<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237567</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-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.0976"
                        y3="0.79182"
                        z3="0.28612"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.83743"
                        y3="-3.02573"
                        z3="-0.18899"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.35935"
                        y3="-0.18551"
                        z3="-0.42261"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2863"
                        y3="-0.68105"
                        z3="0.17586"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.72821"
                        y3="0.66307"
                        z3="0.11667"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.07177"
                        y3="-0.9460"
                        z3="0.03677"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.98786"
                        y3="0.10948"
                        z3="-0.17196"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27568"
                        y3="-1.7926"
                        z3="0.39948"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.16684"
                        y3="1.71634"
                        z3="-0.08406"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52861"
                        y3="1.43771"
                        z3="-0.22853"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.66622"
                        y3="2.11493"
                        z3="0.15386"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.41573"
                        y3="-1.98136"
                        z3="0.08165"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.36102"
                        y3="-2.0484"
                        z3="1.47555"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.27837"
                        y3="-1.53735"
                        z3="0.00139"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.17504"
                        y3="2.74617"
                        z3="-0.13109"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.22716"
                        y3="2.25437"
                        z3="-0.39619"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.00345"
                        y3="0.56066"
                        z3="-0.19622"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.6817"
                        y3="-1.06495"
                        z3="-0.03956"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.47705"
                        y3="2.51478"
                        z3="-0.84636"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.28117"
                        y3="2.77374"
                        z3="0.93735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.73555"
                        y3="1.91428"
                        z3="0.30098"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.70083"
                        y3="-2.90962"
                        z3="-1.15213"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <formula concise="C8H11NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H11NO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,6,8,4,7,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:22OONC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s1s4;s4;s3s6;s2s4;s5;s7s9;s1;s6;s8;s8;s9;s10;s3;s3;s11;s11;s11;s2;/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-401.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=000237567.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000237567</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">5 11 8 22 7 17 18 5 6 8 9 7 12 10 13 14 10 15 16 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.3858 1.4462 1.4349 0.9797 1.4251 1.0114 1.012 1.4161 1.3906 1.5048 1.3967 1.4131 1.0919 1.4065 1.1093 1.1086 1.3975 1.0861 1.0877 1.0937 1.0937 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">5 8 7 7 17 5 5 6 1 1 4 4 4 7 3 3 6 2 2 2 4 4 13 5 5 10 7 7 9 1 1 1 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">11 22 17 18 18 6 8 8 4 9 9 7 12 12 6 10 10 4 13 14 13 14 14 10 15 15 9 16 16 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">117.538 110.1154 114.8867 114.8273 110.7056 118.7771 120.1419 121.0781 113.0429 125.503 121.4524 120.3689 118.9586 120.6698 119.6882 120.1751 119.9745 111.9032 102.8934 109.0772 111.4108 111.7915 109.3803 119.2722 121.3007 119.427 120.1526 120.3669 119.4768 110.4945 110.3142 101.7411 111.9651 110.9674 110.9165</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">11 11 5 5 5 22 22 22 17 17 18 18 6 6 8 8 5 5 8 8 5 5 5 6 6 6 1 1 4 4 4 4 12 12 3 3 6 6 5 5 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 5 11 11 11 8 8 8 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">4 9 19 20 21 4 13 14 6 10 6 10 1 9 1 9 7 12 7 12 2 13 14 2 13 14 10 15 10 15 3 10 3 10 9 16 9 16 7 16 7 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-175.9531 4.5185 60.3685 -63.9761 178.2643 -58.6234 -178.3372 65.5993 -156.4527 28.1773 -26.3566 158.2734 -179.2126 0.3373 0.1791 179.729 -0.5773 -179.9829 -179.963 0.6313 151.709 -93.7099 29.0168 -28.9136 85.6675 -151.6057 179.4365 -0.6362 -0.0548 179.8725 -174.8352 0.5442 4.5602 179.9396 175.1018 -4.1923 -0.2549 -179.5489 0.0136 179.3139 -179.9151 -0.6148</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3916 NPrTT= 19965 LenC2= 3738 LenP2D= 13178.</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= 132 RedAO= T EigKep= 4.84D-04 NBF= 132</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 109</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="60">0.00412 0.00735 0.01088 0.01242 0.01359 0.01504 0.01828 0.01881 0.01964 0.01997 0.02036 0.02058 0.02087 0.02124 0.02128 0.05898 0.07267 0.09962 0.10577 0.11960 0.14243 0.15841 0.15982 0.16000 0.16000 0.16013 0.16026 0.16052 0.16180 0.17682 0.22085 0.22616 0.23503 0.24640 0.24946 0.25043 0.26834 0.29253 0.32358 0.32700 0.32782 0.33935 0.34391 0.34569 0.34786 0.35138 0.35308 0.35779 0.39716 0.41258 0.42199 0.42524 0.44493 0.45123 0.45690 0.46236 0.47492 0.48100 0.49844 0.52336</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.10093727D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00050418 0.00000021</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00001173 0.00001173</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="99">2.67840 2.76028 2.78314 1.87301 2.64767 1.91802 1.91808 2.69025 2.66137 2.87859 2.66925 2.69227 2.07241 2.68341 2.08661 2.09323 2.66891 2.06799 2.07272 2.09463 2.09423 2.07957 2.04291 1.88953 2.10912 2.10682 2.06572 2.07985 2.09425 2.10908 2.01350 2.17471 2.09496 2.12139 2.06049 2.10122 2.10329 2.11414 2.06576 1.97446 1.81604 1.94348 1.93556 1.91524 1.87474 2.09869 2.11007 2.07443 2.10570 2.09189 2.08559 1.94614 1.94441 1.83852 1.90811 1.91354 1.91190 -3.11500 0.02964 1.05073 -1.08640 3.12519 -1.05086 3.13009 1.11580 -3.11680 0.02589 -0.03550 3.10719 -3.13269 0.00600 0.01212 -3.13237 -0.00219 3.12568 3.13615 -0.01916 2.77112 -1.47931 0.58910 -0.36719 1.66556 -2.54921 3.13358 -0.00728 -0.00483 3.13750 3.13990 -0.00276 0.01234 -3.13032 -3.13868 0.00155 0.00399 -3.13897 -0.00024 -3.14047 3.14063 0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">-0.00003 0.00004 -0.00017 0.00007 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00013 0.00010 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00003 0.00004 -0.00002 0.00004 -0.00005 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00009 -0.00006 0.00003 -0.00004 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 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 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="99">-0.00006 0.00009 -0.00015 0.00005 0.00001 0.00009 0.00008 0.00006 -0.00002 0.00003 0.00010 -0.00004 0.00004 -0.00007 0.00004 0.00003 0.00007 0.00003 0.00003 0.00006 0.00006 0.00002 0.00017 0.00005 -0.00010 -0.00008 0.00006 0.00003 0.00000 -0.00004 0.00001 0.00009 -0.00010 -0.00001 0.00003 -0.00002 -0.00014 0.00005 0.00010 -0.00011 0.00028 0.00020 -0.00005 -0.00020 -0.00012 0.00009 -0.00003 -0.00005 -0.00010 0.00009 0.00002 -0.00006 -0.00004 0.00008 -0.00001 0.00003 0.00000 -0.00030 -0.00030 -0.00012 -0.00004 -0.00007 -0.00017 -0.00024 -0.00035 -0.00072 -0.00094 0.00106 0.00084 -0.00012 -0.00012 0.00000 0.00000 0.00013 0.00021 0.00000 0.00009 -0.00005 0.00021 -0.00009 0.00007 0.00033 0.00003 0.00008 0.00002 0.00008 0.00002 -0.00031 -0.00009 -0.00039 -0.00018 0.00026 0.00015 0.00005 -0.00006 -0.00004 0.00007 0.00002 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">-0.00011 0.00007 -0.00039 0.00006 0.00008 -0.00007 -0.00009 -0.00012 0.00005 0.00044 0.00010 0.00006 -0.00002 -0.00003 -0.00006 0.00010 0.00004 0.00001 -0.00003 0.00003 0.00005 -0.00008 0.00002 -0.00022 0.00008 -0.00011 0.00005 0.00001 -0.00003 0.00002 -0.00005 0.00020 -0.00015 0.00014 -0.00017 0.00003 -0.00001 0.00013 -0.00013 0.00023 -0.00015 0.00015 -0.00006 -0.00004 -0.00015 0.00016 -0.00007 -0.00010 -0.00004 0.00020 -0.00017 0.00016 -0.00005 -0.00023 -0.00009 0.00003 0.00018 0.00010 -0.00011 0.00081 0.00085 0.00080 -0.00072 -0.00067 -0.00048 0.00009 -0.00060 0.00048 -0.00021 -0.00004 0.00015 0.00003 0.00022 -0.00013 -0.00013 -0.00020 -0.00020 -0.00030 -0.00039 -0.00064 -0.00023 -0.00032 -0.00057 0.00006 0.00019 -0.00015 -0.00002 -0.00056 0.00010 -0.00056 0.00011 0.00057 0.00065 -0.00010 -0.00003 0.00013 0.00005 0.00000 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">-0.00016 0.00016 -0.00054 0.00011 0.00009 0.00001 0.00000 -0.00006 0.00003 0.00048 0.00020 0.00003 0.00002 -0.00010 -0.00002 0.00014 0.00011 0.00004 0.00000 0.00009 0.00011 -0.00007 0.00019 -0.00017 0.00005 -0.00012 0.00018 0.00005 -0.00003 -0.00002 -0.00004 0.00030 -0.00026 0.00013 -0.00014 0.00001 -0.00015 0.00018 -0.00003 0.00013 0.00013 0.00035 -0.00011 -0.00024 -0.00026 0.00025 -0.00010 -0.00015 -0.00014 0.00029 -0.00015 0.00010 -0.00009 -0.00015 -0.00010 0.00006 0.00018 -0.00020 -0.00041 0.00069 0.00081 0.00073 -0.00088 -0.00090 -0.00083 -0.00063 -0.00154 0.00153 0.00063 -0.00016 0.00003 0.00003 0.00023 0.00000 0.00008 -0.00020 -0.00011 -0.00036 -0.00019 -0.00073 -0.00016 0.00001 -0.00053 0.00014 0.00021 -0.00008 0.00000 -0.00087 0.00001 -0.00095 -0.00007 0.00083 0.00080 -0.00005 -0.00009 0.00009 0.00012 0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">2.67823 2.76044 2.78260 1.87311 2.64776 1.91803 1.91808 2.69019 2.66140 2.87907 2.66945 2.69229 2.07243 2.68331 2.08659 2.09337 2.66901 2.06803 2.07272 2.09472 2.09434 2.07951 2.04309 1.88937 2.10918 2.10670 2.06590 2.07990 2.09422 2.10906 2.01347 2.17501 2.09471 2.12152 2.06035 2.10123 2.10314 2.11432 2.06573 1.97459 1.81617 1.94383 1.93545 1.91500 1.87447 2.09894 2.10997 2.07428 2.10557 2.09218 2.08543 1.94624 1.94432 1.83837 1.90801 1.91360 1.91208 -3.11520 0.02923 1.05142 -1.08559 3.12592 -1.05175 3.12919 1.11497 -3.11743 0.02435 -0.03397 3.10781 -3.13286 0.00603 0.01215 -3.13215 -0.00220 3.12576 3.13596 -0.01927 2.77077 -1.47950 0.58838 -0.36736 1.66556 -2.54974 3.13373 -0.00706 -0.00490 3.13750 3.13903 -0.00275 0.01139 -3.13039 -3.13784 0.00234 0.00394 -3.13906 -0.00016 -3.14035 3.14065 0.00045</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">0.000171 0.000034 0.002205 0.000504</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">-2.352743e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">5 11 8 22 7 17 18 5 6 8 9 7 12 10 13 14 10 15 16 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4173 1.4607 1.4728 0.9912 1.4011 1.015 1.015 1.4236 1.4083 1.5233 1.4125 1.4247 1.0967 1.42 1.1042 1.1077 1.4123 1.0943 1.0968 1.1084 1.1082 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">5 8 7 7 17 5 5 6 1 1 4 4 4 7 3 3 6 2 2 2 4 4 13 5 5 10 7 7 9 1 1 1 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">11 22 17 18 18 6 8 8 4 9 9 7 12 12 6 10 10 4 13 14 13 14 14 10 15 15 9 16 16 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">117.0499 108.2624 120.8439 120.7118 118.3568 119.1668 119.9917 120.8413 115.3653 124.602 120.0325 121.5469 118.0572 120.3912 120.5096 121.1313 118.3591 113.1281 104.0513 111.3531 110.8996 109.7351 107.4144 120.2458 120.8982 118.856 120.6479 119.8567 119.4953 111.5055 111.4063 105.3393 109.3267 109.6376 109.5439</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">11 11 5 5 5 22 22 22 17 17 18 18 6 6 8 8 5 5 8 8 5 5 5 6 6 6 1 1 4 4 4 4 12 12 3 3 6 6 5 5 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">5 5 11 11 11 8 8 8 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">4 9 19 20 21 4 13 14 6 10 6 10 1 9 1 9 7 12 7 12 2 13 14 2 13 14 10 15 10 15 3 10 3 10 9 16 9 16 7 16 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-178.4763 1.6985 60.2023 -62.2462 179.0604 -60.2099 179.3411 63.9308 -178.5793 1.4836 -2.0342 178.0287 -179.4901 0.3438 0.6945 -179.4717 -0.1256 179.0884 179.6882 -1.0978 158.7736 -84.7584 33.7532 -21.0387 95.4293 -146.0591 179.5411 -0.4169 -0.2765 179.7655 179.9028 -0.1583 0.7069 -179.3542 -179.833 0.0887 0.2286 -179.8498 -0.0139 -179.9359 179.9449</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.097602"
                                 y3="0.79182"
                                 z3="0.286121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.837425"
                                 y3="-3.02573"
                                 z3="-0.188988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.359345"
                                 y3="-0.185507"
                                 z3="-0.422606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2863"
                                 y3="-0.681045"
                                 z3="0.175859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.728213"
                                 y3="0.663073"
                                 z3="0.116666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.071765"
                                 y3="-0.946002"
                                 z3="0.036766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.987862"
                                 y3="0.109482"
                                 z3="-0.171959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.275682"
                                 y3="-1.792596"
                                 z3="0.399482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.166844"
                                 y3="1.716343"
                                 z3="-0.084056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.52861"
                                 y3="1.437707"
                                 z3="-0.228526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.666222"
                                 y3="2.114932"
                                 z3="0.153861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.415733"
                                 y3="-1.981362"
                                 z3="0.081651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.361015"
                                 y3="-2.048399"
                                 z3="1.475553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.278372"
                                 y3="-1.537348"
                                 z3="0.001393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.175043"
                                 y3="2.746172"
                                 z3="-0.131085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.227164"
                                 y3="2.254367"
                                 z3="-0.396187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.003455"
                                 y3="0.560664"
                                 z3="-0.196217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.681696"
                                 y3="-1.064947"
                                 z3="-0.039562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.477049"
                                 y3="2.514777"
                                 z3="-0.846363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.281172"
                                 y3="2.773741"
                                 z3="0.937351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.735552"
                                 y3="1.914275"
                                 z3="0.300975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.700829"
                                 y3="-2.909616"
                                 z3="-1.152129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,6,8,4,7,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:22OONC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s1s4;s4;s3s6;s2s4;s5;s7s9;s1;s6;s8;s8;s9;s10;s3;s3;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3156733 0.9514514 0.5624022</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.03149 -0.00361 0.04978 0.06240 0.07044 0.09667 0.10599 0.11168 0.11969 0.14431 0.15163 0.15934 0.16731 0.17811 0.18724 0.19086 0.20122 0.21162 0.22170 0.23153 0.24509 0.26987 0.27978 0.29003 0.29337 0.30402 0.31355 0.32901 0.33307 0.35550 0.36822 0.38009 0.38753 0.39891 0.41390 0.41680 0.42563 0.43426 0.44661 0.45933 0.47234 0.47518 0.51312 0.51957 0.56531 0.56992 0.62594 0.64763 0.65652 0.66015 0.68204 0.69738 0.73873 0.75094 0.78396 0.80876 0.83240 0.86531 0.87642 0.91520 0.93011 0.95688 0.96352 0.99600 1.03291 1.05000 1.06278 1.06628 1.07395 1.08813 1.12434 1.15776 1.22808 1.25439 1.29797 1.31650 1.41593 1.47720 1.64642 1.81024 22.28530 22.52425 22.54816 22.59100 22.61561 22.69261 22.72840 22.81277 31.50684 41.49813 41.57655</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  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="132">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</array>
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                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="132">1.13227 0.85941 0.94087 0.89262 1.04317 1.09739 1.31283 0.24691 0.27266 0.47761 1.13229 0.85955 0.94370 0.89103 1.32370 1.10768 1.02989 0.52552 0.38690 0.23851 1.15923 0.83113 0.83000 0.79376 0.93383 0.97464 1.20008 0.18532 0.16651 0.56602 1.17432 0.81390 0.75459 0.38969 0.92266 0.90386 0.79115 -0.12769 -0.11206 0.22670 1.17436 0.81390 0.76819 0.32295 0.76467 0.95638 0.84687 0.01219 -0.01194 0.20212 1.17428 0.81404 0.74192 0.55361 0.91367 0.93348 0.80599 0.12091 0.21176 0.25867 1.17440 0.81408 0.76593 0.31815 0.83074 0.94281 0.79841 -0.05186 -0.18078 0.17535 1.17433 0.81419 0.74226 0.63810 0.92602 0.76786 0.92322 0.14429 0.08960 0.21157 1.17428 0.81411 0.74720 0.49977 0.91841 0.93075 0.80734 0.01848 0.14399 0.28460 1.17429 0.81412 0.74354 0.53948 0.92070 0.91337 0.81432 0.15552 0.07304 0.26194 1.17432 0.81427 0.75116 0.67798 0.92483 0.75660 0.97052 0.20133 0.08248 0.18458 0.51319 0.21493 0.51186 0.25932 0.51231 0.25975 0.51950 0.23961 0.51904 0.25522 0.50716 0.21362 0.50626 0.21098 0.51704 0.26244 0.51750 0.26243 0.51472 0.24441 0.49382 0.16871</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-52.4329 -64.4988 -67.3676</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6804 4.4833 2.1935</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0002 -3.0657 -5.9345 -5.6804 4.4833 2.1935</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.7049 44.0670 0.1828 5.8315 11.9207 12.6798 -12.7330 -12.0780 -11.1108 -4.8878</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1111.5965 -1138.5665 -108.3618 15.4395 114.3620 -16.9298 35.5237 76.0870 7.3837 -347.8380 -278.1319 -169.1472 -7.9529 21.9825 21.9619</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.169841"
                                 y3="0.807758"
                                 z3="0.262494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.762749"
                                 y3="-3.140724"
                                 z3="-0.088902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.383253"
                                 y3="-0.165881"
                                 z3="-0.268195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.301235"
                                 y3="-0.696851"
                                 z3="0.1687">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.769601"
                                 y3="0.646387"
                                 z3="0.11363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.078515"
                                 y3="-0.948436"
                                 z3="0.040597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.01492"
                                 y3="0.109076"
                                 z3="-0.145267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.840495"
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                                 z3="-0.074774">
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.440835"
                                 z3="-0.203393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
                           </atom>
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                                 z3="0.100934">
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                              </property>
                           </atom>
                           <atom elementType="H"
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                           </atom>
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                                 z3="-0.123087">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.056998"
                                 y3="0.585043"
                                 z3="-0.379313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.729344"
                                 y3="-1.117324"
                                 z3="-0.196006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.470856"
                                 y3="2.62944"
                                 z3="-0.805266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.287782"
                                 y3="2.809734"
                                 z3="0.984653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.783512"
                                 y3="2.06858"
                                 z3="0.300115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.552182"
                                 y3="-3.073815"
                                 z3="-1.055114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,6,8,4,7,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:22OONC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s1s4;s4;s3s6;s2s4;s5;s7s9;s1;s6;s8;s8;s9;s10;s3;s3;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.206411 0.000000 5.662725 5.105993 0.000000 2.400902 2.500374 3.748101 0.000000 1.417347 3.792529 4.248737 1.423618 0.000000 3.699360 2.865860 2.453480 1.408338 2.442197 0.000000 4.262235 4.275492 1.401088 2.472382 2.847681 1.424687 0.000000 2.792556 1.472773 5.002995 1.523287 2.552474 2.550186 3.869463 0.000000 2.505557 4.931550 3.746116 2.456563 1.412506 2.816940 2.460837 3.850494 0.000000 3.778102 5.122528 2.456958 2.836450 2.449399 2.442954 1.420000 4.359707 1.412325 0.000000 1.460676 5.655838 6.525774 3.733203 2.454677 4.895737 5.150041 4.251916 2.887278 4.299203 0.000000 4.554037 2.476345 2.703476 2.153838 3.426592 1.096674 2.193920 2.726473 3.913375 3.444419 5.849958 0.000000 3.107981 2.044003 5.493157 2.177078 3.043456 3.118901 4.397283 1.104187 4.325449 4.867480 4.506959 3.218197 0.000000 2.439922 2.141039 5.808912 2.164925 2.697453 3.391444 4.589066 1.107688 4.077891 4.842612 3.805553 3.695179 1.782779 0.000000 2.788648 5.911700 4.618622 3.454743 2.186383 3.911151 3.442596 4.736745 1.094333 2.164261 2.577212 5.007650 5.156865 4.798554 0.000000 4.672553 6.189197 2.701816 3.933257 3.438942 3.441810 2.184081 5.456491 2.173272 1.096837 4.948199 4.360389 5.944370 5.916278 2.480495 0.000000 6.263787 6.098823 1.014971 4.575780 4.852093 3.376277 2.109835 5.916985 4.081484 2.677937 6.956938 3.715165 6.397164 6.673447 4.780455 2.491940 0.000000 6.222262 4.927933 1.015005 4.068831 4.842217 2.666721 2.108527 5.100693 4.565163 3.376501 7.224972 2.485096 5.555596 5.994040 5.509884 3.712897 1.743277 0.000000 2.132897 6.060165 6.509444 4.089019 2.769682 5.110256 5.187487 4.768050 2.867955 4.212674 1.108429 6.106810 5.226346 4.283805 2.373466 4.731056 6.853748 7.269933 0.000000 2.131509 6.235880 6.525684 4.111969 2.782737 5.132936 5.204183 4.797113 2.873170 4.222222 1.108216 6.128548 4.888381 4.549028 2.363988 4.735575 6.860458 7.281590 1.808268 0.000000 2.048176 6.034335 7.528500 4.448722 3.337824 5.727918 6.136761 4.637495 3.962407 5.369745 1.100462 6.602004 4.792341 3.999906 3.670676 6.046474 8.008502 8.175521 1.805408 1.804192 0.000000 4.406758 0.991152 4.956104 2.685266 3.905527 2.894303 4.189109 2.016511 4.929416 5.042284 5.795594 2.531340 2.873673 2.424542 5.902559 6.066697 5.923554 4.785122 6.022529 6.464449 6.222730 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2698177 0.9322326 0.5451337</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3916 NPrTT= 19965 LenC2= 3734 LenP2D= 13115.</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= 132 RedAO= T EigKep= 4.45D-04 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">-515.769416191737</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.827280339936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057864148199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.946702582538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119422242602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.954303606279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007601023741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.960576408267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006272801988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961622330784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001045922516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961642284628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019953844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961646298187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004013559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961653041328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006743141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961652993908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961653165545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961653203570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961653208839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961653208913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961653208956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961653208946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-515.961653209</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.139674530698e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.414996616223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.803051898731e+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=39779733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72450 IEndB=       72450 NGot=   939524096 MDV=   900920616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920616 LenY=   900902751</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.44335264e-01 1.17487083e+00 -2.60040616e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011045187 -0.002101638 0.002122167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008101455 -0.026292948 -0.000681279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007958444 0.001986355 0.008482125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003743069 0.006100237 0.003106414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001238 -0.010357197 0.001330399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007172183 -0.002245738 -0.001524091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015713414 -0.004175485 -0.007369836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010424804 0.001342750 0.005687743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003039839 0.005817715 -0.000119262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004696751 0.000565319 -0.000319599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009298111 -0.010382562 0.003093083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887644 -0.002684233 -0.000137243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003096286 0.004676541 -0.001958575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000835885 0.005534037 0.005080392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001859340 0.005209359 -0.000206565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004494872 0.003730436 -0.001227163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006914635 0.010098631 -0.002874878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002094488 -0.011744979 -0.000706829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000563227 0.006898709 -0.006617508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001279411 0.008620240 0.004084925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003508531 0.007819442 -0.000626400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001220881 0.001585010 -0.008618022</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026292948</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006503170</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970033581770</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970070008263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036426493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970069199775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000808488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970070774061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001574286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970070825461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970070843653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970070844197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970070844211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970070844224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-515.970070844</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.134569746187e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.400227421902e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.733015768932e+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=39779733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72450 IEndB=       72450 NGot=   939524096 MDV=   900920616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920616 LenY=   900902751</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=   8778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="132">O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="132">-18.781996 -18.750964 -13.998488 -9.946085 -9.945276 -9.940368 -9.934473 -9.903844 -9.899271 -9.894549 -9.890763 -0.955371 -0.916721 -0.830424 -0.756589 -0.687024 -0.664129 -0.624964 -0.604149 -0.540891 -0.528876 -0.473733 -0.472821 -0.452349 -0.427837 -0.407856 -0.405705 -0.387044 -0.377385 -0.374606 -0.357969 -0.338653 -0.330876 -0.313371 -0.292373 -0.275868 -0.266723 -0.228574 -0.220703 -0.204736 -0.152267 -0.029573 -0.001524 0.043341 0.057053 0.065517 0.096669 0.104659 0.109982 0.113686 0.142597 0.147565 0.154616 0.163881 0.172130 0.181267 0.189005 0.199722 0.205000 0.219774 0.235819 0.247440 0.260083 0.277183 0.286476 0.292187 0.302973 0.308563 0.323453 0.331190 0.355310 0.362894 0.378456 0.386022 0.392078 0.405309 0.420415 0.424927 0.429119 0.444421 0.455239 0.459641 0.470938 0.512209 0.518874 0.543176 0.563182 0.620571 0.639844 0.648943 0.670104 0.692111 0.709310 0.744036 0.770829 0.812292 0.813567 0.830843 0.863419 0.880445 0.916748 0.922420 0.956837 0.959907 1.008817 1.044282 1.051061 1.061792 1.065769 1.081214 1.123506 1.141326 1.162812 1.210440 1.275818 1.299205 1.327896 1.399972 1.455488 1.641293 1.801153 22.286290 22.518931 22.547225 22.590376 22.612335 22.688498 22.718681 22.798129 31.502470 41.487165 41.570452</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="132">29.116744 29.119138 22.047343 15.956061 15.958416 15.957668 15.958967 15.954272 15.954955 15.955153 15.954150 2.528874 2.542352 1.840790 1.635094 1.618895 1.707158 1.692699 1.603850 1.476961 1.636881 1.349261 1.293618 1.759575 1.513231 1.419638 1.187019 1.281539 1.239874 1.365862 1.340088 1.644488 1.117489 1.514736 1.478013 2.133212 2.011352 1.719816 1.676251 1.768461 1.698541 1.397399 1.708788 1.811955 1.516323 1.352187 1.157130 1.327275 1.573633 1.477744 1.733856 1.587470 1.308509 1.487761 1.172923 1.715438 1.330087 1.324226 1.848809 1.650678 1.123768 1.336435 1.252265 1.506282 1.253328 1.519635 1.204490 2.035389 1.457413 1.626034 1.543589 1.441725 1.721046 2.108854 2.362599 2.203705 1.714877 1.880542 2.067016 1.898245 2.336390 2.019877 1.788192 1.839613 1.976792 1.927250 2.152405 2.854846 2.426068 2.765329 2.141127 2.380561 2.683487 2.370274 2.610815 2.627286 2.798249 2.780779 3.145829 2.914437 3.150460 2.901368 3.003883 2.865521 2.785084 2.634489 2.811470 2.712444 2.810143 2.757663 2.735862 2.565495 2.772641 2.862740 2.689412 2.708556 3.009608 3.248578 3.314216 4.702810 5.396763 57.411101 57.390572 57.410357 57.402667 57.396904 57.397304 57.396211 57.383448 80.071068 105.851772 105.841528</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.134569746187D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT643.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 22:13:41 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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.275739 -0.438788 -0.640502 0.262884 0.150315 -0.528338 0.412778 -0.431444 -0.338926 -0.410331 -0.538084 0.271885 0.228820 0.227933 0.240897 0.225741 0.279222 0.282756 0.220521 0.220069 0.240870 0.337461</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="36">-9.94037 -9.93447 -9.90384 -9.89927 -9.89455 -9.89076 -0.95537 -0.91672 -0.83042 -0.75659 -0.68702 -0.66413 -0.62496 -0.60415 -0.54089 -0.52888 -0.47373 -0.47282 -0.45235 -0.42784 -0.40786 -0.40570 -0.38704 -0.37738 -0.37461 -0.35797 -0.33865 -0.33088 -0.31337 -0.29237 -0.27587 -0.26672 -0.22857 -0.22070 -0.20474 -0.15227</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.02957 -0.00152 0.04334 0.05705 0.06552 0.09667 0.10466 0.10998 0.11369 0.14260 0.14757 0.15462 0.16388 0.17213 0.18127 0.18901 0.19972 0.20500 0.21977 0.23582 0.24744 0.26008 0.27718 0.28648 0.29219 0.30297 0.30856 0.32345 0.33119 0.35531 0.36289 0.37846 0.38602 0.39208 0.40531 0.42041 0.42493 0.42912 0.44442 0.45524 0.45964 0.47094 0.51221 0.51887 0.54318 0.56318 0.62057 0.63984 0.64894 0.67010 0.69211 0.70931 0.74404 0.77083 0.81229 0.81357 0.83084 0.86342 0.88044 0.91675 0.92242 0.95684 0.95991 1.00882 1.04428 1.05106 1.06179 1.06577 1.08121 1.12351 1.14133 1.16281 1.21044 1.27582 1.29921 1.32790 1.39997 1.45549 1.64129 1.80115 22.28629 22.51893 22.54723 22.59038 22.61234 22.68850 22.71868 22.79813 31.50247 41.48716 41.57045</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="132">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  H  1S|2S|13  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="132">1.13232 0.85939 0.94238 0.90334 1.03439 1.07816 1.31822 0.26413 0.26508 0.48406 1.13237 0.85948 0.94820 0.90579 1.30145 1.08400 1.04629 0.51065 0.38871 0.26934 1.15901 0.83144 0.80824 0.75561 0.94677 0.97768 1.23304 0.20039 0.22257 0.57620 1.17436 0.81394 0.75281 0.41290 0.91460 0.89582 0.78677 -0.13338 -0.11783 0.22601 1.17439 0.81395 0.76431 0.35314 0.75026 0.94532 0.85077 0.01624 -0.03160 0.21041 1.17429 0.81408 0.73953 0.56764 0.90370 0.92567 0.81148 0.16753 0.20431 0.27226 1.17441 0.81412 0.76612 0.30108 0.82839 0.94231 0.79319 -0.06575 -0.27236 0.17818 1.17437 0.81419 0.74055 0.64968 0.90953 0.74491 0.94477 0.13699 0.08278 0.23099 1.17432 0.81413 0.74728 0.51349 0.91065 0.92499 0.79895 0.01624 0.13712 0.28442 1.17431 0.81415 0.74112 0.55596 0.91261 0.90231 0.81945 0.18220 0.07607 0.27225 1.17435 0.81432 0.74764 0.68365 0.93148 0.74107 0.96186 0.21093 0.08065 0.18940 0.51135 0.22696 0.51289 0.24954 0.51176 0.26155 0.51635 0.25007 0.51548 0.27063 0.49667 0.20281 0.49602 0.19926 0.51179 0.27232 0.51194 0.27061 0.51343 0.24628 0.48975 0.17435</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.281469 -0.446276 -0.710948 0.274008 0.152824 -0.580489 0.540314 -0.428762 -0.321602 -0.450427 -0.535357 0.261686 0.237571 0.226686 0.233581 0.213888 0.300525 0.304722 0.215891 0.217456 0.240286 0.335895</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">6.44178941e-01 1.09702366e+00 -5.06107702e-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">1.6373 2.7884 -1.2864</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4800</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.1063 -64.0178 -67.4048</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5948 -0.7182 3.4071</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4034 -3.5082 -6.8952 -6.5948 -0.7182 3.4071</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">48.7159 46.5128 -4.1745 6.6062 11.2684 -6.7023 -8.7768 -11.1436 -16.1234 -3.3775</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1081.4039 -1186.6147 -102.0043 9.5952 33.1170 -19.1523 52.1235 63.5177 8.0069 -346.9602 -270.7190 -178.9263 -3.4271 17.2038 23.2836</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">-515.9700708</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.251E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.136E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.7346604,-2.60826,-5.1264003,-4.9030974,-0.5339524,2.5331283</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H11N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6441789 1.0970237 -0.5061077</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="-2.16984053"
                        y3="0.80775787"
                        z3="0.26249416">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000043352 -0.000067795 -0.000011787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000048602 0.000123683 0.000136333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000036220 -0.000021807 0.000031268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000059594 0.000160054 -0.000001103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000156001 -0.000056985 0.000036966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031889 0.000029057 0.000013492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018934 0.000035837 -0.000063441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021587 -0.000305991 -0.000049440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000089805 -0.000016367 -0.000010476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000077516 -0.000021052 0.000010483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000086368 0.000009319 0.000005059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016852 -0.000017028 -0.000009265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016309 0.000008990 -0.000012432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000037645 0.000045512 -0.000002523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007255 0.000011175 0.000002595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000021603 0.000021960 -0.000003577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007168 0.000009595 0.000002139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000026593 -0.000010011 0.000003555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011793 0.000029418 -0.000023275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000037967 0.000026681 0.000021081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000024908 -0.000021002 -0.000003912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005809 0.000026757 -0.000071740</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7627492"
                        y3="-3.14072422"
                        z3="-0.08890163"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.38325276"
                        y3="-0.16588122"
                        z3="-0.26819517"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.30123525"
                        y3="-0.69685117"
                        z3="0.16870015"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.76960105"
                        y3="0.64638735"
                        z3="0.11362963"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0785147"
                        y3="-0.94843591"
                        z3="0.04059692"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.01492011"
                        y3="0.10907644"
                        z3="-0.14526748"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.28913245"
                        y3="-1.84049459"
                        z3="0.35985715"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.1444803"
                        y3="1.70663833"
                        z3="-0.07477405"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52559123"
                        y3="1.44083457"
                        z3="-0.20339311"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69445098"
                        y3="2.16832678"
                        z3="0.17758423"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.4209792"
                        y3="-1.98851855"
                        z3="0.10093441"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.50967004"
                        y3="-1.99567319"
                        z3="1.43061002"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.24524597"
                        y3="-1.59694488"
                        z3="-0.14363427"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.20043028"
                        y3="2.74407146"
                        z3="-0.12308652"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.22460567"
                        y3="2.27357394"
                        z3="-0.3482241"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.05699774"
                        y3="0.58504317"
                        z3="-0.37931276"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7293445"
                        y3="-1.11732449"
                        z3="-0.19600634"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.47085588"
                        y3="2.62944019"
                        z3="-0.80526604"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.28778217"
                        y3="2.80973377"
                        z3="0.98465348"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.78351192"
                        y3="2.06858028"
                        z3="0.30011526"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.55218248"
                        y3="-3.07381492"
                        z3="-1.05511395"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H11NO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,6,8,4,7,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:22OONC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s1s4;s4;s3s6;s2s4;s5;s7s9;s1;s6;s8;s8;s9;s10;s3;s3;s11;s11;s11;s2;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237567</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-Jan-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H11NO2)]</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="-2.16984"
                        y3="0.80776"
                        z3="0.26249"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.76275"
                        y3="-3.14072"
                        z3="-0.0889"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.38325"
                        y3="-0.16588"
                        z3="-0.2682"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.30124"
                        y3="-0.69685"
                        z3="0.1687"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7696"
                        y3="0.64639"
                        z3="0.11363"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.07852"
                        y3="-0.94844"
                        z3="0.0406"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.01492"
                        y3="0.10908"
                        z3="-0.14527"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.28913"
                        y3="-1.8405"
                        z3="0.35986"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.14448"
                        y3="1.70664"
                        z3="-0.07477"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52559"
                        y3="1.44084"
                        z3="-0.20339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69445"
                        y3="2.16833"
                        z3="0.17758"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.42098"
                        y3="-1.98852"
                        z3="0.10093"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.50967"
                        y3="-1.99567"
                        z3="1.43061"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.24525"
                        y3="-1.59695"
                        z3="-0.14363"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.20043"
                        y3="2.74407"
                        z3="-0.12309"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.22461"
                        y3="2.27357"
                        z3="-0.34822"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.0570"
                        y3="0.58504"
                        z3="-0.37931"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.72934"
                        y3="-1.11732"
                        z3="-0.19601"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.47086"
                        y3="2.62944"
                        z3="-0.80527"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.28778"
                        y3="2.80973"
                        z3="0.98465"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.78351"
                        y3="2.06858"
                        z3="0.30012"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.55218"
                        y3="-3.07382"
                        z3="-1.05511"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <formula concise="C8H11NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H11NO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,6,8,4,7,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:22OONC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s1s4;s4;s3s6;s2s4;s5;s7s9;s1;s6;s8;s8;s9;s10;s3;s3;s11;s11;s11;s2;/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-880.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=000237567-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">000237567</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">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">0.000273 0.000066 0.013212 0.003692</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">-8.910495e-07</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">597.4987982938</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">308</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="-2.169841"
                                 y3="0.807758"
                                 z3="0.262494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.762749"
                                 y3="-3.140724"
                                 z3="-0.088902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.383253"
                                 y3="-0.165881"
                                 z3="-0.268195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.301235"
                                 y3="-0.696851"
                                 z3="0.1687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.769601"
                                 y3="0.646387"
                                 z3="0.11363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.078515"
                                 y3="-0.948436"
                                 z3="0.040597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.01492"
                                 y3="0.109076"
                                 z3="-0.145267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.289132"
                                 y3="-1.840495"
                                 z3="0.359857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.14448"
                                 y3="1.706638"
                                 z3="-0.074774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.525591"
                                 y3="1.440835"
                                 z3="-0.203393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.694451"
                                 y3="2.168327"
                                 z3="0.177584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.420979"
                                 y3="-1.988519"
                                 z3="0.100934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.50967"
                                 y3="-1.995673"
                                 z3="1.43061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.245246"
                                 y3="-1.596945"
                                 z3="-0.143634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.20043"
                                 y3="2.744071"
                                 z3="-0.123087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.224606"
                                 y3="2.273574"
                                 z3="-0.348224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.056998"
                                 y3="0.585043"
                                 z3="-0.379313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.729344"
                                 y3="-1.117324"
                                 z3="-0.196006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.470856"
                                 y3="2.62944"
                                 z3="-0.805266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.287782"
                                 y3="2.809734"
                                 z3="0.984653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.783512"
                                 y3="2.06858"
                                 z3="0.300115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.552182"
                                 y3="-3.073815"
                                 z3="-1.055114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,6,8,4,7,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:22OONC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s1s4;s4;s3s6;s2s4;s5;s7s9;s1;s6;s8;s8;s9;s10;s3;s3;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 4.206411 0.000000 5.662725 5.105993 0.000000 2.400903 2.500374 3.748101 0.000000 1.417347 3.792529 4.248737 1.423618 0.000000 3.699361 2.865859 2.453480 1.408338 2.442197 0.000000 4.262235 4.275491 1.401088 2.472381 2.847681 1.424686 0.000000 2.792557 1.472773 5.002995 1.523287 2.552474 2.550186 3.869462 0.000000 2.505557 4.931550 3.746117 2.456563 1.412506 2.816940 2.460837 3.850493 0.000000 3.778102 5.122528 2.456958 2.836450 2.449399 2.442954 1.420001 4.359707 1.412325 0.000000 1.460676 5.655839 6.525774 3.733203 2.454677 4.895738 5.150041 4.251917 2.887277 4.299203 0.000000 4.554037 2.476344 2.703476 2.153838 3.426592 1.096674 2.193920 2.726473 3.913376 3.444420 5.849958 0.000000 3.107981 2.044003 5.493157 2.177078 3.043455 3.118901 4.397282 1.104187 4.325448 4.867480 4.506959 3.218197 0.000000 2.439923 2.141039 5.808912 2.164925 2.697453 3.391444 4.589066 1.107688 4.077891 4.842612 3.805554 3.695179 1.782779 0.000000 2.788648 5.911699 4.618621 3.454742 2.186383 3.911151 3.442596 4.736745 1.094333 2.164260 2.577213 5.007650 5.156865 4.798553 0.000000 4.672554 6.189197 2.701816 3.933257 3.438942 3.441810 2.184081 5.456491 2.173273 1.096837 4.948199 4.360389 5.944370 5.916279 2.480495 0.000000 6.263788 6.098823 1.014971 4.575780 4.852094 3.376277 2.109835 5.916985 4.081485 2.677937 6.956938 3.715166 6.397164 6.673447 4.780455 2.491940 0.000000 6.222262 4.927932 1.015004 4.068830 4.842216 2.666721 2.108526 5.100692 4.565162 3.376501 7.224972 2.485096 5.555596 5.994039 5.509883 3.712896 1.743276 0.000000 2.132896 6.060165 6.509444 4.089019 2.769682 5.110256 5.187487 4.768050 2.867955 4.212674 1.108429 6.106810 5.226346 4.283805 2.373466 4.731056 6.853749 7.269932 0.000000 2.131509 6.235880 6.525684 4.111969 2.782737 5.132937 5.204183 4.797114 2.873170 4.222221 1.108216 6.128548 4.888381 4.549029 2.363988 4.735575 6.860458 7.281589 1.808268 0.000000 2.048175 6.034334 7.528500 4.448722 3.337824 5.727918 6.136761 4.637496 3.962406 5.369745 1.100462 6.602004 4.792341 3.999906 3.670676 6.046474 8.008502 8.175520 1.805408 1.804192 0.000000 4.406758 0.991151 4.956104 2.685266 3.905526 2.894303 4.189108 2.016511 4.929415 5.042285 5.795594 2.531339 2.873673 2.424543 5.902559 6.066697 5.923554 4.785122 6.022529 6.464449 6.222730 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H11NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.290083"
                                 y3="-0.157656"
                                 z3="-0.056423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.231987"
                                 y3="3.198574"
                                 z3="0.205835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.329405"
                                 y3="-0.854734"
                                 z3="-0.01294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.062644"
                                 y3="0.736441"
                                 z3="-0.115045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.896416"
                                 y3="-0.414425"
                                 z3="-0.03127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.336116"
                                 y3="0.572621"
                                 z3="-0.107889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.935131"
                                 y3="-0.716759"
                                 z3="-0.016181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.686027"
                                 y3="2.123312"
                                 z3="-0.206623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.319263"
                                 y3="-1.700043"
                                 z3="0.064929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.084985"
                                 y3="-1.850677"
                                 z3="0.072613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.18005"
                                 y3="-1.30984"
                                 z3="0.061915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.96101"
                                 y3="1.470224"
                                 z3="-0.188584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.939109"
                                 y3="2.37317"
                                 z3="-1.251969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.626718"
                                 y3="2.149887"
                                 z3="0.377644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.946706"
                                 y3="-2.593981"
                                 z3="0.133891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.520002"
                                 y3="-2.854829"
                                 z3="0.146722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.76144"
                                 y3="-1.77213"
                                 z3="0.030618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.930912"
                                 y3="-0.042546"
                                 z3="-0.106605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.020577"
                                 y3="-1.850109"
                                 z3="1.016531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.0462"
                                 y3="-2.012903"
                                 z3="-0.784211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.19882"
                                 y3="-0.894457"
                                 z3="0.037771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.492714"
                                 y3="3.039691"
                                 z3="1.148786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,6,8,4,7,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:22OONC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s1s4;s4;s3s6;s2s4;s5;s7s9;s1;s6;s8;s8;s9;s10;s3;s3;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2698178 0.9322325 0.5451337</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= 3916 NPrTT= 19965 LenC2= 3734 LenP2D= 13115.</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= 132 RedAO= T EigKep= 4.45D-04 NBF= 132</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132</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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22.</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">-515.786990219340</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.840740046717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053749827378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.953548393621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112808346904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.961963093347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008414699726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.969001280129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007038186782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970096697717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001095417588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970122516164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025818447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970126722330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004206166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970097583885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029138444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970097652955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970097756308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970097825368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970097830095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970097830240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970097830276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970097830276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-515.970097830273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-515.970097830</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">5.134568517991e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.400227205401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.733014574782e+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=39779953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       72670 IEndB=       72670 NGot=   939524096 MDV=   900920396</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   900920396 LenY=   900902531</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=   8778 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 939523740 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=39713853.</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= 8778 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 5.41D-15 1.45D-09 XBig12= 2.93D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 9.06D+01 2.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 4.29D-01 6.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 1.52D-04 1.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 1.11D-08 1.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 9.37D-13 1.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 5.15D-16 2.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 308 with 69 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 102.11 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">140.193 -1.153 111.191 1.183 -2.741 54.948</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">262.319 -6.171 212.175 3.067 -9.234 83.667</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">PT683.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 22:16:43 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-18.78199 -18.75098 -13.99848 -9.94609 -9.94527 -9.94037 -9.93448 -9.90385 -9.89928 -9.89456 -9.89077 -0.95537 -0.91673 -0.83042 -0.75660 -0.68703 -0.66413 -0.62496 -0.60415 -0.54090 -0.52888 -0.47374 -0.47282 -0.45235 -0.42784 -0.40786 -0.40570 -0.38704 -0.37739 -0.37461 -0.35797 -0.33865 -0.33088 -0.31337 -0.29237 -0.27587 -0.26673 -0.22857 -0.22071 -0.20474 -0.15227</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.02958 -0.00152 0.04334 0.05705 0.06552 0.09667 0.10466 0.10998 0.11369 0.14259 0.14757 0.15462 0.16388 0.17214 0.18126 0.18900 0.19973 0.20500 0.21978 0.23583 0.24742 0.26011 0.27716 0.28647 0.29220 0.30297 0.30856 0.32345 0.33121 0.35532 0.36293 0.37846 0.38602 0.39207 0.40531 0.42039 0.42495 0.42915 0.44443 0.45524 0.45966 0.47099 0.51223 0.51888 0.54316 0.56319 0.62057 0.63984 0.64894 0.67010 0.69212 0.70932 0.74405 0.77083 0.81230 0.81356 0.83083 0.86342 0.88045 0.91675 0.92243 0.95683 0.95989 1.00880 1.04428 1.05107 1.06180 1.06579 1.08122 1.12351 1.14132 1.16280 1.21044 1.27579 1.29921 1.32794 1.39998 1.45551 1.64129 1.80117 22.28628 22.51893 22.54722 22.59037 22.61233 22.68849 22.71868 22.79812 31.50248 41.48715 41.57045</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.281499 -0.446248 -0.710963 0.274120 0.152816 -0.580698 0.540305 -0.428790 -0.321545 -0.450385 -0.535265 0.261733 0.237568 0.226690 0.233574 0.213907 0.300514 0.304706 0.215863 0.217437 0.240259 0.335900</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.281499 -0.110348 -0.105743 0.274120 0.152816 -0.318965 0.540305 0.035468 -0.087971 -0.236477 0.138294</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.35359905e-01 -1.25361779e+00 4.36399805e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40192872e+02 -1.15339797e+00 1.11190602e+02 1.18345642e+00 -2.74120829e+00 5.49480405e+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">-8.0219 -0.0008 -0.0006 -0.0001 3.7431 10.1310 65.2644 85.9702 137.8313</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">65.2427 85.9605 137.8252 160.7429 191.7552 217.5408 241.8338 306.0267 335.2904 337.5063 354.7544 366.8005 369.6796 442.8989 447.7330 560.7852 567.0787 594.4072 706.6083 722.9749 749.8212 794.7082 880.6680 905.8647 935.3637 964.3291 981.7442 992.8487 1040.2218 1111.2155 1113.1770 1147.9689 1161.6287 1179.0586 1210.5017 1254.2563 1310.6175 1331.3701 1355.3925 1394.9535 1436.1202 1450.1954 1464.5812 1471.4034 1474.7311 1499.3688 1593.8050 1633.4302 1644.7198 2950.5381 2990.2086 3034.3226 3057.6411 3116.4541 3123.2373 3128.2487 3160.1686 3553.7365 3572.6435 3713.6504</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">2.9576 3.1736 3.2226 4.5027 3.0304 3.3726 1.1426 1.1950 1.5121 1.3471 2.7190 2.6970 2.7041 2.7414 5.7542 3.6503 4.2735 3.5504 5.7457 3.2604 5.0633 1.4938 1.4435 1.3891 2.8318 2.7872 2.4284 6.6610 1.5160 2.4357 1.2909 1.3772 1.1400 1.3879 2.3810 1.5520 1.3158 2.8250 1.4008 4.1418 1.1850 2.4408 1.0528 1.2094 1.1668 2.7155 7.4935 1.6691 2.3887 1.0332 1.0628 1.1035 1.0997 1.0986 1.0889 1.0906 1.0938 1.0659 1.0447 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0074 0.0138 0.0361 0.0685 0.0657 0.0940 0.0394 0.0659 0.1002 0.0904 0.2016 0.2138 0.2177 0.3168 0.6796 0.6764 0.8097 0.7391 1.6902 1.0041 1.6773 0.5558 0.6596 0.6716 1.4597 1.5271 1.3790 3.8686 0.9665 1.7721 0.9425 1.0693 0.9063 1.1368 2.0556 1.4385 1.3316 2.9503 1.5162 4.7485 1.4400 3.0244 1.3305 1.5427 1.4951 3.5968 11.2152 2.6238 3.8072 5.2993 5.5991 5.9862 6.0575 6.2864 6.2584 6.2881 6.4361 7.9311 7.8564 8.9711</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">1.7248 8.2459 2.6501 0.3678 1.8709 11.6946 0.7100 338.1570 33.2990 16.7248 28.4971 52.7809 50.3906 9.5580 3.7386 16.4395 1.6038 5.9809 24.4489 2.2005 1.2163 52.5886 35.0733 0.1846 30.7709 57.8437 6.8065 61.0669 5.4799 11.3891 0.6518 2.3709 14.4234 17.7832 185.5996 11.6449 7.7234 18.0702 47.6665 9.8914 13.9864 2.1042 12.6783 10.7039 115.8829 185.1868 5.8433 19.6476 178.2240 78.3437 30.4104 54.9970 17.0281 30.7991 13.0968 13.5164 16.2450 6.1935 60.8567 18.9218</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 0.00 -0.10 -0.06 -0.04 0.22 0.01 -0.01 0.03 0.01 0.00 -0.12 0.00 0.01 -0.08 0.01 0.00 -0.08 0.01 0.00 -0.01 0.04 0.01 -0.16 0.00 0.01 0.00 0.00 0.01 0.03 0.01 0.03 0.18 0.01 -0.01 -0.07 0.35 0.13 -0.21 -0.12 -0.04 -0.42 0.00 0.02 0.03 -0.01 0.01 0.09 0.00 -0.01 0.10 0.01 -0.01 0.02 0.10 0.19 0.26 -0.09 -0.12 0.29 0.01 0.04 0.22 -0.27 -0.20 0.25 0.00 -0.01 -0.08 0.02 0.02 -0.11 0.00 0.02 0.16 0.00 0.00 0.02 0.00 -0.02 -0.09 0.00 0.00 0.08 0.00 0.00 0.03 -0.02 -0.01 0.08 0.00 -0.02 -0.21 0.00 -0.01 -0.15 0.00 0.02 0.22 0.00 0.01 0.17 -0.21 -0.06 0.11 0.07 0.00 0.23 0.00 -0.03 -0.34 0.00 -0.02 -0.23 0.01 0.02 0.11 0.00 0.03 0.28 0.19 0.11 0.23 -0.20 -0.06 0.26 0.00 0.04 0.39 0.13 0.10 -0.13 0.00 0.03 0.29 -0.05 0.02 0.00 0.00 -0.02 0.13 0.01 0.01 -0.03 0.00 0.02 0.04 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.03 0.00 -0.16 0.00 0.00 -0.10 -0.01 -0.01 -0.14 0.02 -0.02 -0.04 0.02 -0.01 -0.01 0.25 -0.02 -0.22 -0.09 0.02 -0.35 -0.01 0.00 -0.15 -0.02 -0.03 -0.23 -0.01 -0.03 0.16 0.02 -0.02 0.23 0.08 -0.34 -0.23 -0.03 0.27 -0.29 0.01 -0.02 0.17 -0.25 0.04 0.06 -0.09 -0.07 0.05 0.30 -0.11 0.04 -0.05 0.14 0.11 -0.08 0.01 -0.12 -0.07 0.01 -0.05 -0.08 0.02 -0.15 -0.05 0.06 -0.02 0.07 0.09 0.02 -0.03 0.03 0.00 -0.03 0.05 0.03 0.02 -0.17 0.00 -0.10 0.03 -0.21 0.01 0.24 0.07 0.13 0.18 0.13 0.00 0.01 0.05 -0.01 0.06 0.11 0.01 0.17 0.22 -0.09 0.17 0.09 0.09 -0.22 -0.04 0.07 -0.10 -0.05 -0.02 -0.27 0.05 0.41 -0.29 -0.02 -0.06 -0.06 -0.06 0.08 0.07 -0.02 -0.04 -0.04 -0.11 -0.02 0.04 0.13 -0.03 0.04 0.04 -0.02 0.01 0.20 -0.03 0.00 0.05 0.09 0.08 -0.11 -0.03 0.04 -0.01 -0.05 0.01 -0.04 0.09 -0.17 0.03 -0.01 0.01 0.27 0.35 -0.01 -0.19 -0.04 0.22 -0.32 -0.04 0.04 -0.08 -0.06 -0.01 -0.15 -0.07 -0.06 -0.26 -0.02 -0.05 -0.08 0.16 -0.07 0.08 0.18 -0.22 0.09 0.03 -0.31 -0.01 -0.22 0.21 0.08 0.00 0.00 0.01 0.10 -0.14 -0.02 0.04 0.20 -0.06 -0.04 -0.07 0.08 -0.02 -0.08 0.05 -0.04 0.00 0.13 0.02 0.03 0.03 0.04 -0.06 -0.09 0.03 -0.07 0.00 0.06 -0.01 -0.04 -0.18 0.14 -0.01 -0.09 0.03 0.17 0.24 -0.11 -0.15 -0.05 0.06 -0.25 0.06 -0.09 -0.05 0.09 0.00 -0.13 0.18 0.27 -0.17 -0.10 0.30 -0.05 -0.30 0.13 0.01 -0.27 0.10 0.01 -0.11 0.31 -0.05 -0.14 -0.07 0.06 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.07 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.10 0.00 0.00 -0.08 0.00 0.00 -0.11 0.39 -0.32 -0.25 -0.39 0.27 -0.29 0.01 0.05 0.58 0.02 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 -0.04 -0.06 -0.73 -0.02 -0.07 -0.65 -0.02 0.02 0.01 0.04 -0.01 0.02 0.00 -0.01 -0.04 0.06 -0.07 -0.03 -0.01 -0.05 -0.04 0.02 0.09 0.00 0.02 0.02 0.06 0.00 0.00 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               <property>
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                        <array dataType="xsd:double" id="a1.35" size="3">-0.000032021 0.000023958 0.000003472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000016522 0.000052579 0.000024542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000045395 0.000013738 -0.000008182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000025440 0.000020842 0.000005502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000038574 -0.000008855 0.000002219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000040734 0.000005730 -0.000018127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000061718 0.000039087 0.000020348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000031722 -0.000026502 -0.000012461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000014615 -0.000003801 -0.000086038</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.762749"
                        y3="-3.140724"
                        z3="-0.088902"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.383253"
                        y3="-0.165881"
                        z3="-0.268195"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.301235"
                        y3="-0.696851"
                        z3="0.1687"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.769601"
                        y3="0.646387"
                        z3="0.11363"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.078515"
                        y3="-0.948436"
                        z3="0.040597"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.01492"
                        y3="0.109076"
                        z3="-0.145267"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.289132"
                        y3="-1.840495"
                        z3="0.359857"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.14448"
                        y3="1.706638"
                        z3="-0.074774"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.525591"
                        y3="1.440835"
                        z3="-0.203393"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.694451"
                        y3="2.168327"
                        z3="0.177584"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.420979"
                        y3="-1.988519"
                        z3="0.100934"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.50967"
                        y3="-1.995673"
                        z3="1.43061"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.245246"
                        y3="-1.596945"
                        z3="-0.143634"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.20043"
                        y3="2.744071"
                        z3="-0.123087"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.224606"
                        y3="2.273574"
                        z3="-0.348224"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.056998"
                        y3="0.585043"
                        z3="-0.379313"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.729344"
                        y3="-1.117324"
                        z3="-0.196006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.470856"
                        y3="2.62944"
                        z3="-0.805266"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.287782"
                        y3="2.809734"
                        z3="0.984653"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.783512"
                        y3="2.06858"
                        z3="0.300115"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.552182"
                        y3="-3.073815"
                        z3="-1.055114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H11NO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,10H,5,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,9,6,8,4,7,5,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3/rA:22OONC3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s1s4;s4;s3s6;s2s4;s5;s7s9;s1;s6;s8;s8;s9;s10;s3;s3;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
