<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219255</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.90323"
                        y3="1.03112"
                        z3="1.63271"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.61096"
                        y3="1.8985"
                        z3="-0.92085"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.1565"
                        y3="-0.37954"
                        z3="-0.9600"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.53124"
                        y3="-1.59088"
                        z3="-0.17233"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.71587"
                        y3="-1.15308"
                        z3="0.71746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.98849"
                        y3="0.32446"
                        z3="0.39519"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.84304"
                        y3="0.76541"
                        z3="-0.55099"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.14186"
                        y3="-0.32918"
                        z3="-1.66525"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3081"
                        y3="-0.20849"
                        z3="-0.71136"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.17396"
                        y3="-1.29047"
                        z3="-0.50652"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.5230"
                        y3="0.99926"
                        z3="-0.03046"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2536"
                        y3="-1.16198"
                        z3="0.37331"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.60095"
                        y3="1.12128"
                        z3="0.84877"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.46814"
                        y3="0.04159"
                        z3="1.0513"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.82064"
                        y3="-2.40308"
                        z3="-0.87053"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.67427"
                        y3="-1.95251"
                        z3="0.43462"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.4686"
                        y3="-1.25127"
                        z3="1.79578"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.60764"
                        y3="-1.77723"
                        z3="0.54599"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.98168"
                        y3="0.51214"
                        z3="-0.06184"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.23049"
                        y3="-1.23312"
                        z3="-2.30879"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.12219"
                        y3="0.55287"
                        z3="-2.35628"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.81922"
                        y3="2.00079"
                        z3="1.46408"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.0146"
                        y3="-2.22979"
                        z3="-1.0313"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.84128"
                        y3="1.8393"
                        z3="-0.18904"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.92798"
                        y3="-2.00209"
                        z3="0.52963"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.7662"
                        y3="2.05917"
                        z3="1.37726"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.30853"
                        y3="0.13959"
                        z3="1.73584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C11H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</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/C11H13NO2/c13-10-6-7-12(11(10)14)8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,5,4,8,9,6,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s3s6;s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s8;s8;s1;s10;s11;s12;s13;s14;/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-10612.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=000219255.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219255</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 14 12 12 12 12 12 12 12 12 12 12 12 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="27">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 2 0 0 0 0 0 0 0 0 0 0 0 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="27">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 22 7 4 7 8 5 15 16 6 17 18 7 19 9 20 21 10 11 12 23 13 24 14 25 14 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4276 0.9878 1.2143 1.4927 1.3963 1.4784 1.5449 1.1095 1.1107 1.5366 1.1107 1.1019 1.5498 1.1093 1.5115 1.1132 1.1207 1.4008 1.403 1.3987 1.0877 1.3964 1.0934 1.398 1.0886 1.3996 1.0892 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 4 4 7 3 3 3 5 5 15 4 4 4 6 6 17 1 1 1 5 5 7 2 2 3 3 3 3 9 9 20 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">22 7 8 8 5 15 16 15 16 16 6 17 18 17 18 18 5 7 19 7 19 19 3 6 6 9 20 21 20 21 21 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">110.0597 112.7946 119.9894 122.931 105.4533 109.1161 111.0314 111.7092 111.6648 107.867 106.7222 111.3099 111.7418 109.1547 111.6181 106.3306 106.4728 110.1358 109.0784 105.6939 114.075 111.2283 125.5893 126.3502 107.9958 112.2898 108.5454 107.7911 111.6083 109.8669 106.502 120.4992 119.5508 119.9499 119.8777 120.3911 119.7306 119.9358 119.7004 120.3634 120.1746 119.8439 119.9815 120.1341 119.8604 120.0055 119.9275 120.0715 120.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">22 22 22 7 7 7 8 8 8 4 4 8 8 4 4 4 7 7 7 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 5 5 19 19 3 3 20 20 21 21 8 8 11 11 8 8 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">5 7 19 5 15 16 5 15 16 2 6 2 6 9 20 21 9 20 21 6 17 18 6 17 18 6 17 18 1 7 19 1 7 19 1 7 19 2 3 2 3 2 3 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-164.3378 -50.2046 72.1314 -7.3067 -127.4379 113.8013 -164.7293 75.1395 -43.6213 -170.9922 11.7878 -14.3322 168.4478 70.7592 -53.1113 -168.0917 -84.2987 151.8309 36.8505 -0.3008 118.7083 -122.5742 118.1086 -122.8824 -4.1648 -120.9951 -1.986 116.7315 123.8932 6.7661 -115.746 3.4917 -113.6354 123.8525 -113.7557 129.1173 6.6052 56.8668 -125.9402 171.4955 -11.3115 -64.1914 113.0016 -108.5978 71.5502 13.5491 -166.3029 131.4524 -48.3996 -179.6308 0.0933 0.2206 179.9447 179.7551 -0.4982 -0.0977 179.649 -0.1912 179.8027 -179.9172 0.0767 -0.0552 179.9551 -179.8003 0.2101 0.0385 -179.9751 -179.9553 0.0311 0.085 -179.9014 -179.9253 0.0882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6105 NPrTT= 31209 LenC2= 5739 LenP2D= 19720.</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= 166 RedAO= T EigKep= 9.57D-04 NBF= 166</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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 160</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="75">0.00162 0.00263 0.00502 0.00606 0.00893 0.01105 0.01486 0.02067 0.02090 0.02099 0.02104 0.02107 0.02112 0.02119 0.02123 0.02403 0.03315 0.04025 0.04878 0.05171 0.05536 0.05647 0.05945 0.06357 0.06814 0.07107 0.08116 0.08242 0.10156 0.10522 0.13135 0.13634 0.15981 0.15995 0.16000 0.16002 0.16005 0.17271 0.21789 0.21993 0.22002 0.22248 0.23263 0.23485 0.24100 0.25067 0.25370 0.25831 0.27671 0.28243 0.31526 0.31643 0.31977 0.32295 0.32535 0.32599 0.32663 0.32673 0.33535 0.34413 0.34922 0.34989 0.35037 0.35124 0.35706 0.38255 0.41669 0.41725 0.43462 0.45389 0.45833 0.45881 0.49595 0.50144 0.85432</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.32913758D-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">0.00090956 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000116 0.00000113</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">2.75257 1.88228 2.39613 2.80022 2.60694 2.77771 2.94315 2.09563 2.08612 2.91012 2.08548 2.08053 2.91602 2.10199 2.88504 2.09405 2.09256 2.67525 2.68101 2.67324 2.07406 2.66741 2.07230 2.67041 2.07078 2.67529 2.07085 2.07061 1.86584 1.97512 2.15418 2.15366 1.80421 1.92621 1.92425 1.95357 1.96512 1.88988 1.81328 1.92992 1.96023 1.88170 1.97857 1.89792 1.95443 1.93742 1.92151 1.81104 1.94898 1.88694 2.22194 2.17835 1.88278 1.97309 1.91321 1.84141 1.91865 1.93131 1.88285 2.10836 2.09690 2.07782 2.10514 2.08733 2.09072 2.10216 2.08467 2.09633 2.09484 2.09292 2.09542 2.09801 2.09175 2.09341 2.08839 2.09749 2.09731 -2.63781 -0.62269 1.46606 0.26627 -1.82551 2.37065 -2.89758 1.29382 -0.79320 -3.08700 0.03854 0.07685 -3.08080 1.11640 -1.03074 -3.05394 -2.04970 2.08635 0.06314 -0.45341 1.56129 -2.59832 1.61953 -2.64896 -0.52538 -2.52975 -0.51505 1.60852 2.56675 0.47595 -1.55241 0.51823 -1.57256 2.68226 -1.58363 2.60876 0.58040 0.69290 -2.43314 2.79524 -0.33080 -1.41638 1.74077 -2.21493 0.94265 -0.07081 3.08677 2.00716 -1.11844 -3.12184 0.01762 0.00393 -3.13980 3.12362 -0.01176 -0.00226 -3.13764 -0.00358 3.14023 3.14015 0.00077 0.00024 -3.13716 3.13558 -0.00182 0.00151 -3.14107 3.14088 -0.00169 0.00015 -3.14047 3.13754 -0.00307</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">0.00004 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="150">0.00004 0.00002 0.00005 0.00003 -0.00006 -0.00005 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00005 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00010 0.00000 -0.00004 0.00005 0.00006 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00003 0.00005 -0.00003 -0.00002 0.00013 -0.00007 -0.00008 0.00001 -0.00007 0.00010 0.00000 -0.00005 0.00005 0.00009 -0.00008 0.00008 -0.00006 -0.00009 0.00006 -0.00010 0.00008 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00102 0.00106 0.00108 -0.00045 -0.00048 -0.00043 0.00004 0.00001 0.00006 0.00040 0.00036 -0.00009 -0.00013 0.00087 0.00094 0.00086 0.00140 0.00148 0.00140 0.00035 0.00043 0.00038 0.00036 0.00044 0.00039 0.00036 0.00043 0.00039 -0.00018 -0.00016 -0.00025 -0.00023 -0.00021 -0.00029 -0.00021 -0.00020 -0.00028 -0.00026 -0.00023 -0.00014 -0.00011 -0.00018 -0.00014 -0.00114 -0.00107 -0.00123 -0.00115 -0.00124 -0.00116 0.00012 0.00015 0.00004 0.00007 -0.00011 -0.00009 -0.00003 -0.00001 -0.00003 0.00003 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00005 -0.00005 0.00000 0.00001 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">0.00010 0.00004 -0.00004 0.00000 -0.00001 0.00006 0.00004 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00008 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00002 -0.00012 0.00009 0.00001 0.00002 0.00001 0.00003 -0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00007 -0.00011 0.00001 0.00007 0.00012 -0.00002 0.00002 0.00001 -0.00004 -0.00009 0.00015 0.00001 0.00003 -0.00006 0.00006 -0.00007 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00024 0.00020 0.00023 -0.00011 -0.00016 -0.00018 -0.00034 -0.00039 -0.00041 -0.00016 0.00008 0.00007 0.00031 -0.00028 -0.00020 -0.00017 -0.00053 -0.00046 -0.00042 0.00011 0.00010 0.00006 0.00015 0.00015 0.00011 0.00012 0.00011 0.00008 -0.00015 -0.00006 -0.00024 -0.00014 -0.00005 -0.00023 -0.00012 -0.00003 -0.00021 0.00027 0.00004 0.00022 -0.00001 0.00037 0.00013 -0.00027 -0.00012 -0.00040 -0.00025 -0.00045 -0.00030 0.00008 0.00000 -0.00007 -0.00015 -0.00007 0.00006 0.00008 0.00021 0.00005 -0.00005 0.00014 0.00003 -0.00007 0.00002 -0.00020 -0.00011 -0.00004 0.00001 0.00006 0.00011 0.00005 0.00000 -0.00004 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">0.00015 0.00007 0.00001 0.00003 -0.00006 0.00001 0.00005 -0.00002 0.00003 0.00006 0.00000 0.00001 -0.00007 -0.00006 0.00011 -0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00016 0.00015 0.00006 0.00000 -0.00002 0.00004 -0.00006 -0.00001 0.00003 0.00000 -0.00002 0.00005 0.00000 -0.00005 0.00012 -0.00015 -0.00019 0.00001 0.00000 0.00022 -0.00002 -0.00003 0.00006 0.00005 -0.00017 0.00022 -0.00005 -0.00006 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00126 0.00125 0.00131 -0.00056 -0.00064 -0.00061 -0.00030 -0.00038 -0.00035 0.00023 0.00044 -0.00002 0.00018 0.00058 0.00074 0.00069 0.00087 0.00102 0.00097 0.00046 0.00053 0.00044 0.00051 0.00058 0.00050 0.00048 0.00055 0.00047 -0.00033 -0.00022 -0.00049 -0.00036 -0.00026 -0.00052 -0.00033 -0.00023 -0.00049 0.00000 -0.00019 0.00008 -0.00012 0.00019 -0.00001 -0.00141 -0.00118 -0.00163 -0.00140 -0.00169 -0.00146 0.00019 0.00014 -0.00003 -0.00008 -0.00018 -0.00003 0.00005 0.00019 0.00003 -0.00002 0.00008 0.00003 -0.00006 0.00000 -0.00021 -0.00014 -0.00004 0.00001 0.00001 0.00006 0.00005 0.00001 -0.00001 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">2.75271 1.88234 2.39614 2.80025 2.60687 2.77772 2.94320 2.09561 2.08615 2.91018 2.08548 2.08055 2.91594 2.10192 2.88516 2.09401 2.09260 2.67524 2.68098 2.67323 2.07404 2.66742 2.07229 2.67041 2.07078 2.67526 2.07084 2.07060 1.86583 1.97514 2.15402 2.15381 1.80427 1.92621 1.92422 1.95360 1.96505 1.88987 1.81331 1.92992 1.96021 1.88175 1.97857 1.89787 1.95455 1.93728 1.92132 1.81106 1.94898 1.88716 2.22191 2.17832 1.88283 1.97314 1.91304 1.84164 1.91860 1.93126 1.88286 2.10832 2.09691 2.07784 2.10512 2.08736 2.09071 2.10214 2.08468 2.09635 2.09484 2.09294 2.09540 2.09802 2.09175 2.09341 2.08840 2.09749 2.09730 -2.63656 -0.62143 1.46737 0.26571 -1.82615 2.37004 -2.89788 1.29344 -0.79355 -3.08676 0.03898 0.07683 -3.08062 1.11699 -1.03000 -3.05325 -2.04883 2.08737 0.06411 -0.45295 1.56182 -2.59787 1.62004 -2.64838 -0.52488 -2.52928 -0.51451 1.60899 2.56642 0.47573 -1.55290 0.51787 -1.57282 2.68173 -1.58396 2.60853 0.57990 0.69290 -2.43333 2.79531 -0.33092 -1.41619 1.74076 -2.21634 0.94147 -0.07244 3.08537 2.00547 -1.11990 -3.12165 0.01776 0.00390 -3.13988 3.12344 -0.01179 -0.00221 -3.13744 -0.00355 3.14020 3.14022 0.00080 0.00018 -3.13715 3.13537 -0.00196 0.00147 -3.14105 3.14090 -0.00163 0.00020 -3.14046 3.13753 -0.00313</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">0.000042 0.000008 0.003795 0.000910</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">-7.013820e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">6 22 7 4 7 8 5 15 16 6 17 18 7 19 9 20 21 10 11 12 23 13 24 14 25 14 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4566 0.9961 1.268 1.4818 1.3795 1.4699 1.5574 1.109 1.1039 1.54 1.1036 1.101 1.5431 1.1123 1.5267 1.1081 1.1073 1.4157 1.4187 1.4146 1.0975 1.4115 1.0966 1.4131 1.0958 1.4157 1.0958 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 4 4 7 3 3 3 5 5 15 4 4 4 6 6 17 1 1 1 5 5 7 2 2 3 3 3 3 9 9 20 8 8 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">22 7 8 8 5 15 16 15 16 16 6 17 18 17 18 18 5 7 19 7 19 19 3 6 6 9 20 21 20 21 21 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">106.9048 113.1661 123.4252 123.3957 103.3737 110.3636 110.2511 111.9311 112.5928 108.2822 103.8931 110.5762 112.3131 107.8135 113.3636 108.7427 111.9807 111.0062 110.0947 103.765 111.6682 108.1137 127.3077 124.8104 107.8751 113.0497 109.6189 105.5052 109.9306 110.6562 107.8794 120.8001 120.1437 119.05 120.6154 119.5951 119.7894 120.4452 119.443 120.1109 120.0256 119.9153 120.059 120.2072 119.8487 119.9437 119.6562 120.177 120.1668</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">22 22 22 7 7 7 8 8 8 4 4 8 8 4 4 4 7 7 7 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 1 1 5 5 19 19 3 3 20 20 21 21 8 8 11 11 8 8 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">5 7 19 5 15 16 5 15 16 2 6 2 6 9 20 21 9 20 21 6 17 18 6 17 18 6 17 18 1 7 19 1 7 19 1 7 19 2 3 2 3 2 3 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-151.1354 -35.6775 83.9991 15.2564 -104.5942 135.8285 -166.019 74.1304 -45.4469 -176.872 2.208 4.4029 -176.5171 63.9652 -59.0568 -174.9781 -117.4392 119.5388 3.6175 -25.9785 89.4553 -148.8727 92.7921 -151.7742 -30.1021 -144.9442 -29.5104 92.1616 147.0637 27.27 -88.9467 29.6924 -90.1013 153.682 -90.7353 149.4709 33.2543 39.7001 -139.4087 160.1552 -18.9535 -81.1524 99.7388 -126.9062 54.0101 -4.0573 176.8591 115.0017 -64.082 -178.8685 1.0094 0.225 -179.897 178.9703 -0.6738 -0.1294 -179.7735 -0.205 179.9217 179.9173 0.044 0.0137 -179.7459 179.6554 -0.1042 0.0862 -179.9698 179.9593 -0.0967 0.0085 -179.9354 179.768</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.903228"
                                 y3="1.031124"
                                 z3="1.632713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.610955"
                                 y3="1.898501"
                                 z3="-0.920846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.156497"
                                 y3="-0.379539"
                                 z3="-0.9600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.531241"
                                 y3="-1.590876"
                                 z3="-0.172332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.715871"
                                 y3="-1.153076"
                                 z3="0.717456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.988493"
                                 y3="0.324456"
                                 z3="0.395186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.843036"
                                 y3="0.765413"
                                 z3="-0.550991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.141857"
                                 y3="-0.32918"
                                 z3="-1.665245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.308099"
                                 y3="-0.208488"
                                 z3="-0.711358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.173957"
                                 y3="-1.29047"
                                 z3="-0.506515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.522998"
                                 y3="0.999261"
                                 z3="-0.030462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.253602"
                                 y3="-1.161981"
                                 z3="0.37331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.60095"
                                 y3="1.121278"
                                 z3="0.848767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.468139"
                                 y3="0.04159"
                                 z3="1.051304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.820635"
                                 y3="-2.403078"
                                 z3="-0.870534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.674267"
                                 y3="-1.952506"
                                 z3="0.434621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.4686"
                                 y3="-1.251265"
                                 z3="1.795781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.607643"
                                 y3="-1.777227"
                                 z3="0.545988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.981677"
                                 y3="0.512135"
                                 z3="-0.061835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.230491"
                                 y3="-1.233119"
                                 z3="-2.308795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.122191"
                                 y3="0.552869"
                                 z3="-2.356275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.819221"
                                 y3="2.000786"
                                 z3="1.464076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.014596"
                                 y3="-2.229786"
                                 z3="-1.031296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.841279"
                                 y3="1.839304"
                                 z3="-0.189043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.927979"
                                 y3="-2.002091"
                                 z3="0.529632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.766198"
                                 y3="2.05917"
                                 z3="1.377255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.308528"
                                 y3="0.139593"
                                 z3="1.735839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO2/c13-10-6-7-12(11(10)14)8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,5,4,8,9,6,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s3s6;s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2728171 0.4288498 0.4043096</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="166">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="166">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="166">1.13232 0.85949 0.94541 0.90366 1.35588 1.01878 1.08101 0.52827 0.24262 0.37446 1.13241 0.85927 0.96789 0.83839 1.21132 1.09590 1.11259 0.41032 0.23451 0.37444 1.15930 0.83096 0.83044 0.68911 1.01071 0.95973 1.08138 0.20724 0.06307 0.31110 1.17433 0.81427 0.73328 0.63048 0.91512 0.83250 0.88147 0.13760 0.09951 0.14871 1.17424 0.81423 0.72581 0.62121 0.88915 0.87026 0.92323 0.14227 0.09809 0.19935 1.17438 0.81409 0.74251 0.58503 0.93908 0.85643 0.77548 0.19529 0.06630 0.03149 1.17452 0.81409 0.79608 0.21556 0.84714 0.85664 0.80655 0.09226 0.07459 0.15452 1.17427 0.81418 0.72630 0.72964 0.79180 0.97261 0.88839 0.05258 0.27742 0.14070 1.17437 0.81399 0.75903 0.34860 0.86006 0.91189 0.82913 -0.03455 -0.19067 0.03639 1.17437 0.81404 0.75304 0.53221 0.87359 0.91706 0.83925 0.12259 0.19728 0.21208 1.17436 0.81400 0.75357 0.55122 0.88191 0.91964 0.82813 0.13748 0.16834 0.13423 1.17439 0.81413 0.75628 0.50673 0.87501 0.91831 0.82823 0.13466 0.09321 0.12612 1.17439 0.81410 0.75595 0.51584 0.86765 0.92170 0.83185 0.05446 0.12353 0.17875 1.17439 0.81415 0.75609 0.52071 0.88141 0.90156 0.83719 0.16717 -0.00399 0.19174 0.51505 0.25966 0.51283 0.24619 0.50475 0.23273 0.51555 0.24994 0.51557 0.24692 0.51127 0.26993 0.50157 0.24499 0.48400 0.16039 0.52058 0.24117 0.51344 0.20992 0.51962 0.25068 0.51901 0.24840 0.51932 0.24716</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5858 -2.9635 -0.2634</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0323</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.9562 -78.3810 -85.5315</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7804 -4.6834 5.6429</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6667 2.2419 -4.9086 -2.7804 -4.6834 5.6429</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.6946 -1.8844 -5.7452 -7.4396 -8.9946 11.3734 -19.6538 -1.0425 15.2438 0.8728</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2614.8712 -676.3127 -537.5431 -46.1063 -116.2864 -68.1007 18.1495 -11.3754 -31.1815 -515.8157 -576.4556 -192.8544 4.1897 28.5318 -39.9058</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.755437"
                                 y3="1.331602"
                                 z3="0.988969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.995608"
                                 y3="1.833073"
                                 z3="-1.288079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.11354"
                                 y3="-0.291017"
                                 z3="-0.703737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.48453"
                                 y3="-1.4466"
                                 z3="0.146415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.644338"
                                 y3="-0.890231"
                                 z3="1.024445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.245656"
                                 y3="0.240652"
                                 z3="0.169445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.062554"
                                 y3="0.710221"
                                 z3="-0.702851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.125915"
                                 y3="-0.230257"
                                 z3="-1.49156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.384423"
                                 y3="-0.236143"
                                 z3="-0.627308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.417554"
                                 y3="-1.176222"
                                 z3="-0.857621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.540901"
                                 y3="0.719146"
                                 z3="0.409868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.592446"
                                 y3="-1.162939"
                                 z3="-0.06984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.711385"
                                 y3="0.733243"
                                 z3="1.198658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.74168"
                                 y3="-0.208216"
                                 z3="0.96125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.813295"
                                 y3="-2.298662"
                                 z3="-0.482625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.617515"
                                 y3="-1.773448"
                                 z3="0.746505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.247859"
                                 y3="-0.439149"
                                 z3="1.950315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.374483"
                                 y3="-1.668683"
                                 z3="1.294704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.045238"
                                 y3="-0.135866"
                                 z3="-0.505955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.154446"
                                 y3="-1.076713"
                                 z3="-2.206145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.058697"
                                 y3="0.707053"
                                 z3="-2.07733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.679057"
                                 y3="2.162565"
                                 z3="0.445094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.305125"
                                 y3="-1.920319"
                                 z3="-1.656551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.746262"
                                 y3="1.452732"
                                 z3="0.591441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.385499"
                                 y3="-1.895145"
                                 z3="-0.258896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.823817"
                                 y3="1.478118"
                                 z3="1.994521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.650462"
                                 y3="-0.195999"
                                 z3="1.57327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO2/c13-10-6-7-12(11(10)14)8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,5,4,8,9,6,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s3s6;s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.921201 0.000000 3.532388 2.373027 0.000000 3.685827 3.615968 1.481812 0.000000 2.484420 3.631115 2.385166 1.557446 0.000000 1.456595 2.494553 2.364538 2.439040 1.539970 0.000000 2.472695 1.267978 1.379531 2.388983 2.425587 1.543090 0.000000 4.863879 2.966411 1.469900 2.599228 3.800020 3.787900 2.509175 0.000000 5.611447 4.017821 2.499734 3.208543 4.403071 4.722265 3.575327 1.526698 0.000000 6.914108 5.358838 3.643610 4.038249 5.408023 5.927423 4.863537 2.558972 1.415681 0.000000 5.362989 4.078082 3.050672 3.730026 4.525928 4.816419 3.771354 2.553229 1.418730 2.442840 0.000000 7.831678 6.456511 4.827874 5.089491 6.337926 6.984767 5.990697 3.861090 2.458676 1.414618 2.825101 0.000000 6.497829 5.435924 4.392979 4.844031 5.599088 6.065333 5.138751 3.853603 2.456561 2.821466 1.411532 2.445580 0.000000 7.653664 6.491750 5.133439 5.432387 6.422645 7.046368 6.107527 4.369270 2.842703 2.449212 2.451010 1.413122 1.415703 0.000000 4.372221 4.213457 2.137566 1.108958 2.223864 2.987469 3.027211 3.009449 3.807928 4.393242 4.599384 5.539160 5.700165 6.108395 0.000000 4.421162 4.364133 2.132333 1.103926 2.228303 3.361060 3.218288 2.818343 2.873747 3.484471 3.314378 4.331617 4.191600 4.636663 1.793460 0.000000 2.516454 3.964065 2.890089 2.202653 1.103587 2.151564 2.897357 4.186280 4.458567 5.494893 4.250803 6.222062 5.151076 6.075043 3.092867 2.426424 0.000000 3.039788 4.564466 3.317166 2.222568 1.100971 2.219992 3.372027 4.699481 5.328554 6.198605 5.535852 7.117292 6.543413 7.272133 2.448076 2.812893 1.791887 0.000000 2.114768 2.947782 2.942456 2.949718 2.207649 1.112323 2.164641 4.287056 5.431943 6.555432 5.724921 7.718762 7.022322 7.924268 3.108022 3.999952 3.058728 2.458010 0.000000 5.594275 3.732618 2.117153 2.890951 4.278397 4.351962 3.219956 1.108122 2.170744 2.636300 3.462787 4.048590 4.626723 4.863634 2.887158 3.130416 4.842903 5.005967 4.627438 0.000000 4.933545 2.472046 2.063260 3.459020 4.413471 4.022969 2.527629 1.107337 2.179388 3.255552 2.895380 4.473730 4.215393 4.861589 3.883525 3.818925 4.780785 5.366699 4.474597 1.790973 0.000000 0.996059 2.438535 3.731187 4.234528 3.275036 1.989364 2.457674 4.894287 5.704619 7.072003 5.415963 8.012421 6.591553 7.807327 4.923848 4.995607 3.329105 3.936123 2.514234 5.676067 4.738349 0.000000 7.369136 5.720142 3.905092 4.223338 5.722412 6.230187 5.187090 2.762695 2.177953 1.097547 3.438153 2.179099 3.919012 3.442074 4.299143 3.786564 5.994414 6.405557 6.695913 2.374688 3.482323 7.543029 0.000000 4.520840 3.345909 2.859547 3.685188 4.144049 4.193165 3.180560 2.748850 2.178278 3.435752 1.096616 3.921707 2.179010 3.445001 4.666680 3.506019 3.793483 5.217121 5.165888 3.817699 2.855017 4.484276 4.342924 0.000000 8.845558 7.461726 5.745479 5.901077 7.216330 7.935971 6.968673 4.736598 3.448836 2.179020 3.920905 1.095810 3.440282 2.179217 6.215941 5.104487 7.141566 7.917213 8.615882 4.728998 5.366502 9.055256 2.506398 5.017508 0.000000 6.657265 5.841944 5.090502 5.525516 6.037454 6.457611 5.634013 4.727577 3.447396 3.917306 2.175555 3.439122 1.095846 2.180331 6.473263 4.896222 5.422155 6.986489 7.486070 5.594489 4.982008 6.719863 5.014852 2.507092 4.346912 0.000000 8.563533 7.514965 6.198185 6.421686 7.348283 8.031816 7.146086 5.464968 3.938422 3.443246 3.443888 2.180409 2.182623 1.095720 7.101271 5.560887 6.912894 8.163708 8.941028 5.939175 5.935207 8.730205 4.348060 4.350296 2.512794 2.513315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4974277 0.3572083 0.3531078</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= 164 165 165 165 165 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6105 NPrTT= 31209 LenC2= 5680 LenP2D= 19442.</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= 166 RedAO= T EigKep= 9.93D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27.</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">-631.088530625066</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.059684472250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028846152816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.263680193002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203995720752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.223414506438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040265686564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.332422537167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109008030729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.349618205276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017195668109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350004253792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000386048517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350068917219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064663426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350074544610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005627392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350115471673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040927062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350115937556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000465884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350115850501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000087055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350116014243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350116033144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350116033466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350116033570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350116033584</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">-631.350116034</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">6.287540112028e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.227216037283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.089829376810e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   939524096 MDV=   843350242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   843350242 LenY=   843322245</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=  13861 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">-2.30466038e-01 -1.16594925e+00 -1.03621642e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001535703 0.015044009 0.023345036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013124354 0.072713429 -0.017379006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116856 -0.005531534 0.015603004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004718427 -0.003225333 -0.009800823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007133115 -0.006219164 0.004153546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001829179 -0.009152524 -0.005881679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015689474 -0.073182165 0.005874107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006794708 0.005321257 -0.015972765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006597010 -0.003485669 -0.009071171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668504 -0.003932227 -0.001201486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005441241 0.009259770 0.000297360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006946592 -0.008620907 0.002149128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000829179 0.008730398 0.004967014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008226040 0.000705989 0.006556686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001367992 0.000756364 0.001103601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587180 0.002136513 -0.002611750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349365 0.003986435 -0.005511921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000189271 -0.000633566 -0.001904262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001887987 -0.002124528 -0.005448148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000556635 0.002527844 0.004079190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002895463 -0.005798506 0.006758252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000086104 0.004349143 -0.001343087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523948 -0.004964598 -0.003851060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000811466 0.000937405 -0.001095207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313024 -0.003795157 0.000939941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000849404 0.003887027 0.002119259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004096907 0.000310293 0.003126242</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073182165</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013192521</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">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">-631.362251411695</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362293851502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042439807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362293328759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000522743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362419103991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125775232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362419416516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000312525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362418351272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001065244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362419780732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001429460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362419812035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362419812355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362419812375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362419812396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-631.362419812</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.282670527078e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.190886235716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.071789442265e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   939524096 MDV=   843350242</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   843350242 LenY=   843322245</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=  13861 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">
                  <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>
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                     <array dataType="xsd:string" dictRef="x:label" size="166">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.282670527078D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2044.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T05:22:47.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.441897 -0.237053 -0.143034 -0.367276 -0.457851 -0.180085 0.168038 -0.567891 0.491764 -0.435507 -0.362875 -0.227073 -0.238215 -0.240421 0.225297 0.240981 0.262511 0.234514 0.237509 0.218807 0.253443 0.355613 0.238244 0.276647 0.229698 0.232592 0.233521</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="166">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="166">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="166">1.13236 0.85946 0.94623 0.91538 1.31875 0.97194 1.14722 0.50919 0.22025 0.42739 1.13252 0.85919 0.97230 0.85846 1.25104 1.04319 1.08246 0.44252 0.26612 0.36630 1.15922 0.83105 0.82446 0.68238 0.99952 0.99419 1.08104 0.15948 0.11244 0.30065 1.17433 0.81428 0.73304 0.63741 0.92014 0.84212 0.86897 0.13839 0.09600 0.14561 1.17427 0.81423 0.72732 0.62521 0.87675 0.89594 0.90121 0.13865 0.15939 0.14331 1.17439 0.81409 0.73821 0.57352 0.90499 0.80948 0.85055 0.16458 0.02066 0.10764 1.17455 0.81414 0.79275 0.22793 0.85640 0.83494 0.79870 0.10809 0.08093 0.14694 1.17426 0.81417 0.72744 0.71303 0.79786 0.98277 0.88030 0.04837 0.25821 0.13975 1.17441 0.81401 0.75712 0.38183 0.87504 0.85836 0.84733 -0.09460 -0.07749 -0.03055 1.17440 0.81406 0.75185 0.55407 0.88941 0.86091 0.86068 0.10474 0.21078 0.22327 1.17439 0.81403 0.75207 0.55864 0.90340 0.86003 0.84928 0.14921 0.19246 0.11225 1.17442 0.81416 0.75606 0.52064 0.89597 0.86101 0.84563 0.12168 0.14878 0.07827 1.17442 0.81414 0.75608 0.52451 0.88288 0.86005 0.85960 0.01141 0.15545 0.18611 1.17443 0.81417 0.75577 0.53487 0.90105 0.84687 0.85310 0.14131 0.08052 0.13911 0.51433 0.25647 0.51353 0.23763 0.50841 0.23767 0.51353 0.24975 0.51286 0.25841 0.51327 0.26266 0.50351 0.23133 0.47660 0.16244 0.51605 0.25261 0.51409 0.23271 0.51590 0.25623 0.51564 0.25469 0.51561 0.25336</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.448164 -0.274111 -0.144425 -0.370290 -0.456270 -0.158111 0.164636 -0.536162 0.494536 -0.444155 -0.365756 -0.216614 -0.224654 -0.241180 0.229203 0.248842 0.253919 0.236718 0.228729 0.224075 0.265165 0.360965 0.231335 0.253204 0.227868 0.229663 0.231032</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">-7.72102240e-01 -1.51211847e+00 1.88639074e-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">-1.9625 -3.8434 0.0479</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3157</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.4356 -82.1133 -84.0634</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6373 -4.5691 5.9012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2315 1.0908 -0.8593 -5.6373 -4.5691 5.9012</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-66.5436 1.9678 9.9023 -7.8308 -27.8225 -1.0832 -25.3937 -7.0504 10.8338 -8.2429</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3236.3715 -590.6253 -521.8227 -174.5897 -145.6095 -175.2849 24.4600 17.2749 3.0762 -599.2333 -666.6331 -193.7649 1.8804 33.3231 -101.4528</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">-631.3624198</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.436E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.446E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.1720815,0.8109672,-0.6388857,-4.1911795,-3.3970383,4.3873931</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7721022 -1.5121185 0.0188639</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.75543678"
                        y3="1.33160218"
                        z3="0.98896867">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000021353 0.000021121 0.000012485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003576 -0.000029094 -0.000001482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000022934 0.000020798 -0.000014649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009073 -0.000008047 -0.000012834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004860 -0.000000952 0.000001416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012222 -0.000043669 -0.000056344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010072 0.000037794 0.000041354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009495 -0.000005050 -0.000011862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028512 -0.000012641 0.000021271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006050 -0.000001976 -0.000009146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010656 -0.000002956 0.000000899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003931 -0.000003817 0.000004053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006532 -0.000007576 0.000003015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000503 -0.000000391 -0.000007523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001187 0.000002623 0.000005605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001122 0.000003413 0.000007490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001084 -0.000002562 0.000003494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003265 0.000000546 0.000001632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006164 0.000011035 0.000024913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010012 0.000002193 0.000008987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014954 0.000002887 -0.000017742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012630 0.000029698 -0.000002610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001249 0.000002217 0.000003522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006177 -0.000001899 -0.000006292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000693 -0.000002058 0.000001828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002886 -0.000005242 -0.000001528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002039 -0.000006392 0.000000051</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.99560841"
                        y3="1.8330726"
                        z3="-1.28807855"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.11353979"
                        y3="-0.29101652"
                        z3="-0.70373693"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.48453046"
                        y3="-1.44659994"
                        z3="0.14641506"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.64433806"
                        y3="-0.89023114"
                        z3="1.0244452"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.24565642"
                        y3="0.24065201"
                        z3="0.16944457"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.06255401"
                        y3="0.71022113"
                        z3="-0.70285131"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12591521"
                        y3="-0.2302571"
                        z3="-1.49156016"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38442299"
                        y3="-0.23614292"
                        z3="-0.62730844"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.41755394"
                        y3="-1.17622173"
                        z3="-0.85762063"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.54090079"
                        y3="0.71914578"
                        z3="0.40986767"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.59244561"
                        y3="-1.16293874"
                        z3="-0.06984008"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.71138475"
                        y3="0.73324287"
                        z3="1.19865795"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.7416799"
                        y3="-0.20821572"
                        z3="0.96125044"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.81329509"
                        y3="-2.29866183"
                        z3="-0.48262481"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.61751485"
                        y3="-1.77344751"
                        z3="0.74650467"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.24785882"
                        y3="-0.43914941"
                        z3="1.95031471"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.37448262"
                        y3="-1.6686829"
                        z3="1.29470372"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.04523826"
                        y3="-0.13586613"
                        z3="-0.50595491"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.15444564"
                        y3="-1.07671349"
                        z3="-2.20614505"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.05869729"
                        y3="0.70705313"
                        z3="-2.07733048"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.67905687"
                        y3="2.16256543"
                        z3="0.44509385"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.30512478"
                        y3="-1.92031858"
                        z3="-1.65655087"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.74626237"
                        y3="1.45273177"
                        z3="0.59144097"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.38549853"
                        y3="-1.89514476"
                        z3="-0.25889554"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.82381703"
                        y3="1.47811845"
                        z3="1.99452114"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.6504616"
                        y3="-0.19599891"
                        z3="1.57327013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO2/c13-10-6-7-12(11(10)14)8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,5,4,8,9,6,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s3s6;s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s8;s8;s1;s10;s11;s12;s13;s14;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219255</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.75544"
                        y3="1.3316"
                        z3="0.98897"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.99561"
                        y3="1.83307"
                        z3="-1.28808"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.11354"
                        y3="-0.29102"
                        z3="-0.70374"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.48453"
                        y3="-1.4466"
                        z3="0.14642"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.64434"
                        y3="-0.89023"
                        z3="1.02445"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.24566"
                        y3="0.24065"
                        z3="0.16945"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.06255"
                        y3="0.71022"
                        z3="-0.70285"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12592"
                        y3="-0.23026"
                        z3="-1.49156"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38442"
                        y3="-0.23614"
                        z3="-0.62731"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.41755"
                        y3="-1.17622"
                        z3="-0.85762"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.5409"
                        y3="0.71915"
                        z3="0.40987"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.59245"
                        y3="-1.16294"
                        z3="-0.06984"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.71139"
                        y3="0.73324"
                        z3="1.19866"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.74168"
                        y3="-0.20822"
                        z3="0.96125"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.8133"
                        y3="-2.29866"
                        z3="-0.48263"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.61752"
                        y3="-1.77345"
                        z3="0.74651"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.24786"
                        y3="-0.43915"
                        z3="1.95032"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.37448"
                        y3="-1.66868"
                        z3="1.2947"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.04524"
                        y3="-0.13587"
                        z3="-0.50596"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.15445"
                        y3="-1.07671"
                        z3="-2.20615"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.0587"
                        y3="0.70705"
                        z3="-2.07733"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.67906"
                        y3="2.16256"
                        z3="0.44509"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.30513"
                        y3="-1.92032"
                        z3="-1.65655"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.74626"
                        y3="1.45273"
                        z3="0.59144"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.3855"
                        y3="-1.89515"
                        z3="-0.2589"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.82382"
                        y3="1.47812"
                        z3="1.99452"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.65046"
                        y3="-0.1960"
                        z3="1.57327"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C11H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</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/C11H13NO2/c13-10-6-7-12(11(10)14)8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,5,4,8,9,6,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s3s6;s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s8;s8;s1;s10;s11;s12;s13;s14;/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-18571.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=000219255-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219255</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 14 12 12 12 12 12 12 12 12 12 12 12 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="27">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 2 0 0 0 0 0 0 0 0 0 0 0 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="27">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">0.000348 0.000065 0.078361 0.033194</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">-1.130784e-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">859.4672822441</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.755437"
                                 y3="1.331602"
                                 z3="0.988969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.995608"
                                 y3="1.833073"
                                 z3="-1.288079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.11354"
                                 y3="-0.291017"
                                 z3="-0.703737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.48453"
                                 y3="-1.4466"
                                 z3="0.146415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.644338"
                                 y3="-0.890231"
                                 z3="1.024445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.245656"
                                 y3="0.240652"
                                 z3="0.169445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.062554"
                                 y3="0.710221"
                                 z3="-0.702851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.125915"
                                 y3="-0.230257"
                                 z3="-1.49156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.384423"
                                 y3="-0.236143"
                                 z3="-0.627308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.417554"
                                 y3="-1.176222"
                                 z3="-0.857621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.540901"
                                 y3="0.719146"
                                 z3="0.409868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.592446"
                                 y3="-1.162939"
                                 z3="-0.06984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.711385"
                                 y3="0.733243"
                                 z3="1.198658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.74168"
                                 y3="-0.208216"
                                 z3="0.96125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.813295"
                                 y3="-2.298662"
                                 z3="-0.482625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.617515"
                                 y3="-1.773448"
                                 z3="0.746505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.247859"
                                 y3="-0.439149"
                                 z3="1.950315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.374483"
                                 y3="-1.668683"
                                 z3="1.294704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.045238"
                                 y3="-0.135866"
                                 z3="-0.505955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.154446"
                                 y3="-1.076713"
                                 z3="-2.206145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.058697"
                                 y3="0.707053"
                                 z3="-2.07733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.679057"
                                 y3="2.162565"
                                 z3="0.445094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.305125"
                                 y3="-1.920319"
                                 z3="-1.656551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.746262"
                                 y3="1.452732"
                                 z3="0.591441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.385499"
                                 y3="-1.895145"
                                 z3="-0.258896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.823817"
                                 y3="1.478118"
                                 z3="1.994521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.650462"
                                 y3="-0.195999"
                                 z3="1.57327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO2/c13-10-6-7-12(11(10)14)8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,5,4,8,9,6,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s3s6;s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.921202 0.000000 3.532388 2.373027 0.000000 3.685827 3.615969 1.481811 0.000000 2.484420 3.631116 2.385165 1.557446 0.000000 1.456595 2.494554 2.364537 2.439040 1.539969 0.000000 2.472695 1.267979 1.379531 2.388983 2.425587 1.543090 0.000000 4.863879 2.966411 1.469900 2.599228 3.800020 3.787900 2.509175 0.000000 5.611447 4.017821 2.499734 3.208542 4.403071 4.722264 3.575327 1.526699 0.000000 6.914108 5.358838 3.643610 4.038249 5.408023 5.927423 4.863537 2.558972 1.415681 0.000000 5.362990 4.078082 3.050672 3.730026 4.525928 4.816419 3.771354 2.553229 1.418731 2.442840 0.000000 7.831679 6.456512 4.827875 5.089491 6.337926 6.984767 5.990697 3.861091 2.458676 1.414619 2.825102 0.000000 6.497830 5.435924 4.392979 4.844031 5.599088 6.065333 5.138751 3.853604 2.456560 2.821467 1.411532 2.445580 0.000000 7.653664 6.491750 5.133439 5.432386 6.422645 7.046368 6.107527 4.369270 2.842702 2.449212 2.451010 1.413122 1.415703 0.000000 4.372222 4.213458 2.137565 1.108958 2.223864 2.987469 3.027211 3.009449 3.807928 4.393242 4.599385 5.539160 5.700166 6.108395 0.000000 4.421163 4.364134 2.132333 1.103926 2.228303 3.361060 3.218289 2.818344 2.873747 3.484472 3.314379 4.331618 4.191601 4.636663 1.793460 0.000000 2.516453 3.964066 2.890089 2.202654 1.103588 2.151564 2.897357 4.186280 4.458568 5.494894 4.250803 6.222062 5.151077 6.075044 3.092868 2.426424 0.000000 3.039788 4.564467 3.317166 2.222569 1.100972 2.219992 3.372027 4.699481 5.328554 6.198606 5.535852 7.117293 6.543414 7.272134 2.448077 2.812894 1.791888 0.000000 2.114768 2.947783 2.942455 2.949718 2.207648 1.112323 2.164640 4.287055 5.431943 6.555432 5.724922 7.718762 7.022322 7.924268 3.108022 3.999952 3.058728 2.458010 0.000000 5.594276 3.732617 2.117153 2.890951 4.278397 4.351962 3.219956 1.108122 2.170744 2.636300 3.462787 4.048590 4.626723 4.863633 2.887159 3.130416 4.842904 5.005968 4.627438 0.000000 4.933545 2.472045 2.063260 3.459019 4.413471 4.022969 2.527629 1.107337 2.179388 3.255552 2.895381 4.473731 4.215393 4.861589 3.883524 3.818926 4.780785 5.366699 4.474597 1.790972 0.000000 0.996059 2.438535 3.731187 4.234528 3.275035 1.989364 2.457674 4.894286 5.704619 7.072003 5.415964 8.012421 6.591553 7.807327 4.923848 4.995607 3.329104 3.936123 2.514233 5.676067 4.738348 0.000000 7.369137 5.720142 3.905093 4.223338 5.722413 6.230187 5.187090 2.762696 2.177954 1.097547 3.438154 2.179099 3.919012 3.442073 4.299143 3.786565 5.994415 6.405558 6.695913 2.374688 3.482324 7.543029 0.000000 4.520840 3.345909 2.859547 3.685188 4.144048 4.193164 3.180560 2.748850 2.178279 3.435753 1.096617 3.921708 2.179010 3.445002 4.666680 3.506019 3.793483 5.217121 5.165888 3.817699 2.855017 4.484276 4.342925 0.000000 8.845558 7.461726 5.745480 5.901077 7.216330 7.935971 6.968674 4.736599 3.448836 2.179020 3.920906 1.095811 3.440283 2.179217 6.215941 5.104487 7.141567 7.917214 8.615882 4.728998 5.366503 9.055257 2.506398 5.017509 0.000000 6.657266 5.841944 5.090502 5.525516 6.037453 6.457610 5.634013 4.727577 3.447395 3.917306 2.175554 3.439122 1.095846 2.180331 6.473262 4.896222 5.422155 6.986489 7.486070 5.594488 4.982008 6.719863 5.014852 2.507092 4.346912 0.000000 8.563534 7.514965 6.198186 6.421686 7.348284 8.031816 7.146086 5.464969 3.938422 3.443246 3.443888 2.180409 2.182623 1.095720 7.101271 5.560887 6.912895 8.163709 8.941029 5.939175 5.935208 8.730206 4.348060 4.350297 2.512794 2.513315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13NO2</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="-3.728472"
                                 y3="1.20125"
                                 z3="-0.560945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.094601"
                                 y3="0.72751"
                                 z3="1.81381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.889088"
                                 y3="-0.694523"
                                 z3="0.345539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.06744"
                                 y3="-1.312872"
                                 z3="-0.989226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.288301"
                                 y3="-0.547677"
                                 z3="-1.580506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.066856"
                                 y3="-0.077113"
                                 z3="-0.337958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.980813"
                                 y3="0.044723"
                                 z3="0.751442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.316579"
                                 y3="-0.87474"
                                 z3="1.166816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.571408"
                                 y3="-0.290492"
                                 z3="0.522714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.73404"
                                 y3="-1.080239"
                                 z3="0.35319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.591588"
                                 y3="1.064364"
                                 z3="0.102293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.902377"
                                 y3="-0.528128"
                                 z3="-0.222406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.755456"
                                 y3="1.617112"
                                 z3="-0.474164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.915412"
                                 y3="0.822299"
                                 z3="-0.638448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.268768"
                                 y3="-2.398667"
                                 z3="-0.887717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.153221"
                                 y3="-1.185305"
                                 z3="-1.594687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.954748"
                                 y3="0.34955"
                                 z3="-2.129717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.886595"
                                 y3="-1.175534"
                                 z3="-2.258724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.80711"
                                 y3="-0.837561"
                                 z3="-0.004786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.46636"
                                 y3="-1.952514"
                                 z3="1.376342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.098786"
                                 y3="-0.368723"
                                 z3="2.127393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.787512"
                                 y3="1.655035"
                                 z3="0.323774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.727773"
                                 y3="-2.129922"
                                 z3="0.673714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.695778"
                                 y3="1.683032"
                                 z3="0.233977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.796317"
                                 y3="-1.149524"
                                 z3="-0.347057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.76157"
                                 y3="2.665943"
                                 z3="-0.791645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.818857"
                                 y3="1.252351"
                                 z3="-1.085041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">178.12319999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13NO2/c13-10-6-7-12(11(10)14)8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,5,4,8,9,6,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s3s6;s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4974275 0.3572083 0.3531078</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= 6105 NPrTT= 31209 LenC2= 5680 LenP2D= 19442.</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= 166 RedAO= T EigKep= 9.93D-04 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27.</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">-631.106424691527</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.024050647811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.082374043716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.269483061984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245432414173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.243551855129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025931206855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.321365684828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077813829700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.361710562486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040344877658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362127662836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000417100350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362304963628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177300792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362322933114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017969486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362326429314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003496200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362355571276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029141963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362355733833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362355694247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362355809979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362355823852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362355824225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362355824278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.362355824288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-631.362355824</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.282673225881e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.190886326816e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.071789366159e+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=98502779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103540 IEndB=      103540 NGot=   939524096 MDV=   843349966</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   843349966 LenY=   843321969</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=  13861 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523656 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=98407248.</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= 13861 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 2.31D+02 6.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 5.21D+01 1.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 1.86D-01 5.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 5.29D-05 6.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 8.58D-09 8.97D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 8.06D-13 7.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 4.02D-16 2.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 380 with 84 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 123.88 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">157.909 -8.946 119.367 -13.922 -3.278 94.351</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">254.544 -30.937 241.218 -42.222 -3.991 168.543</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">PT1278.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T05:28:20.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.75811 -18.74338 -14.04339 -9.99825 -9.96144 -9.94975 -9.94675 -9.92437 -9.91480 -9.91450 -9.91365 -9.91336 -9.91263 -9.91110 -0.95972 -0.92361 -0.87832 -0.78601 -0.73833 -0.69260 -0.68155 -0.65479 -0.63049 -0.56008 -0.55202 -0.54067 -0.50319 -0.47595 -0.45913 -0.45534 -0.44066 -0.42262 -0.41214 -0.40060 -0.38258 -0.38088 -0.37439 -0.35839 -0.34984 -0.34631 -0.34115 -0.32482 -0.31615 -0.31138 -0.30559 -0.28267 -0.23439 -0.23281 -0.22791 -0.21490 -0.20755</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.04881 -0.04605 -0.02903 0.05416 0.06969 0.08199 0.08560 0.08837 0.09158 0.11579 0.12252 0.12464 0.12800 0.13249 0.13742 0.14380 0.14609 0.15207 0.16757 0.17258 0.18772 0.20086 0.20868 0.21286 0.22013 0.23307 0.24891 0.25659 0.26631 0.26816 0.27503 0.28478 0.29882 0.30865 0.30962 0.32681 0.33603 0.34485 0.35125 0.35566 0.36040 0.37107 0.37610 0.38748 0.39596 0.40170 0.40841 0.41181 0.42211 0.42834 0.43401 0.44898 0.46718 0.48122 0.49070 0.49874 0.51777 0.52437 0.56362 0.59565 0.61122 0.61744 0.62512 0.65093 0.67318 0.69068 0.69906 0.71296 0.75938 0.77674 0.79699 0.80629 0.84384 0.86658 0.87443 0.89625 0.90915 0.92566 0.94930 0.95298 0.96421 0.99109 1.00743 1.02041 1.03008 1.06322 1.07778 1.09070 1.09993 1.14367 1.15176 1.18065 1.21996 1.26448 1.28804 1.34917 1.35459 1.45748 1.49162 1.68397 1.72108 22.29949 22.39394 22.51841 22.52849 22.54888 22.57860 22.61061 22.63862 22.65213 22.67450 22.76874 31.49120 41.51275 41.55466</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.448202 -0.274131 -0.144304 -0.370322 -0.456344 -0.157853 0.164569 -0.536228 0.494392 -0.444114 -0.365651 -0.216606 -0.224667 -0.241151 0.229201 0.248845 0.253903 0.236719 0.228636 0.224087 0.265211 0.360952 0.231286 0.253195 0.227875 0.229669 0.231033</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.087250 -0.274131 -0.144304 0.107725 0.034278 0.070783 0.164569 -0.046930 0.494392 -0.212828 -0.112456 0.011268 0.005002 -0.010118</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">9.95914774e-01 -1.19086275e+00 -6.87834989e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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               <property>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">178.12319999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13NO2/c13-10-6-7-12(11(10)14)8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,5,4,8,9,6,7,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,14.1/rA:27OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s2s3s6;s3;s8;s9;s9;s10;s11;s12s13;s4;s4;s5;s5;s6;s8;s8;s1;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
