.671006 4.091691 5.755279 6.108399 5.328588 6.915915 7.453911 8.098037 8.336308 2.506557 3.095187 1.787402 0.000000 5.385312 2.790232 3.849747 2.186600 2.833724 1.107423 3.371871 2.173368 3.633012 4.782464 5.057508 5.987268 5.817468 5.765780 7.288610 7.082487 7.755964 2.512126 3.097038 3.855910 2.674443 0.000000 5.814719 3.439467 4.613846 2.195809 3.506617 1.106983 3.942576 2.175020 4.515739 5.826631 5.919145 7.019491 6.923618 6.473805 8.339991 7.862697 8.700894 2.560052 2.497086 4.359812 3.851066 1.784326 0.000000 6.812096 2.116818 4.310981 2.825187 2.180406 3.360725 1.113353 2.766110 3.210079 3.695048 5.491100 5.869712 5.045943 6.701624 7.270063 7.925177 8.175050 3.838150 2.654470 2.479527 3.089767 4.054883 4.168817 0.000000 6.745030 2.128422 4.011717 3.501543 2.183733 3.944306 1.099948 3.430878 2.669665 2.559928 4.959213 4.988451 3.907418 6.332770 6.340286 7.411320 7.417533 4.347985 3.833286 2.514727 2.487042 4.189906 4.984637 1.781142 0.000000 3.580968 2.091466 2.204299 3.517752 3.935490 2.208072 3.399732 1.100670 2.522457 3.974031 3.489508 4.684765 4.825679 4.066242 5.964842 5.468097 6.282662 4.371752 3.858623 4.978051 4.169578 2.495019 2.564304 3.743030 4.212473 0.000000 5.158975 2.119352 3.448843 2.834504 3.370191 2.183357 2.766854 1.112940 3.164025 4.420244 4.775419 5.741661 5.537725 5.545335 7.099649 6.915341 7.596322 3.849101 2.666207 4.179472 4.059806 3.090846 2.482589 2.584498 3.762915 1.795584 0.000000 6.095742 2.776328 3.436223 5.097640 3.881534 5.093105 2.722092 4.250087 2.226835 1.092361 3.880599 3.445145 2.146642 5.324003 4.663725 6.150100 5.878877 5.950068 5.540875 4.355408 3.810177 5.097015 6.135686 3.368051 1.919609 4.622814 4.731683 0.000000 5.856998 4.640170 3.926365 7.289878 6.201593 6.940755 5.072557 5.938341 3.449935 2.155452 3.446402 2.189764 1.096634 4.653210 2.760454 4.919481 4.148224 8.122186 7.806407 6.770808 5.937969 6.745769 7.908419 5.690537 4.383480 5.892508 6.497104 2.470042 0.000000 5.349376 6.309591 4.663590 9.087719 8.248901 8.376964 7.142294 7.290066 4.924931 4.145078 3.490099 2.187059 2.764057 3.946763 1.096334 3.448832 2.172746 9.912410 9.644406 8.984900 7.921194 8.062837 9.188020 7.753566 6.667358 6.867871 7.886778 4.843408 2.550474 0.000000 2.711663 6.942409 4.598457 9.373341 9.232673 8.090228 8.318491 7.064886 5.805053 6.153317 3.466549 3.925729 5.360789 2.168380 3.437438 1.098670 2.187668 10.133809 9.885164 10.252351 8.999237 7.757159 8.436910 8.845939 8.425653 6.117076 7.618565 7.228783 6.002879 4.349389 0.000000 4.639632 7.505327 5.338397 10.211230 9.691312 9.178884 8.649887 8.088941 6.150738 5.893997 3.964491 3.445118 4.683830 3.443378 2.169745 2.182162 1.095006 11.011011 10.768524 10.585002 9.371145 8.812651 9.771858 9.234195 8.433362 7.360139 8.679661 6.819660 4.873507 2.514628 2.501910 0.000000 0.990637 5.865484 3.734911 7.881769 8.083510 6.451872 7.335253 5.538495 5.093111 5.963198 3.262047 4.441805 5.683921 1.972006 4.698657 2.505134 3.924765 8.595758 8.322500 9.158946 7.971472 6.212478 6.573362 7.782557 7.734341 4.468406 6.033068 7.038129 6.615221 5.780589 2.327506 4.626221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H16N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.106373"
                                 y3="2.582774"
                                 z3="-0.128224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.882582"
                                 y3="-0.218058"
                                 z3="-0.392168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.352325"
                                 y3="0.463744"
                                 z3="-0.202988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.575386"
                                 y3="0.620356"
                                 z3="0.397169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.102388"
                                 y3="-0.843909"
                                 z3="0.553063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.369723"
                                 y3="1.587176"
                                 z3="0.470409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.997047"
                                 y3="-1.17775"
                                 z3="-0.480246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.283948"
                                 y3="1.198204"
                                 z3="-0.557764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.538895"
                                 y3="-0.56051"
                                 z3="-0.242745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.100591"
                                 y3="-1.940361"
                                 z3="-0.131634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6916"
                                 y3="0.194173"
                                 z3="-0.051661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.219594"
                                 y3="-1.148272"
                                 z3="0.070215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.2527"
                                 y3="-2.209524"
                                 z3="0.021532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.633016"
                                 y3="1.287584"
                                 z3="-0.009869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.622166"
                                 y3="-1.375397"
                                 z3="0.225099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.00589"
                                 y3="1.041804"
                                 z3="0.142674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.502688"
                                 y3="-0.29096"
                                 z3="0.260666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.323245"
                                 y3="0.86827"
                                 z3="1.173923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.079703"
                                 y3="0.738357"
                                 z3="-0.584982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.948896"
                                 y3="-1.545005"
                                 z3="0.417599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.699198"
                                 y3="-0.99884"
                                 z3="1.572919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.928673"
                                 y3="1.560722"
                                 z3="1.48587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.693969"
                                 y3="2.627956"
                                 z3="0.277916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.435433"
                                 y3="-1.132593"
                                 z3="-1.502662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.639276"
                                 y3="-2.20631"
                                 z3="-0.32549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.375349"
                                 y3="1.810125"
                                 z3="-0.450648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.683021"
                                 y3="1.338512"
                                 z3="-1.587176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.810716"
                                 y3="-2.769505"
                                 z3="-0.170315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.596957"
                                 y3="-3.24736"
                                 z3="0.105139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.994377"
                                 y3="-2.40272"
                                 z3="0.314613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.709505"
                                 y3="1.8851"
                                 z3="0.171896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.579408"
                                 y3="-0.451583"
                                 z3="0.37862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.839991"
                                 y3="3.24719"
                                 z3="-0.086778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H16N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H16N2O/c17-12-6-4-5-11-7-8-13(15-14(11)12)16-9-2-1-3-10-16/h4-8,17H,1-3,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,17,15,16,13,10,7,8,12,14,9,11,3,2,1/E:(2,3)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2s3;s9;s3;s11;s10s12;s1s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0876719 0.2618025 0.2169060</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= 9045 NPrTT= 46158 LenC2= 8146 LenP2D= 26940.</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= 202 RedAO= T EigKep= 5.10D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 198 198 198 198 198 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">-726.579174429697</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.647726652519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068552222822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.822357200434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174630547915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.832991632471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010634432037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.854905214048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021913581577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.856970810534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002065596487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857129049255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158238720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857172530767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043481512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857179306435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006775668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857196224297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016917862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857196725148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000500851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857196657319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857196801040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857196810489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857196810726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857196810800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-726.857196810791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-726.857196811</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.232071065391e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.998540189552e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.395202650664e+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=214523156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143788 IEndB=      143788 NGot=   402653184 MDV=   192312641</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312641 LenY=   192271396</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=  20503 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= 402652648 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=214389139.</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= 20503 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= 8.60D-15 1.00D-09 XBig12= 7.72D+02 1.85D+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= 8.60D-15 1.00D-09 XBig12= 2.02D+02 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 8.39D-01 8.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 2.77D-04 1.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 3.45D-08 2.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 4.20D-12 2.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 1.90D-15 3.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 469 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 183.58 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">285.965 -5.546 174.897 -11.658 -2.377 89.889</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">537.969 -17.807 363.263 -39.687 -9.277 147.477</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">PT2005.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-26T04:52:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.78213 -14.01427 -13.97022 -9.96731 -9.95698 -9.93229 -9.93178 -9.91228 -9.90997 -9.90658 -9.90650 -9.90101 -9.89904 -9.89713 -9.89452 -9.89326 -9.88847 -0.96116 -0.88170 -0.82947 -0.75934 -0.72468 -0.71837 -0.68485 -0.67001 -0.65695 -0.60555 -0.58203 -0.56046 -0.54635 -0.53779 -0.50707 -0.48289 -0.47539 -0.46332 -0.43092 -0.41977 -0.40927 -0.39905 -0.39570 -0.38781 -0.37799 -0.36822 -0.36519 -0.36034 -0.34834 -0.33822 -0.33004 -0.32437 -0.31368 -0.30518 -0.29577 -0.29013 -0.28270 -0.27995 -0.27690 -0.24597 -0.23650 -0.18778 -0.18722 -0.15780</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.06314 -0.02854 0.00300 0.04143 0.05632 0.08457 0.09460 0.09868 0.10345 0.10724 0.11382 0.12052 0.12154 0.13767 0.14070 0.14407 0.15264 0.15702 0.16375 0.17281 0.17630 0.18489 0.19256 0.19701 0.20109 0.20624 0.21671 0.21841 0.22700 0.23707 0.24421 0.25093 0.25431 0.25831 0.26611 0.27539 0.28488 0.29414 0.29929 0.30130 0.30406 0.31278 0.32772 0.32849 0.33757 0.35193 0.35851 0.36438 0.36709 0.37081 0.37482 0.37787 0.38755 0.39516 0.39685 0.40600 0.41299 0.41491 0.42012 0.43041 0.44099 0.44939 0.45071 0.46061 0.47102 0.49034 0.49230 0.49479 0.51041 0.51657 0.54335 0.54665 0.55415 0.58146 0.60179 0.61625 0.62700 0.64119 0.65795 0.67612 0.70296 0.70878 0.73343 0.74477 0.77265 0.78506 0.80502 0.81619 0.82908 0.85600 0.87877 0.88243 0.92679 0.94838 0.95110 0.96402 0.97615 0.99477 1.00121 1.01790 1.02419 1.03762 1.05440 1.08328 1.10180 1.11442 1.12188 1.13672 1.15307 1.15555 1.18667 1.19520 1.22231 1.23801 1.24146 1.28949 1.31270 1.34291 1.41693 1.44102 1.45826 1.48917 1.58046 1.74786 22.27813 22.47544 22.49198 22.55603 22.57469 22.58290 22.60869 22.61449 22.66140 22.66886 22.67429 22.71243 22.75764 22.78740 31.54872 31.60644 41.53277</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 H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.404601 -0.147854 -0.066201 -0.402849 -0.371962 -0.378091 -0.382586 -0.412266 0.218838 -0.321349 -0.203850 0.454367 -0.310280 0.220426 -0.440371 -0.405286 -0.237382 0.219680 0.189167 0.196662 0.207470 0.210850 0.199089 0.206882 0.203910 0.299730 0.193873 0.214368 0.236089 0.229347 0.212720 0.223197 0.348264</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.056338 -0.147854 -0.066201 0.005998 0.032171 0.031848 0.028206 0.081337 0.218838 -0.106981 -0.203850 0.454367 -0.074191 0.220426 -0.211025 -0.192565 -0.014185</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.26841787e-01 -3.68547052e-01 4.59471329e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.85965346e+02 -5.54571339e+00 1.74897082e+02 -1.16581716e+01 -2.37672206e+00 8.98887106e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.8664 -0.0005 0.0000 0.0003 3.4101 11.0023 25.4086 45.6962 76.7839</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">24.5120 45.1229 76.7816 112.0729 159.4595 193.6837 196.2351 246.1682 288.1289 290.2938 318.3734 381.3639 387.7527 420.8865 426.2673 442.7095 453.3847 504.3145 518.3609 529.1296 538.0057 561.7496 567.7321 655.6849 689.7047 700.4934 742.9599 795.2952 801.9467 809.1223 819.9183 842.9919 848.2108 855.4516 860.2402 900.8769 943.7485 946.4433 955.1930 968.4070 1016.4537 1018.8984 1048.2969 1070.8841 1087.0204 1124.3537 1137.7036 1143.9108 1156.3759 1168.0374 1195.5343 1224.4286 1234.8670 1250.5942 1260.9302 1268.1627 1274.7152 1316.8180 1326.6837 1338.4949 1343.7710 1345.7338 1353.3768 1370.9421 1395.7368 1418.4161 1438.8308 1453.3107 1460.8060 1464.0964 1469.6416 1475.2618 1486.3014 1513.5133 1554.7681 1606.5014 1624.0777 2927.4810 2933.3258 2965.6881 2983.0603 2986.1893 3033.4663 3044.3793 3053.2750 3087.1652 3094.2146 3107.5044 3124.7160 3127.1289 3157.9600 3168.6586 3562.2824</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">3.7506 3.3355 4.6137 3.9221 4.9375 3.5981 3.0446 2.2981 3.1997 4.9477 3.4993 1.6122 1.2831 3.1570 3.7721 3.5202 3.5989 3.3134 3.8747 3.6006 5.2446 3.0060 3.6332 4.1110 3.8463 7.2585 1.3413 2.5147 1.6685 3.9109 2.1111 1.6120 3.0539 4.5876 1.4825 2.4703 1.3074 1.3227 3.1981 1.3764 2.5581 3.1934 1.9918 2.0387 1.4112 2.4921 2.0728 1.3856 1.3060 1.1506 1.4169 2.1516 1.8143 1.3891 1.3677 1.9350 1.2958 2.8071 1.2802 1.4613 1.4755 1.4886 1.6837 2.7038 2.3004 5.9716 2.7862 1.0954 1.0873 1.1334 1.0864 1.3267 2.3279 3.6528 6.4717 6.3737 7.3878 1.0717 1.0705 1.0633 1.0608 1.0612 1.0964 1.1029 1.1033 1.0922 1.0895 1.0888 1.0892 1.0890 1.0984 1.0943 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0013 0.0040 0.0160 0.0290 0.0740 0.0795 0.0691 0.0820 0.1565 0.2457 0.2090 0.1382 0.1137 0.3295 0.4038 0.4065 0.4359 0.4965 0.6134 0.5939 0.8944 0.5589 0.6900 1.0413 1.0780 2.0985 0.4362 0.9371 0.6322 1.5085 0.8362 0.6749 1.2945 1.9780 0.6464 1.1812 0.6861 0.6980 1.7192 0.7605 1.5572 1.9533 1.2896 1.3775 0.9825 1.8562 1.5808 1.0682 1.0290 0.9249 1.1932 1.9006 1.6300 1.2801 1.2812 1.8335 1.2405 2.8679 1.3276 1.5425 1.5698 1.5884 1.8170 2.9940 2.6404 7.0786 3.3984 1.3631 1.3670 1.4315 1.3824 1.7012 3.0299 4.9301 9.2172 9.6918 11.4810 5.4115 5.4268 5.5098 5.5618 5.5755 5.9443 6.0228 6.0601 6.1329 6.1460 6.1946 6.2658 6.2742 6.4538 6.4732 7.9669</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.8820 0.0313 0.2269 1.1170 13.2547 1.3942 2.2368 0.6266 3.4642 1.6257 6.8743 48.9636 67.6772 2.0845 2.4674 0.6382 0.7127 2.4858 1.4644 1.2894 5.0189 3.8219 0.7411 0.7543 2.2280 10.2786 62.9019 20.2953 0.2599 7.1077 55.0091 8.0834 21.0858 13.8965 4.2689 6.3350 0.6606 4.9534 44.2960 3.1546 17.8820 124.0127 17.6047 1.5126 2.2457 12.5931 27.9760 24.0471 17.6038 5.3840 80.0682 23.9306 80.2506 55.0381 60.1380 61.3471 0.9730 14.3042 2.2049 5.6395 12.8777 2.8222 66.9143 31.6392 25.2447 22.5095 106.4923 7.3088 12.9560 43.7934 8.6632 31.9971 36.2834 218.2576 129.5579 199.3587 154.5373 49.2437 118.1647 48.3772 39.9196 31.6815 77.7690 33.2987 100.3409 11.4286 22.3734 21.2893 3.8246 15.5251 35.7435 25.8781 25.3283</array>
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                        y3="-0.843653"
                        z3="-0.695315"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.097226"
                        y3="1.576813"
                        z3="-0.091939"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.906897"
                        y3="1.2300"
                        z3="1.195556"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.165862"
                        y3="-1.310556"
                        z3="1.581673"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.890474"
                        y3="-2.564773"
                        z3="0.539706"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.505665"
                        y3="0.83469"
                        z3="-1.842437"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.74878"
                        y3="2.089879"
                        z3="-0.830462"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.531691"
                        y3="-1.895049"
                        z3="-0.210804"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.781711"
                        y3="-1.618189"
                        z3="-1.46974"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.921865"
                        y3="2.662229"
                        z3="-0.690114"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.477144"
                        y3="3.168185"
                        z3="-0.390325"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.852025"
                        y3="2.359903"
                        z3="0.069608"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.518224"
                        y3="-1.89269"
                        z3="0.693158"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.407752"
                        y3="0.440589"
                        z3="0.537906"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.644826"
                        y3="-3.269655"
                        z3="0.585319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H16N2O/c17-12-6-4-5-11-7-8-13(15-14(11)12)16-9-2-1-3-10-16/h4-8,17H,1-3,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,17,15,16,13,10,7,8,12,14,9,11,3,2,1/E:(2,3)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2/rA:33ONN2CCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s2s3;s9;s3;s11;s10s12;s1s11;s12;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s13;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
