<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270963</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.08326"
                        y3="-2.2989"
                        z3="1.39961"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.08347"
                        y3="0.82961"
                        z3="-1.67726"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.05925"
                        y3="-0.51569"
                        z3="0.16889"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.06581"
                        y3="-1.84338"
                        z3="0.03426"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.34314"
                        y3="-1.59064"
                        z3="-0.54911"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.95818"
                        y3="-0.62446"
                        z3="0.1066"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8143"
                        y3="-0.45861"
                        z3="1.20507"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.96769"
                        y3="0.31662"
                        z3="-0.93256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.67659"
                        y3="0.6393"
                        z3="1.26098"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.83485"
                        y3="1.41086"
                        z3="-0.87301"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69112"
                        y3="1.57374"
                        z3="0.22072"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.27731"
                        y3="0.71406"
                        z3="-0.47753"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.82761"
                        y3="1.80417"
                        z3="0.39564"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.5786"
                        y3="-2.64881"
                        z3="-0.54535"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.27521"
                        y3="-1.33808"
                        z3="-1.63781"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.95293"
                        y3="-2.51968"
                        z3="-0.4805"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.9769"
                        y3="-0.56219"
                        z3="1.18434"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.79455"
                        y3="-1.18919"
                        z3="2.01692"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.2879"
                        y3="0.21649"
                        z3="-1.78309"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.33862"
                        y3="0.76485"
                        z3="2.11578"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.83816"
                        y3="2.13981"
                        z3="-1.6824"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.52463"
                        y3="-3.16932"
                        z3="1.42024"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.36597"
                        y3="2.42631"
                        z3="0.26244"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.15137"
                        y3="2.6556"
                        z3="-0.22552"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.07037"
                        y3="2.18686"
                        z3="1.09389"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.69748"
                        y3="1.48218"
                        z3="0.98245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C10H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</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/C10H13NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6,10-11,13H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,10,7,8,5,12,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s7;s8;s9s10;s2s3;s12;s4;s5;s5;s3;s7;s8;s9;s10;s1;s11;s13;s13;s13;/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-5299.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=000270963.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270963</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 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="26">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 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="26">0 0 2 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="26">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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">4 22 12 5 12 17 5 6 14 15 16 7 8 9 18 10 19 11 20 11 21 23 13 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.447 0.9761 1.2208 1.4778 1.4063 1.0198 1.5457 1.5124 1.117 1.1197 1.1134 1.4025 1.402 1.3972 1.0924 1.3975 1.0934 1.3984 1.0885 1.3986 1.0893 1.0881 1.5012 1.1025 1.0988 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">4 5 5 12 1 1 1 5 5 6 3 3 3 4 4 15 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 3 12 12 12 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">22 12 17 17 5 6 14 6 14 14 4 15 16 15 16 16 7 8 8 9 18 18 10 19 19 11 20 20 11 21 21 10 23 23 3 13 13 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">110.3178 119.2021 114.2969 120.6687 108.2805 105.6261 108.0537 115.0941 109.9093 109.5786 112.1646 109.7393 108.1569 110.3981 109.848 106.3416 119.5344 120.6328 119.8017 120.066 119.4693 120.4629 119.8824 120.7221 119.3834 120.1152 119.8318 120.0529 120.2942 119.6188 120.0866 119.8391 120.0985 120.0624 120.656 124.1317 115.1176 109.9213 111.7093 112.859 106.9432 107.1587 107.9741</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">22 22 22 12 12 12 17 17 17 5 5 17 17 1 1 1 6 6 6 14 14 14 1 1 5 5 14 14 4 4 8 8 4 4 7 7 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">4 4 4 5 5 5 5 5 5 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">5 6 14 4 15 16 4 15 16 2 13 2 13 3 15 16 3 15 16 3 15 16 7 8 7 8 7 8 9 18 9 18 10 19 10 19 11 20 11 20 11 21 11 21 10 23 10 23 9 23 9 23 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-65.6402 170.5676 53.3644 -109.7911 13.3034 128.9151 43.5198 166.6143 -77.774 -12.0556 171.3396 -163.6354 19.7599 -63.111 174.1664 57.206 54.7897 -67.9329 175.1067 179.0642 56.3416 -60.6188 -22.9345 159.0993 -142.317 39.7168 93.2349 -84.7313 -177.7936 2.6887 0.1897 -179.328 177.5986 -3.6776 -0.3622 178.3616 0.1686 -179.9344 179.6815 -0.4215 0.1779 179.9561 -178.5631 1.2151 -0.3536 179.7266 179.7497 -0.1701 0.1802 -179.8999 -179.5969 0.3229 -7.6319 110.9181 -127.1914 168.8394 -72.6106 49.2799</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 27807 LenC2= 5193 LenP2D= 17948.</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= 156 RedAO= T EigKep= 9.21D-04 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 17 out of a maximum of 137</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="72">0.00053 0.00181 0.00664 0.00683 0.00925 0.01014 0.01529 0.01934 0.02076 0.02097 0.02109 0.02110 0.02116 0.02117 0.02126 0.02240 0.03721 0.04696 0.05009 0.05304 0.05844 0.06686 0.07205 0.08535 0.09387 0.13179 0.15300 0.15862 0.15972 0.15997 0.16000 0.16004 0.16059 0.16208 0.16311 0.16623 0.19062 0.20989 0.21770 0.22001 0.22194 0.23308 0.23704 0.24212 0.25747 0.27242 0.29403 0.31725 0.31842 0.31941 0.32228 0.33007 0.33568 0.33685 0.34009 0.34561 0.34730 0.34915 0.35009 0.35129 0.35161 0.37257 0.41708 0.41932 0.44067 0.45236 0.45649 0.45770 0.46068 0.50831 0.52229 0.85398</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.12612291D-09.</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">0.00072498 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000060 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">2.81465 1.87274 2.40320 2.76477 2.61822 1.93155 2.91839 2.88691 2.10450 2.08566 2.09794 2.67921 2.68019 2.66892 2.06718 2.67086 2.07006 2.67258 2.07124 2.67122 2.07059 2.07102 2.88109 2.08494 2.08617 2.08540 1.89602 2.13316 2.03687 2.10342 1.89684 1.87206 1.89816 2.01349 1.87677 1.90415 1.94744 1.86930 1.92595 1.95983 1.88895 1.87114 2.08359 2.12065 2.07762 2.10422 2.07244 2.10633 2.09998 2.10648 2.07657 2.09804 2.08992 2.09522 2.10153 2.08508 2.09656 2.08493 2.09970 2.09854 2.13057 2.13426 2.01834 1.90358 1.90159 1.98067 1.87214 1.90335 1.89947 -1.28249 2.81290 0.75578 -2.19532 -0.04400 1.98714 0.79743 2.94875 -1.30330 -0.05395 3.08519 -3.04115 0.09798 -1.04526 3.13898 1.07703 1.05717 -1.04178 -3.10372 -3.09718 1.08706 -0.97489 -0.56224 2.63529 -2.67813 0.51940 1.49099 -1.59467 -3.08231 0.08022 0.00474 -3.11591 3.07711 -0.08329 -0.00874 3.11405 0.00376 -3.13799 3.12400 -0.01775 0.00429 3.13800 -3.11882 0.01489 -0.00825 3.13882 3.13350 -0.00261 0.00425 3.14037 -3.12941 0.00671 -0.95322 1.08517 -3.07882 2.19084 -2.05396 0.06523</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">-0.00001 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 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">-0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00008 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00005 -0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00005 0.00003 -0.00004 0.00005 -0.00009 0.00001 -0.00047 -0.00046 -0.00040 0.00002 0.00005 0.00003 -0.00010 -0.00007 -0.00008 0.00007 0.00024 0.00020 0.00037 0.00036 0.00035 0.00034 0.00035 0.00034 0.00032 0.00032 0.00031 0.00029 -0.00037 -0.00036 -0.00035 -0.00035 -0.00038 -0.00037 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00174 -0.00164 -0.00162 -0.00191 -0.00181 -0.00180</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">-0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00003 0.00007 -0.00004 -0.00002 0.00008 0.00003 -0.00002 -0.00006 0.00000 -0.00001 0.00004 -0.00001 -0.00008 -0.00001 0.00007 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00003 -0.00010 0.00003 0.00000 0.00010 -0.00009 -0.00010 -0.00016 -0.00019 -0.00027 -0.00017 -0.00025 -0.00033 -0.00023 0.00000 0.00001 0.00005 0.00007 0.00003 0.00003 0.00000 0.00010 0.00010 0.00007 0.00004 0.00005 0.00002 0.00019 0.00019 0.00018 0.00017 0.00027 0.00027 -0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00004 0.00002 -0.00005 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00002 -0.00006 -0.00002 -0.00006 0.00000 0.00004 0.00000 0.00004 -0.00034 -0.00032 -0.00023 -0.00036 -0.00034 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">-0.00005 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00002 -0.00005 0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00007 0.00005 -0.00002 -0.00001 -0.00005 -0.00005 0.00005 -0.00002 -0.00004 0.00000 0.00006 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00006 -0.00014 0.00008 -0.00009 0.00012 -0.00056 -0.00056 -0.00056 -0.00017 -0.00023 -0.00013 -0.00035 -0.00040 -0.00031 0.00006 0.00025 0.00025 0.00044 0.00039 0.00039 0.00034 0.00044 0.00044 0.00039 0.00036 0.00036 0.00031 -0.00017 -0.00018 -0.00017 -0.00017 -0.00011 -0.00011 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00004 0.00004 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00004 -0.00208 -0.00196 -0.00186 -0.00227 -0.00214 -0.00204</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">2.81460 1.87275 2.40321 2.76479 2.61823 1.93157 2.91838 2.88693 2.10449 2.08566 2.09794 2.67920 2.68019 2.66893 2.06719 2.67086 2.07007 2.67257 2.07125 2.67123 2.07060 2.07102 2.88114 2.08496 2.08612 2.08542 1.89607 2.13316 2.03686 2.10342 1.89681 1.87213 1.89821 2.01347 1.87676 1.90410 1.94740 1.86935 1.92593 1.95978 1.88895 1.87120 2.08357 2.12067 2.07763 2.10423 2.07246 2.10631 2.09997 2.10648 2.07658 2.09804 2.08992 2.09523 2.10153 2.08508 2.09655 2.08493 2.09972 2.09853 2.13055 2.13431 2.01832 1.90357 1.90166 1.98053 1.87222 1.90326 1.89959 -1.28305 2.81234 0.75522 -2.19549 -0.04423 1.98700 0.79708 2.94835 -1.30361 -0.05388 3.08544 -3.04091 0.09842 -1.04487 3.13937 1.07737 1.05761 -1.04134 -3.10333 -3.09682 1.08741 -0.97458 -0.56241 2.63511 -2.67830 0.51922 1.49088 -1.59478 -3.08233 0.08025 0.00472 -3.11588 3.07712 -0.08333 -0.00873 3.11401 0.00378 -3.13799 3.12398 -0.01779 0.00429 3.13799 -3.11877 0.01493 -0.00827 3.13878 3.13350 -0.00264 0.00426 3.14040 -3.12939 0.00675 -0.95530 1.08321 -3.08068 2.18857 -2.05611 0.06319</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">0.000017 0.000004 0.003817 0.000725</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.176660e-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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">4 22 12 5 12 17 5 6 14 15 16 7 8 9 18 10 19 11 20 11 21 23 13 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4894 0.991 1.2717 1.4631 1.3855 1.0221 1.5443 1.5277 1.1137 1.1037 1.1102 1.4178 1.4183 1.4123 1.0939 1.4134 1.0954 1.4143 1.0961 1.4135 1.0957 1.0959 1.5246 1.1033 1.104 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">4 5 5 12 1 1 1 5 5 6 3 3 3 4 4 15 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 2 2 3 12 12 12 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">22 12 17 17 5 6 14 6 14 14 4 15 16 15 16 16 7 8 8 9 18 18 10 19 19 11 20 20 11 21 21 10 23 23 3 13 13 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">108.6337 122.2213 116.7041 120.5172 108.6812 107.2613 108.7567 115.3646 107.5312 109.0997 111.5803 107.1029 110.3486 112.2899 108.2288 107.2084 119.3811 121.504 119.0387 120.5631 118.7421 120.6838 120.3203 120.6922 118.979 120.2091 119.7439 120.047 120.4085 119.4662 120.1238 119.4576 120.304 120.2376 122.0729 122.2843 115.6426 109.0673 108.9532 113.4842 107.2659 109.0541 108.8315</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">22 22 22 12 12 12 17 17 17 5 5 17 17 1 1 1 6 6 6 14 14 14 1 1 5 5 14 14 4 4 8 8 4 4 7 7 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 21 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 4 4 5 5 5 5 5 5 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">5 6 14 4 15 16 4 15 16 2 13 2 13 3 15 16 3 15 16 3 15 16 7 8 7 8 7 8 9 18 9 18 10 19 10 19 11 20 11 20 11 21 11 21 10 23 10 23 9 23 9 23 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-73.4812 161.1674 43.303 -125.7826 -2.5211 113.8546 45.6895 168.951 -74.6733 -3.0911 176.7683 -174.2453 5.614 -59.8891 179.8502 61.7095 60.5714 -59.6894 -177.83 -177.4556 62.2837 -55.857 -32.2137 150.991 -153.4454 29.7593 85.4272 -91.3681 -176.6035 4.5965 0.2714 -178.5286 176.3055 -4.772 -0.5006 178.422 0.2153 -179.7937 178.9918 -1.0171 0.2459 179.7941 -178.695 0.8533 -0.4726 179.8413 179.5364 -0.1498 0.2434 179.9297 -179.3019 0.3844 -54.6154 62.1755 -176.4036 125.5256 -117.6835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.083259"
                                 y3="-2.298898"
                                 z3="1.399605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.083472"
                                 y3="0.829606"
                                 z3="-1.67726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.059255"
                                 y3="-0.515688"
                                 z3="0.168892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.065806"
                                 y3="-1.843375"
                                 z3="0.034255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.343142"
                                 y3="-1.590642"
                                 z3="-0.549108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.958183"
                                 y3="-0.624463"
                                 z3="0.106604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8143"
                                 y3="-0.458607"
                                 z3="1.20507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.967689"
                                 y3="0.316619"
                                 z3="-0.932562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.676586"
                                 y3="0.639296"
                                 z3="1.260982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.834847"
                                 y3="1.410863"
                                 z3="-0.873005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.691124"
                                 y3="1.573737"
                                 z3="0.220718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.277309"
                                 y3="0.714061"
                                 z3="-0.477526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.827605"
                                 y3="1.804168"
                                 z3="0.395635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.578603"
                                 y3="-2.648812"
                                 z3="-0.545346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.275213"
                                 y3="-1.338082"
                                 z3="-1.637805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.95293"
                                 y3="-2.519679"
                                 z3="-0.480495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.976897"
                                 y3="-0.562192"
                                 z3="1.184342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.79455"
                                 y3="-1.189193"
                                 z3="2.016915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.2879"
                                 y3="0.216487"
                                 z3="-1.783089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.338623"
                                 y3="0.764849"
                                 z3="2.115779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.838156"
                                 y3="2.139806"
                                 z3="-1.682395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.524626"
                                 y3="-3.169315"
                                 z3="1.420241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.365967"
                                 y3="2.426314"
                                 z3="0.262439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.151371"
                                 y3="2.6556"
                                 z3="-0.225523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.070375"
                                 y3="2.186857"
                                 z3="1.093888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.697481"
                                 y3="1.482182"
                                 z3="0.982447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6,10-11,13H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,10,7,8,5,12,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s7;s8;s9s10;s2s3;s12;s4;s5;s5;s3;s7;s8;s9;s10;s1;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.822394 0.000000 2.932414 2.284443 0.000000 1.447032 3.833211 2.509335 0.000000 2.426193 2.770995 1.477792 1.545743 0.000000 2.358005 3.814204 3.020040 1.512388 2.580612 0.000000 2.650518 5.015969 4.010156 2.519052 3.785246 1.402523 0.000000 3.658473 3.182344 3.326909 2.532529 3.020699 1.401996 2.426354 0.000000 4.033478 5.597110 4.995482 3.805875 4.940371 2.425404 1.397159 2.799301 0.000000 4.754599 4.042018 4.467793 3.813488 4.383327 2.422958 2.795306 1.397455 2.420277 0.000000 4.907573 5.191610 5.189844 4.313203 5.184711 2.801462 2.422435 2.425001 1.398406 1.398559 0.000000 4.173176 1.220772 1.406302 3.506079 2.487860 3.549826 4.576849 3.300762 5.250626 4.189483 5.090375 0.000000 5.037315 2.408402 2.454283 4.669796 3.823729 4.507103 5.227104 4.287326 5.692264 4.847947 5.526307 1.501189 0.000000 2.084067 4.524076 3.466792 1.116972 2.193819 2.160349 3.063968 3.015809 4.298373 4.262214 4.783254 4.412454 5.684780 0.000000 3.401438 2.313809 2.134293 2.202144 1.119671 2.922374 4.289581 2.875067 5.284856 4.220674 5.259717 2.561588 4.051979 2.519546 0.000000 2.660675 3.559073 2.109263 2.190354 1.113400 3.522940 4.613152 4.096214 5.868925 5.472703 6.230168 3.249970 4.497590 2.535654 1.787411 0.000000 2.578440 3.183901 1.019845 2.671473 2.112866 3.127314 3.792668 3.731511 4.806699 4.759728 5.223139 2.116808 2.635417 3.725102 3.009797 2.569827 0.000000 2.266866 5.723769 4.326732 2.710618 4.073174 2.160490 1.092354 3.413295 2.166286 3.887615 3.415253 5.140491 5.740477 3.189702 4.775206 4.695834 3.912815 0.000000 4.073630 2.451636 3.139339 2.755920 2.729235 2.174262 3.422681 1.093406 3.892423 2.155883 3.410697 2.921022 4.119944 3.134718 2.209324 3.768909 3.813305 4.322726 0.000000 4.648519 6.617435 5.879390 4.674067 5.879531 3.410787 2.156339 3.887753 1.088455 3.407566 2.159817 6.185992 6.485480 5.133457 6.308660 6.747540 5.557280 2.492432 4.980842 0.000000 5.735212 4.134709 5.066431 4.685493 5.032021 3.408233 3.884556 2.154988 3.408513 1.089257 2.160978 4.519017 5.118612 5.080376 4.668057 6.125985 5.483941 4.976849 2.472365 4.309064 0.000000 0.976144 5.293003 3.310996 2.006909 2.653396 3.225002 3.586755 4.462558 4.977815 5.639514 5.854609 4.664121 5.575757 2.313346 3.642587 2.464726 2.993632 3.107327 4.731298 5.557528 6.587553 0.000000 5.959693 6.000691 6.172290 5.401238 6.242616 3.889595 3.408664 3.410363 2.160039 2.159792 1.088137 5.943561 6.226166 5.846265 6.270738 7.301059 6.190902 4.315024 4.306044 2.489193 2.489713 6.912907 0.000000 6.049909 2.565580 3.377180 5.537011 4.626551 5.268544 6.033471 4.789300 6.343521 5.179862 5.958549 2.144076 1.102542 6.492440 4.632926 5.318344 3.704226 6.653803 4.494871 7.153786 5.223399 6.598330 6.539600 0.000000 4.915698 3.085703 2.856482 4.682826 4.183037 4.248578 4.701228 4.102941 4.995649 4.440900 4.879571 2.163629 1.098820 5.752205 4.529859 4.964268 2.752125 5.214148 4.209610 5.685387 4.794432 5.584302 5.504767 1.768931 0.000000 5.247208 3.178824 2.708716 5.110844 4.163030 5.184618 5.847731 5.175868 6.435586 5.835618 6.434508 2.176791 1.097592 6.138742 4.548295 4.604188 2.679671 6.194253 5.013326 7.162804 6.178764 5.647574 7.162548 1.770406 1.776643 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0577363 0.6406546 0.4885983</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  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="156">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</array>
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                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">1.13230 0.85952 0.94120 0.90907 1.28929 1.10135 1.06960 0.49159 0.31538 0.34909 1.13242 0.85927 0.96736 0.84556 1.06286 1.28791 1.06709 0.38311 0.43879 0.21381 1.15923 0.83112 0.82934 0.71115 1.14457 0.97275 0.97716 0.44866 0.11890 0.13962 1.17443 0.81402 0.74336 0.59548 0.90268 0.91982 0.73589 0.07873 0.19393 0.04823 1.17431 0.81423 0.72840 0.64872 0.85620 0.85331 0.92577 0.09917 0.14330 0.20486 1.17435 0.81396 0.75619 0.38772 0.84469 0.86309 0.90180 0.04045 -0.08053 -0.11437 1.17436 0.81403 0.75240 0.54473 0.83187 0.89330 0.90347 0.11016 0.15765 0.19961 1.17434 0.81398 0.75163 0.55406 0.86047 0.87333 0.90095 0.16638 0.09767 0.20911 1.17438 0.81412 0.75469 0.51189 0.84836 0.87636 0.89828 0.17841 0.03958 0.13388 1.17438 0.81411 0.75520 0.51613 0.83933 0.88753 0.89670 0.09859 0.16267 0.11757 1.17439 0.81414 0.75568 0.51903 0.84857 0.88850 0.88389 0.17948 0.15579 0.02767 1.17454 0.81418 0.79941 0.20405 0.75517 0.86348 0.87483 0.13074 0.06049 0.04435 1.17415 0.81430 0.72604 0.71040 0.92308 0.90727 0.92644 0.20375 0.19265 0.22333 0.51231 0.27085 0.49922 0.24965 0.51227 0.26381 0.49391 0.20113 0.51261 0.20618 0.51406 0.21234 0.52004 0.25106 0.51919 0.24516 0.49494 0.15714 0.51992 0.24942 0.50472 0.23900 0.50667 0.24526 0.50841 0.25403</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4162 -1.9507 2.1988</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9687</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.8618 -64.9295 -80.4072</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9587 6.2624 2.3245</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7956 9.1367 -6.3410 -4.9587 6.2624 2.3245</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.7701 -29.7367 0.7920 5.8793 14.6765 24.8341 -14.4480 -5.2377 1.1817 4.4325</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1807.7899 -808.7965 -507.9445 21.9770 127.5332 -3.7621 34.1382 141.3023 80.9629 -415.9092 -385.8093 -234.1365 38.9872 61.9964 -10.8483</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"
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                                 y3="-2.210107"
                                 z3="1.507075">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.34294"
                                 y3="0.868962"
                                 z3="-1.804552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.033864"
                                 y3="-0.41954"
                                 z3="0.106552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.047657"
                                 y3="-1.781478"
                                 z3="0.105486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.301472"
                                 y3="-1.481512"
                                 z3="-0.583624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.02583"
                                 y3="-0.609643"
                                 z3="0.167141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.990154"
                                 y3="-0.562416"
                                 z3="1.205377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.036699"
                                 y3="0.399902"
                                 z3="-0.828985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.952096"
                                 y3="0.470896"
                                 z3="1.245594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.003103"
                                 y3="1.43049"
                                 z3="-0.789874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.965776"
                                 y3="1.46974"
                                 z3="0.244457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.486934"
                                 y3="0.712879"
                                 z3="-0.550688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.165013"
                                 y3="1.758525"
                                 z3="0.327525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.52418"
                                 y3="-2.625448"
                                 z3="-0.443027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.173818"
                                 y3="-1.159583"
                                 z3="-1.631567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.899652"
                                 y3="-2.416648"
                                 z3="-0.59785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.08283"
                                 y3="-0.482752"
                                 z3="1.125552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.962121"
                                 y3="-1.329623"
                                 z3="1.984632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.288267"
                                 y3="0.40424"
                                 z3="-1.628857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.689289"
                                 y3="0.496306"
                                 z3="2.056297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.996526"
                                 y3="2.205238"
                                 z3="-1.564667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.587767"
                                 y3="-3.129214"
                                 z3="1.492447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.713146"
                                 y3="2.270808"
                                 z3="0.272707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.165222"
                                 y3="1.979644"
                                 z3="-0.082314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.580348"
                                 y3="2.694089"
                                 z3="0.287493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.268138"
                                 y3="1.447742"
                                 z3="1.38137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6,10-11,13H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,10,7,8,5,12,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s7;s8;s9s10;s2s3;s12;s4;s5;s5;s3;s7;s8;s9;s10;s1;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.996526 0.000000 2.909806 2.325529 0.000000 1.489448 4.048213 2.487490 0.000000 2.465154 2.846059 1.463053 1.544344 0.000000 2.429535 4.174022 3.066193 1.527685 2.596177 0.000000 2.771174 5.466646 4.173794 2.543456 3.857468 1.417775 0.000000 3.720511 3.548761 3.312865 2.570964 3.011139 1.418297 2.444128 0.000000 4.159585 6.123664 5.191348 3.848221 5.025015 2.457870 1.412333 2.824476 0.000000 4.843631 4.498108 4.530265 3.865511 4.409366 2.456234 2.820083 1.413358 2.442240 0.000000 5.026766 5.722048 5.346475 4.370944 5.254046 2.844855 2.450482 2.453196 1.414267 1.413549 0.000000 4.234243 1.271720 1.385500 3.616149 2.494345 3.821499 4.975385 3.548435 5.733082 4.553308 5.562116 0.000000 5.082277 2.452117 2.464203 4.785621 3.847183 4.816337 5.721288 4.564839 6.318217 5.297699 6.138148 1.524606 0.000000 2.127302 4.720703 3.422230 1.113655 2.159019 2.165047 3.020334 3.092633 4.281772 4.331068 4.817114 4.496980 5.781273 0.000000 3.445188 2.347716 2.075669 2.212715 1.103684 2.894173 4.291338 2.821793 5.287692 4.184466 5.250623 2.529564 4.039587 2.538619 0.000000 2.702441 3.528154 2.121941 2.165671 1.110181 3.522630 4.671230 4.075356 5.939331 5.483506 6.283779 3.184504 4.459768 2.437730 1.782026 0.000000 2.570793 3.237329 1.022133 2.695589 2.128221 3.255522 4.074545 3.785599 5.125850 4.901450 5.484248 2.098241 2.613674 3.721302 2.980959 2.596849 0.000000 2.398713 6.142088 4.508141 2.720393 4.155724 2.167552 1.093906 3.429884 2.183597 3.913794 3.445571 5.513053 6.210488 3.104894 4.789564 4.771176 4.221000 0.000000 4.113955 2.677702 3.013727 2.800571 2.678776 2.190335 3.444376 1.095428 3.919553 2.167428 3.437099 2.993233 4.193645 3.262033 2.140851 3.715827 3.741073 4.343428 0.000000 4.784234 7.171667 6.115126 4.717568 5.982360 3.447614 2.175320 3.920508 1.096056 3.437530 2.180323 6.707384 7.180759 5.099989 6.323932 6.838571 5.928086 2.514411 5.015554 0.000000 5.816575 4.546882 5.091805 4.741456 5.042951 3.444556 3.915750 2.172955 3.437823 1.095711 2.180214 4.832877 5.515562 5.173143 4.623589 6.121826 5.577071 5.009386 2.483115 4.347100 0.000000 0.991014 5.471403 3.369604 2.035637 2.744881 3.272364 3.649183 4.525770 5.054934 5.719484 5.944369 4.747938 5.647055 2.288289 3.739300 2.568684 3.061631 3.159541 4.795339 5.635204 6.669400 0.000000 6.087021 6.554110 6.347733 5.466699 6.321361 3.940788 3.444668 3.446359 2.182977 2.181619 1.095934 6.445628 6.897428 5.886859 6.267078 7.364348 6.473236 4.354294 4.339334 2.516072 2.515359 7.010411 0.000000 5.972028 2.742340 3.214723 5.650633 4.520174 5.806346 6.782984 5.487539 7.395666 6.233013 7.156669 2.154232 1.103304 6.582361 4.604719 4.972521 3.443645 7.264148 4.970639 8.274497 6.341561 6.432611 7.891737 0.000000 5.578694 2.786414 3.166398 5.193288 4.453090 4.892203 5.686548 4.426381 6.038914 4.874981 5.679822 2.153245 1.103954 6.202357 4.529008 5.231330 3.322979 6.301156 4.140623 6.875120 4.961577 6.271615 6.307730 1.777362 0.000000 4.764702 3.367651 2.575914 4.801066 4.038503 4.913791 5.632170 4.951289 6.297934 5.700929 6.336776 2.209785 1.103544 5.856704 4.501346 4.552315 2.279737 5.952587 4.774764 7.054541 6.080265 5.305210 7.116523 1.797234 1.795272 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1023353 0.5564707 0.4394475</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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5460 NPrTT= 27807 LenC2= 5155 LenP2D= 17675.</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= 156 RedAO= T EigKep= 1.01D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26.</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">-593.021221399917</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.014331783197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006889616719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.205997085108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191665301910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.204786809105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001210276003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.286180181008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081393371903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.297875929666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011695748659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.298218017710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000342088043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.298296192560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078174850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.298299196558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003003999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.298058335140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000240861419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.298058998806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000663666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.298058853629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000145177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.298059127308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.298059145260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.298059145749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.298059145970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.298059145976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-593.298059146</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">5.909024690664e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.973729484455e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.950690089865e+02</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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.63751968e-01 -7.67473175e-01 8.65075834e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 7 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">-0.000818463 0.000619292 0.022793561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009231009 0.012084647 -0.066229261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011775468 -0.000337831 -0.008966460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001536028 -0.004289889 -0.006688546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004750650 -0.001168321 -0.011001534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005365445 -0.005523993 -0.003601314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001772885 -0.006949574 0.008720025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004825621 -0.001048592 -0.008958785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005552019 0.001449323 0.006743698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000385913 0.006755077 -0.008036846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006686048 0.008600067 0.000249194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011657619 -0.022002571 0.054682935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005949074 0.015457880 0.004295012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003174448 0.002518211 -0.003840489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003737791 0.002208772 0.011021624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004499111 -0.000380405 0.000117185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003014073 0.001576469 0.004125275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000916469 -0.000422002 -0.000382680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000097056 0.000112392 -0.000681001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003219142 0.000606813 0.004021922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122308 0.002992854 -0.003171258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005218329 -0.011209161 -0.000108516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003324357 0.004385239 0.000198686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001361131 -0.001735079 -0.001629967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004009689 -0.000203370 0.003317726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002270324 -0.004096250 0.003009815</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066229261</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011657307</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">-593.308474408494</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308521644393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047235899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308294182664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000227461729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308295386171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001203507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308295168983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000217188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308295732322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000563339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308295762652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308295763852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308295764240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308295764260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308295764252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-593.308295764</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">5.903616132059e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.938388498833e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.776769914833e+02</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=77016731.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93482 IEndB=       93482 NGot=   402653184 MDV=   327571322</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571322 LenY=   327546545</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=  12246 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>
                     <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-18.777155 -18.724494 -14.023824 -9.997497 -9.970591 -9.939346 -9.914091 -9.902871 -9.902466 -9.901927 -9.900217 -9.898533 -9.898464 -0.944355 -0.936785 -0.840451 -0.773702 -0.711923 -0.678103 -0.669256 -0.644754 -0.586011 -0.543139 -0.533277 -0.520769 -0.479861 -0.460166 -0.437571 -0.425366 -0.410987 -0.399573 -0.392755 -0.385446 -0.375487 -0.366810 -0.353447 -0.346110 -0.333211 -0.318829 -0.312126 -0.302660 -0.296892 -0.286445 -0.245415 -0.221796 -0.217522 -0.212411 -0.197500 -0.038738 -0.033590 -0.015900 0.028861 0.065045 0.083735 0.095875 0.103410 0.110334 0.122438 0.132484 0.135787 0.140007 0.148508 0.155832 0.164162 0.167979 0.171487 0.175292 0.185300 0.200498 0.209362 0.220715 0.235195 0.237019 0.251685 0.266556 0.274591 0.281780 0.286558 0.310845 0.311535 0.326926 0.332492 0.338594 0.346268 0.358057 0.368573 0.375936 0.377798 0.396631 0.400714 0.409274 0.413849 0.416228 0.426205 0.441590 0.469128 0.480554 0.489225 0.498741 0.511721 0.525137 0.537940 0.588356 0.601944 0.621183 0.625841 0.633494 0.647551 0.656354 0.669700 0.727664 0.740693 0.753615 0.768564 0.802383 0.811803 0.854519 0.872291 0.902897 0.913691 0.920051 0.934277 0.958974 0.969621 1.009735 1.021114 1.034237 1.066924 1.072984 1.081519 1.113793 1.121615 1.140246 1.178946 1.198679 1.231443 1.284378 1.306430 1.344694 1.465602 1.517640 1.680915 1.720263 22.312541 22.402737 22.524426 22.561456 22.572096 22.613422 22.620553 22.662505 22.691249 22.784278 31.481484 41.482577 41.567153</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">29.118743 29.117884 22.045703 15.959264 15.959733 15.957276 15.955151 15.956020 15.955951 15.955815 15.954418 15.954729 15.955365 2.451095 2.488430 2.144111 1.513097 1.620726 1.541817 1.607955 1.579002 1.593217 1.475415 1.561515 1.518722 1.340816 1.289285 1.362370 1.253812 1.437211 1.372718 1.286802 1.203858 1.366409 1.223155 1.221587 1.397442 2.131286 1.156839 1.416400 1.734783 1.427574 1.713145 2.138781 1.158686 1.286202 1.969274 2.351220 1.430739 1.373807 2.071263 1.561157 1.319626 1.695193 1.590580 1.319785 1.292958 1.485966 1.434782 1.205544 1.279753 1.220628 1.157496 1.176940 1.411519 1.347503 1.122531 1.308846 1.349339 1.570946 1.215632 1.101868 1.763655 1.278492 1.215402 1.320731 1.442009 1.306762 1.622420 1.900492 1.518772 1.751633 1.634478 1.499904 2.130673 1.719504 1.773671 1.905498 2.312272 2.058305 1.822300 1.826269 1.766216 1.967123 2.349100 2.048415 2.175665 2.185682 2.024174 2.514003 1.960357 2.088094 2.370310 2.119084 2.253176 2.814076 2.490932 2.402070 1.894021 2.023027 2.813929 2.510046 2.358476 2.733370 2.683951 2.827452 2.973240 3.116593 2.795518 2.910634 2.916372 2.905126 2.848487 2.943739 3.013411 2.917058 2.637115 3.001949 2.683546 2.729378 2.694751 2.639746 2.650676 2.700492 2.608449 2.660603 2.747866 3.119679 2.963273 3.193297 3.187526 4.939179 4.868803 57.409693 57.406989 57.413215 57.406188 57.404735 57.385623 57.391239 57.385941 57.397117 57.381504 80.074417 105.850302 105.845622</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.903616132059D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2362.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 10:15:31 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N 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="26">-0.458390 -0.258170 -0.332514 -0.206566 -0.448278 0.412640 -0.381567 -0.401930 -0.229950 -0.262192 -0.247138 0.278759 -0.801415 0.216832 0.251127 0.223915 0.304960 0.281211 0.273599 0.228906 0.235656 0.347927 0.230662 0.256280 0.248068 0.237566</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.93935 -9.91409 -9.90287 -9.90247 -9.90193 -9.90022 -9.89853 -9.89846 -0.94436 -0.93679 -0.84045 -0.77370 -0.71192 -0.67810 -0.66926 -0.64475 -0.58601 -0.54314 -0.53328 -0.52077 -0.47986 -0.46017 -0.43757 -0.42537 -0.41099 -0.39957 -0.39276 -0.38545 -0.37549 -0.36681 -0.35345 -0.34611 -0.33321 -0.31883 -0.31213 -0.30266 -0.29689 -0.28645 -0.24541 -0.22180 -0.21752 -0.21241 -0.19750</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.03874 -0.03359 -0.01590 0.02886 0.06505 0.08374 0.09588 0.10341 0.11033 0.12244 0.13248 0.13579 0.14001 0.14851 0.15583 0.16416 0.16798 0.17149 0.17529 0.18530 0.20050 0.20936 0.22072 0.23519 0.23702 0.25168 0.26656 0.27459 0.28178 0.28656 0.31084 0.31153 0.32693 0.33249 0.33859 0.34627 0.35806 0.36857 0.37594 0.37780 0.39663 0.40071 0.40927 0.41385 0.41623 0.42621 0.44159 0.46913 0.48055 0.48922 0.49874 0.51172 0.52514 0.53794 0.58836 0.60194 0.62118 0.62584 0.63349 0.64755 0.65635 0.66970 0.72766 0.74069 0.75361 0.76856 0.80238 0.81180 0.85452 0.87229 0.90290 0.91369 0.92005 0.93428 0.95897 0.96962 1.00973 1.02111 1.03424 1.06692 1.07298 1.08152 1.11379 1.12162 1.14025 1.17895 1.19868 1.23144 1.28438 1.30643 1.34469 1.46560 1.51764 1.68091 1.72026 22.31254 22.40274 22.52443 22.56146 22.57210 22.61342 22.62055 22.66250 22.69125 22.78428 31.48148 41.48258 41.56715</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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">2   O  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">3   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">4   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">5   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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <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">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">1.13238 0.85945 0.94540 0.92419 1.29693 1.07762 1.05377 0.50570 0.30491 0.36124 1.13251 0.85922 0.96977 0.86557 1.09862 1.25080 1.03071 0.40845 0.44906 0.23054 1.15918 0.83116 0.82819 0.69232 1.12151 1.00103 0.98713 0.40910 0.15358 0.15542 1.17447 0.81400 0.74042 0.61373 0.89500 0.92001 0.72442 0.08804 0.19979 0.05209 1.17428 0.81423 0.73000 0.63596 0.85827 0.86190 0.92950 0.10304 0.13341 0.17835 1.17439 0.81399 0.75551 0.40728 0.85028 0.85485 0.88215 0.00482 -0.08172 -0.08992 1.17439 0.81405 0.75280 0.55441 0.84465 0.88358 0.88411 0.09126 0.17994 0.18961 1.17438 0.81401 0.75090 0.57582 0.87610 0.86047 0.87991 0.15468 0.10156 0.21023 1.17442 0.81415 0.75483 0.52340 0.86315 0.86312 0.87764 0.16247 0.04892 0.14573 1.17441 0.81413 0.75489 0.52883 0.85137 0.87734 0.87608 0.07293 0.17574 0.13007 1.17442 0.81417 0.75570 0.53188 0.86304 0.87582 0.86263 0.16300 0.14615 0.05384 1.17460 0.81422 0.79736 0.21813 0.76194 0.83965 0.86293 0.14059 0.07753 0.03322 1.17419 0.81434 0.72716 0.70833 0.92421 0.90825 0.90424 0.22260 0.20054 0.18369 0.51304 0.26727 0.50446 0.24093 0.51359 0.26164 0.49018 0.19964 0.51273 0.22140 0.51408 0.22310 0.51635 0.25892 0.51604 0.25301 0.48923 0.16405 0.51607 0.25630 0.50419 0.24439 0.50372 0.24144 0.51059 0.27674</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N 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="26">-0.461600 -0.295250 -0.338614 -0.221981 -0.418935 0.428368 -0.368809 -0.398051 -0.227833 -0.255810 -0.240663 0.279845 -0.767544 0.219688 0.254608 0.224763 0.310178 0.265860 0.262816 0.224732 0.230954 0.346715 0.227628 0.251424 0.254836 0.212674</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.01130778e-02 -9.24442837e-01 9.42291703e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1020 -2.3497 2.3951</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3568</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.2069 -64.9210 -83.1266</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4838 7.3689 1.9581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7887 9.4972 -8.7084 -5.4838 7.3689 1.9581</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.1440 -32.6194 2.8364 4.6226 13.9261 32.1824 -19.0213 -8.1378 1.8589 8.2706</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2077.7942 -754.1338 -536.3881 -11.7892 154.9996 -27.2840 50.1550 187.2238 102.8126 -461.6932 -456.7875 -230.7781 45.3342 76.3600 -20.5608</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">-593.3082958</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.895E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.919E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.5863866,7.0609055,-6.4745189,-4.0770433,5.478609,1.4557745</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0401131 -0.9244428 0.9422917</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.21744554"
                        y3="-2.21010729"
                        z3="1.50707472">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009901 0.000007212 -0.000014576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006953 0.000003685 -0.000007241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002571 -0.000009761 0.000003533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001833 -0.000009880 0.000020176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010602 0.000001727 -0.000011607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005678 0.000001883 -0.000007632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004376 -0.000006684 -0.000004913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001349 -0.000005046 -0.000001972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002154 -0.000001938 -0.000002151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000331 -0.000003948 -0.000000718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003692 -0.000005538 0.000003376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003646 -0.000002834 0.000003563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005050 0.000048265 0.000005917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008931 0.000004488 -0.000004124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007200 0.000006758 0.000000479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004763 0.000002361 0.000003301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001804 0.000009450 0.000008001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000268 -0.000005460 0.000000439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003162 0.000000040 -0.000001853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002339 -0.000008347 -0.000000528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003019 -0.000001852 -0.000001383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002439 -0.000005886 0.000001595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005127 -0.000006451 -0.000003415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002041 -0.000000918 0.000006240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000326 -0.000002574 0.000000756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001762 -0.000008750 0.000004738</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.34294003"
                        y3="0.86896243"
                        z3="-1.80455225"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.03386439"
                        y3="-0.41954044"
                        z3="0.10655192"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.04765682"
                        y3="-1.78147777"
                        z3="0.10548557"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3014716"
                        y3="-1.48151156"
                        z3="-0.58362405"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.02582986"
                        y3="-0.60964269"
                        z3="0.16714149"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.99015385"
                        y3="-0.56241602"
                        z3="1.20537735"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0366988"
                        y3="0.3999016"
                        z3="-0.82898548"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.95209619"
                        y3="0.47089621"
                        z3="1.24559385"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.00310341"
                        y3="1.43048975"
                        z3="-0.78987445"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.96577558"
                        y3="1.4697401"
                        z3="0.24445724"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.48693401"
                        y3="0.71287948"
                        z3="-0.55068782"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.16501301"
                        y3="1.75852531"
                        z3="0.32752504"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.52417988"
                        y3="-2.62544823"
                        z3="-0.44302718"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.17381782"
                        y3="-1.15958335"
                        z3="-1.63156746"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.89965179"
                        y3="-2.41664755"
                        z3="-0.59785024"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.08283034"
                        y3="-0.48275185"
                        z3="1.12555236"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.96212091"
                        y3="-1.32962274"
                        z3="1.98463168"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.28826692"
                        y3="0.40424042"
                        z3="-1.62885654"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.68928911"
                        y3="0.49630581"
                        z3="2.0562965"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.99652567"
                        y3="2.20523793"
                        z3="-1.56466724"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.58776712"
                        y3="-3.12921373"
                        z3="1.49244739"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.71314638"
                        y3="2.27080819"
                        z3="0.27270705"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.16522217"
                        y3="1.97964408"
                        z3="-0.08231443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.58034845"
                        y3="2.69408914"
                        z3="0.28749316"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.2681381"
                        y3="1.44774177"
                        z3="1.38136985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6,10-11,13H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,10,7,8,5,12,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s7;s8;s9s10;s2s3;s12;s4;s5;s5;s3;s7;s8;s9;s10;s1;s11;s13;s13;s13;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270963</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.21745"
                        y3="-2.21011"
                        z3="1.50708"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.34294"
                        y3="0.86896"
                        z3="-1.80455"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.03386"
                        y3="-0.41954"
                        z3="0.10655"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.04766"
                        y3="-1.78148"
                        z3="0.10549"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30147"
                        y3="-1.48151"
                        z3="-0.58362"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.02583"
                        y3="-0.60964"
                        z3="0.16714"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.99015"
                        y3="-0.56242"
                        z3="1.20538"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0367"
                        y3="0.3999"
                        z3="-0.82899"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9521"
                        y3="0.4709"
                        z3="1.24559"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0031"
                        y3="1.43049"
                        z3="-0.78987"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.96578"
                        y3="1.46974"
                        z3="0.24446"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.48693"
                        y3="0.71288"
                        z3="-0.55069"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.16501"
                        y3="1.75853"
                        z3="0.32753"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.52418"
                        y3="-2.62545"
                        z3="-0.44303"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.17382"
                        y3="-1.15958"
                        z3="-1.63157"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.89965"
                        y3="-2.41665"
                        z3="-0.59785"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.08283"
                        y3="-0.48275"
                        z3="1.12555"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.96212"
                        y3="-1.32962"
                        z3="1.98463"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.28827"
                        y3="0.40424"
                        z3="-1.62886"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.68929"
                        y3="0.49631"
                        z3="2.0563"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.99653"
                        y3="2.20524"
                        z3="-1.56467"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.58777"
                        y3="-3.12921"
                        z3="1.49245"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.71315"
                        y3="2.27081"
                        z3="0.27271"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.16522"
                        y3="1.97964"
                        z3="-0.08231"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.58035"
                        y3="2.69409"
                        z3="0.28749"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.26814"
                        y3="1.44774"
                        z3="1.38137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C10H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</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/C10H13NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6,10-11,13H,7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,10,7,8,5,12,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s7;s8;s9s10;s2s3;s12;s4;s5;s5;s3;s7;s8;s9;s10;s1;s11;s13;s13;s13;/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-26053.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=000270963-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">000270963</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 14 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="26">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 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="26">0 0 2 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="26">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">0.000272 0.000074 0.042354 0.016621</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">-4.374904e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">777.0416201781</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.217446"
                                 y3="-2.210107"
                                 z3="1.507075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.34294"
                                 y3="0.868962"
                                 z3="-1.804552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.033864"
                                 y3="-0.41954"
                                 z3="0.106552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.047657"
                                 y3="-1.781478"
                                 z3="0.105486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.301472"
                                 y3="-1.481512"
                                 z3="-0.583624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.02583"
                                 y3="-0.609643"
                                 z3="0.167141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.990154"
                                 y3="-0.562416"
                                 z3="1.205377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.036699"
                                 y3="0.399902"
                                 z3="-0.828985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.952096"
                                 y3="0.470896"
                                 z3="1.245594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.003103"
                                 y3="1.43049"
                                 z3="-0.789874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.965776"
                                 y3="1.46974"
                                 z3="0.244457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.486934"
                                 y3="0.712879"
                                 z3="-0.550688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.165013"
                                 y3="1.758525"
                                 z3="0.327525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.52418"
                                 y3="-2.625448"
                                 z3="-0.443027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.173818"
                                 y3="-1.159583"
                                 z3="-1.631567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.899652"
                                 y3="-2.416648"
                                 z3="-0.59785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.08283"
                                 y3="-0.482752"
                                 z3="1.125552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.962121"
                                 y3="-1.329623"
                                 z3="1.984632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.288267"
                                 y3="0.40424"
                                 z3="-1.628857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.689289"
                                 y3="0.496306"
                                 z3="2.056297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.996526"
                                 y3="2.205238"
                                 z3="-1.564667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.587767"
                                 y3="-3.129214"
                                 z3="1.492447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.713146"
                                 y3="2.270808"
                                 z3="0.272707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.165222"
                                 y3="1.979644"
                                 z3="-0.082314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.580348"
                                 y3="2.694089"
                                 z3="0.287493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.268138"
                                 y3="1.447742"
                                 z3="1.38137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6,10-11,13H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,10,7,8,5,12,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s7;s8;s9s10;s2s3;s12;s4;s5;s5;s3;s7;s8;s9;s10;s1;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 4.996525 0.000000 2.909806 2.325529 0.000000 1.489448 4.048213 2.487490 0.000000 2.465154 2.846058 1.463053 1.544345 0.000000 2.429536 4.174022 3.066193 1.527685 2.596178 0.000000 2.771174 5.466646 4.173793 2.543456 3.857469 1.417775 0.000000 3.720511 3.548761 3.312865 2.570965 3.011140 1.418297 2.444128 0.000000 4.159585 6.123663 5.191348 3.848220 5.025015 2.457870 1.412333 2.824476 0.000000 4.843631 4.498108 4.530264 3.865511 4.409366 2.456233 2.820083 1.413357 2.442240 0.000000 5.026766 5.722048 5.346475 4.370944 5.254047 2.844855 2.450482 2.453196 1.414267 1.413549 0.000000 4.234243 1.271720 1.385500 3.616149 2.494345 3.821499 4.975385 3.548435 5.733082 4.553307 5.562117 0.000000 5.082276 2.452117 2.464203 4.785621 3.847183 4.816338 5.721288 4.564839 6.318217 5.297699 6.138149 1.524606 0.000000 2.127302 4.720702 3.422230 1.113654 2.159019 2.165047 3.020334 3.092633 4.281771 4.331068 4.817114 4.496980 5.781273 0.000000 3.445188 2.347715 2.075669 2.212715 1.103684 2.894173 4.291338 2.821793 5.287692 4.184466 5.250623 2.529563 4.039586 2.538619 0.000000 2.702441 3.528153 2.121941 2.165672 1.110181 3.522630 4.671231 4.075357 5.939331 5.483506 6.283779 3.184504 4.459768 2.437730 1.782026 0.000000 2.570792 3.237329 1.022132 2.695589 2.128221 3.255521 4.074545 3.785598 5.125850 4.901449 5.484248 2.098241 2.613674 3.721302 2.980958 2.596849 0.000000 2.398713 6.142088 4.508141 2.720392 4.155725 2.167553 1.093906 3.429884 2.183597 3.913794 3.445572 5.513053 6.210488 3.104894 4.789564 4.771177 4.221000 0.000000 4.113955 2.677702 3.013727 2.800572 2.678776 2.190335 3.444376 1.095429 3.919553 2.167428 3.437099 2.993234 4.193645 3.262033 2.140851 3.715828 3.741073 4.343428 0.000000 4.784234 7.171667 6.115125 4.717568 5.982361 3.447615 2.175320 3.920508 1.096056 3.437530 2.180323 6.707384 7.180759 5.099989 6.323932 6.838571 5.928086 2.514411 5.015554 0.000000 5.816575 4.546883 5.091805 4.741456 5.042952 3.444556 3.915749 2.172955 3.437822 1.095711 2.180214 4.832877 5.515562 5.173143 4.623589 6.121827 5.577070 5.009386 2.483116 4.347100 0.000000 0.991014 5.471403 3.369605 2.035637 2.744880 3.272364 3.649183 4.525770 5.054934 5.719484 5.944369 4.747938 5.647055 2.288289 3.739300 2.568683 3.061631 3.159542 4.795339 5.635205 6.669400 0.000000 6.087020 6.554110 6.347732 5.466699 6.321361 3.940788 3.444667 3.446358 2.182977 2.181619 1.095933 6.445628 6.897428 5.886858 6.267077 7.364348 6.473235 4.354294 4.339334 2.516072 2.515358 7.010411 0.000000 5.972027 2.742340 3.214723 5.650633 4.520174 5.806346 6.782984 5.487539 7.395666 6.233012 7.156669 2.154233 1.103304 6.582361 4.604718 4.972521 3.443645 7.264148 4.970640 8.274496 6.341561 6.432611 7.891736 0.000000 5.578694 2.786414 3.166397 5.193288 4.453090 4.892203 5.686548 4.426381 6.038914 4.874980 5.679822 2.153246 1.103955 6.202357 4.529007 5.231330 3.322978 6.301156 4.140623 6.875119 4.961577 6.271615 6.307730 1.777362 0.000000 4.764702 3.367651 2.575914 4.801066 4.038503 4.913791 5.632170 4.951289 6.297934 5.700928 6.336777 2.209785 1.103544 5.856704 4.501345 4.552315 2.279738 5.952587 4.774765 7.054541 6.080265 5.305210 7.116523 1.797234 1.795272 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.198191"
                                 y3="2.563474"
                                 z3="0.564226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.596781"
                                 y3="-1.28422"
                                 z3="-0.968306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.893248"
                                 y3="0.564156"
                                 z3="0.255064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.174801"
                                 y3="1.644297"
                                 z3="-0.607534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.288985"
                                 y3="1.242412"
                                 z3="-0.891827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.122209"
                                 y3="0.487315"
                                 z3="-0.295075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.270123"
                                 y3="0.724262"
                                 z3="0.502568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.917276"
                                 y3="-0.80616"
                                 z3="-0.839586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.200216"
                                 y3="-0.309906"
                                 z3="0.747733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.851583"
                                 y3="-1.838585"
                                 z3="-0.597208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.997274"
                                 y3="-1.595447"
                                 z3="0.194244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.489109"
                                 y3="-0.681954"
                                 z3="0.146573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.002948"
                                 y3="-1.283311"
                                 z3="1.449939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.551562"
                                 y3="2.192808"
                                 z3="-1.500513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.375679"
                                 y3="0.560158"
                                 z3="-1.755037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.859335"
                                 y3="2.161671"
                                 z3="-1.141156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.740307"
                                 y3="0.988252"
                                 z3="1.1724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.410835"
                                 y3="1.716899"
                                 z3="0.940179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.026689"
                                 y3="-1.026119"
                                 z3="-1.438281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.081306"
                                 y3="-0.112792"
                                 z3="1.369155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.677661"
                                 y3="-2.833548"
                                 z3="-1.021922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.149168"
                                 y3="3.447171"
                                 z3="0.280447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.719349"
                                 y3="-2.398362"
                                 z3="0.381343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.068334"
                                 y3="-1.544294"
                                 z3="1.331112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.456489"
                                 y3="-2.220966"
                                 z3="1.652177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.891275"
                                 y3="-0.611548"
                                 z3="2.318313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6,10-11,13H,7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,9,10,7,8,5,12,6,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s6;s6;s7;s8;s9s10;s2s3;s12;s4;s5;s5;s3;s7;s8;s9;s10;s1;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1023354 0.5564708 0.4394475</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= 5460 NPrTT= 27807 LenC2= 5155 LenP2D= 17675.</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= 156 RedAO= T EigKep= 1.01D-03 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 154 154 154 154 155 MxSgAt= 26 MxSgA2= 26.</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">-593.034275126251</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-592.975141868927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059133257324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.199347742883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224205873956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.218263300779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018915557896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.302427442257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084164141478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.307953241937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005525799680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308305006465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351764528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308373339300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068332834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308376215064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002875765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308366612596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009602469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308366766783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308366834738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308366908688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308366916834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308366917551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308366917632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-593.308366917653</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">-593.308366918</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">5.903613279452e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.938388441105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.776771260644e+02</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=77016991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93742 IEndB=       93742 NGot=   939524096 MDV=   864441974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   864441974 LenY=   864417197</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=  12246 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523676 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=76930954.</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= 12246 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 2.29D+02 6.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 5.42D+01 1.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 2.46D-01 6.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 8.28D-05 1.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 6.72D-09 9.03D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 6.76D-13 1.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 2.99D-16 1.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 367 with 81 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 115.01 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">122.819 -4.601 130.946 15.362 5.845 91.264</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">195.611 -5.152 254.084 49.740 36.746 171.313</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">PT1113.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  9 10:20:21 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.77716 -18.72450 -14.02383 -9.99750 -9.97059 -9.93935 -9.91408 -9.90287 -9.90246 -9.90192 -9.90021 -9.89853 -9.89847 -0.94436 -0.93679 -0.84045 -0.77372 -0.71192 -0.67810 -0.66925 -0.64475 -0.58601 -0.54314 -0.53328 -0.52077 -0.47987 -0.46019 -0.43757 -0.42537 -0.41099 -0.39957 -0.39275 -0.38544 -0.37548 -0.36680 -0.35344 -0.34611 -0.33321 -0.31882 -0.31212 -0.30266 -0.29689 -0.28644 -0.24542 -0.22178 -0.21751 -0.21241 -0.19750</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.03873 -0.03359 -0.01590 0.02886 0.06505 0.08373 0.09587 0.10340 0.11033 0.12243 0.13248 0.13579 0.14001 0.14851 0.15584 0.16416 0.16798 0.17149 0.17530 0.18530 0.20051 0.20937 0.22072 0.23520 0.23701 0.25171 0.26654 0.27459 0.28178 0.28668 0.31083 0.31154 0.32694 0.33251 0.33860 0.34624 0.35804 0.36857 0.37592 0.37777 0.39666 0.40071 0.40928 0.41384 0.41621 0.42616 0.44160 0.46918 0.48055 0.48924 0.49872 0.51173 0.52513 0.53793 0.58836 0.60198 0.62118 0.62585 0.63351 0.64755 0.65639 0.66977 0.72767 0.74070 0.75364 0.76857 0.80238 0.81179 0.85451 0.87230 0.90289 0.91369 0.92005 0.93429 0.95896 0.96963 1.00975 1.02118 1.03425 1.06698 1.07299 1.08152 1.11383 1.12162 1.14025 1.17895 1.19868 1.23145 1.28439 1.30644 1.34470 1.46562 1.51765 1.68091 1.72024 22.31254 22.40274 22.52443 22.56146 22.57210 22.61342 22.62055 22.66251 22.69125 22.78428 31.48148 41.48257 41.56715</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N 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="26">-0.461576 -0.295200 -0.338471 -0.221820 -0.419195 0.428684 -0.369093 -0.398350 -0.227839 -0.255804 -0.240731 0.279746 -0.767571 0.219657 0.254670 0.224795 0.310164 0.265962 0.262899 0.224759 0.230974 0.346717 0.227677 0.251426 0.254844 0.212677</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.114859 -0.295200 -0.028307 -0.002163 0.060269 0.428684 -0.103132 -0.135451 -0.003081 -0.024830 -0.013054 0.279746 -0.048624</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">1.63874475e-01 1.19771823e+00 5.31564575e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.22819388e+02 -4.60117474e+00 1.30946243e+02 1.53615564e+01 5.84467948e+00 9.12639819e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.0476 -0.0008 -0.0006 -0.0005 6.7645 10.8052 29.6598 50.8653 63.2062</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">29.6463 50.7805 63.1925 78.5244 103.9804 149.0245 189.1189 242.6778 264.2270 315.9952 357.4445 403.5340 412.4782 424.7687 466.3904 527.4065 588.8757 597.9363 616.7743 642.2161 684.8993 704.3262 735.9625 795.3958 860.4185 866.3966 897.6690 935.0813 972.5094 984.3279 990.1546 999.2456 1001.1301 1029.8154 1040.2484 1045.7944 1093.9333 1126.9396 1153.1167 1172.4877 1195.5625 1206.8853 1229.5495 1250.6928 1284.9816 1327.7369 1351.5031 1380.7878 1382.9684 1388.7603 1435.7522 1450.2685 1465.3526 1479.4893 1487.6541 1491.9185 1592.5768 1611.5052 1615.7799 2934.4368 2972.0124 2997.2944 3068.1372 3097.3437 3102.7100 3123.3167 3133.2829 3145.3014 3158.9883 3170.9846 3548.2008 3559.7002</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">4.0414 3.6827 4.4549 1.2317 3.6479 4.0116 5.1107 5.7475 4.1618 1.1009 2.8403 2.8535 2.9118 3.7785 3.2041 3.3405 3.1560 3.9351 6.2235 1.2787 4.2059 2.0530 1.9812 2.4860 1.2668 3.0150 2.8792 1.5918 2.3391 1.4847 4.0854 1.3625 1.8218 2.3104 1.8573 1.9374 1.6865 3.4361 1.4268 1.0542 1.1654 1.2259 1.2170 1.8455 1.5723 1.3082 1.5016 7.1779 1.4462 1.2759 2.2352 1.0490 1.1213 1.2051 2.0851 1.8411 6.0544 6.2488 6.0046 1.0820 1.0713 1.0358 1.0912 1.0987 1.1002 1.0848 1.0886 1.0938 1.0974 1.0978 1.0776 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0021 0.0056 0.0105 0.0045 0.0232 0.0525 0.1077 0.1994 0.1712 0.0648 0.2138 0.2738 0.2919 0.4017 0.4106 0.5475 0.6448 0.8289 1.3949 0.3107 1.1624 0.6000 0.6322 0.9267 0.5526 1.3334 1.3670 0.8201 1.3034 0.8475 2.3599 0.8015 1.0758 1.4436 1.1841 1.2484 1.1891 2.5711 1.1178 0.8539 0.9815 1.0521 1.0840 1.7008 1.5296 1.3587 1.6160 8.0630 1.6297 1.4498 2.7147 1.2999 1.4186 1.5542 2.7188 2.4144 9.0474 9.5611 9.2364 5.4895 5.5750 5.4828 6.0523 6.2103 6.2402 6.2346 6.2967 6.3757 6.4525 6.5036 7.9931 7.9603</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.0388 0.8760 8.9589 4.6536 14.1951 1.9537 4.0623 1.3738 6.9991 139.1948 0.6922 0.1082 6.7493 4.8500 16.1648 1.1385 39.8524 5.0537 0.1480 102.3416 32.8876 56.0386 43.6547 25.6376 2.7268 18.3193 15.8844 7.9299 0.6381 0.1661 0.1813 1.0429 5.1493 16.3239 26.1844 39.7981 3.8816 8.9742 63.4217 0.3081 9.5046 9.9691 15.8635 42.5985 36.3485 1.9396 21.5436 0.5467 33.4892 46.5598 13.2484 18.9544 64.9639 34.9851 110.4425 55.5112 0.9942 139.5644 16.3404 33.1664 86.7654 10.4675 10.0856 12.6838 16.6570 0.4190 9.0856 19.1991 23.5896 12.8042 30.1112 3.3573</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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