<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143334</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-2.5274"
                        y3="0.7219"
                        z3="0.1876"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0847"
                        y3="-1.4736"
                        z3="-0.2738"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.3359"
                        y3="0.0558"
                        z3="-0.1578"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7080"
                        y3="-0.9832"
                        z3="-0.3868"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.4377"
                        y3="0.5823"
                        z3="-0.2621"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8269"
                        y3="-0.4073"
                        z3="-1.2589"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4454"
                        y3="-1.3029"
                        z3="0.9292"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.6149"
                        y3="-0.2981"
                        z3="0.9852"/>
                  <atom elementType="C" id="a9" x3="1.4161" y3="1.6615" z3="0.0195"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1065"
                        y3="1.3620"
                        z3="0.0456"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6857"
                        y3="-0.3235"
                        z3="-0.0956"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.9218"
                        y3="0.4050"
                        z3="0.2678"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2578"
                        y3="-1.8787"
                        z3="-0.8251"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.3758"
                        y3="1.0143"
                        z3="-0.6206"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.4543"
                        y3="0.0730"
                        z3="-2.1706"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.5498"
                        y3="-1.1820"
                        z3="-1.5413"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.8480"
                        y3="-2.3221"
                        z3="0.9018"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7964"
                        y3="-1.2208"
                        z3="1.8074"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6136"
                        y3="0.2740"
                        z3="1.9194"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.5653"
                        y3="-0.8425"
                        z3="0.9316"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7553"
                        y3="2.6738"
                        z3="0.2110"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.6314"
                        y3="2.1290"
                        z3="0.2449"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.0999"
                        y3="-0.3178"
                        z3="1.0696"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.2773"
                        y3="0.0165"
                        z3="-0.6913"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.4662"
                        y3="1.3249"
                        z3="0.4973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.10179999999997</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/C9H13NO2/c1-12-9(11)10-5-4-7-2-3-8(10)6-7/h4-5,7-8H,2-3,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,9,10,6,5,4,11,3,2,1/CRV:4.3,5.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s3s9;s1s2s3;s1;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;/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-22535.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=000143334.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000143334</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 12 11 4 10 11 6 7 13 6 8 9 14 15 16 8 17 18 19 20 10 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3717 1.4322 1.2303 1.4905 1.394 1.4035 1.5311 1.542 1.0939 1.5317 1.537 1.5125 1.0932 1.0958 1.0966 1.5429 1.0962 1.0951 1.0955 1.0966 1.3437 1.0847 1.0828 1.0941 1.0942 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 4 4 10 3 3 3 6 6 7 6 6 6 8 8 9 4 4 4 5 5 15 4 4 4 8 8 17 5 5 5 7 7 19 5 5 10 3 3 9 1 1 2 1 1 1 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">12 10 11 11 6 7 13 7 13 13 8 9 14 9 14 14 5 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 21 9 22 22 2 3 3 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">116.1265 116.9565 119.4718 123.5041 109.7023 110.3842 110.1178 102.3937 112.3613 111.6551 101.7724 108.2291 112.5871 109.6028 113.1751 111.0198 99.4251 112.9728 111.2673 113.1958 111.171 108.6359 104.9771 110.308 112.6722 109.1491 111.7957 107.9039 104.8447 113.1277 110.1592 111.7258 109.3818 107.5766 120.1914 119.1809 120.6236 121.02 118.3142 120.6553 122.9111 113.1625 123.9263 110.2246 110.2312 108.0825 110.7888 108.7218 108.7221</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">12 12 11 11 11 10 10 10 11 11 11 4 4 11 11 4 4 10 10 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 8 8 8 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 8 8 14 14 4 4 4 17 17 17 18 18 18 5 5 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">11 11 12 12 12 4 4 4 4 4 4 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">2 3 23 24 25 6 7 13 6 7 13 9 22 9 22 1 2 1 2 5 15 16 5 15 16 5 15 16 8 17 18 8 17 18 8 17 18 4 15 16 4 15 16 4 15 16 7 19 20 7 19 20 7 19 20 10 21 10 21 10 21 5 19 20 5 19 20 5 19 20 3 22 3 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">0.0008 -179.9278 61.3033 -61.305 179.9971 -38.7895 73.3132 -162.9512 144.0949 -103.8025 19.9331 0.7134 -178.1166 177.7018 -1.1282 176.8417 -3.0861 -0.0749 179.9974 69.4327 -50.8342 -173.344 -47.7927 -168.0596 69.4306 -167.723 72.0102 -50.4996 -88.8174 153.7264 33.0731 27.9194 -89.5369 149.8098 148.3405 30.8842 -89.7691 49.5261 169.6295 -67.7698 -65.9068 54.1967 176.7973 170.9987 -68.8979 53.7028 -32.4051 -154.3846 85.1776 82.0148 -39.9648 -160.4025 -153.469 84.5514 -35.8863 34.4047 -146.3213 -75.7963 103.4777 158.4441 -22.2819 2.7798 125.6699 -115.3319 121.0226 -116.0873 2.9109 -119.6802 3.2099 122.2081 1.2943 -179.903 -177.9691 0.8336</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4851 NPrTT= 24601 LenC2= 4632 LenP2D= 16313.</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= 146 RedAO= T EigKep= 1.36D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 8 out of a maximum of 150</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="69">0.00170 0.00957 0.01243 0.01287 0.01448 0.01649 0.01697 0.02039 0.02091 0.02246 0.02351 0.03322 0.04304 0.04544 0.04637 0.04932 0.05032 0.05277 0.05629 0.06303 0.06560 0.06736 0.06899 0.06919 0.07163 0.07600 0.08964 0.09379 0.09901 0.10269 0.10741 0.13806 0.14241 0.16032 0.16051 0.16121 0.16210 0.17748 0.21733 0.22726 0.23967 0.25012 0.25350 0.25592 0.26713 0.27489 0.28783 0.30054 0.32138 0.33967 0.34055 0.34066 0.34138 0.34160 0.34223 0.34270 0.34302 0.34339 0.34400 0.34509 0.34588 0.35428 0.36258 0.37874 0.43288 0.46367 0.52228 0.53505 0.89988</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.65340495D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00079911 0.00000035</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000067 0.00000064</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.66137 2.79217 2.38148 2.83271 2.68512 2.62217 2.92695 2.95338 2.07812 2.93745 2.95504 2.88485 2.08507 2.08376 2.08895 2.97285 2.08787 2.08436 2.08527 2.09194 2.57735 2.06719 2.06070 2.08447 2.08437 2.07790 1.99529 2.04174 2.07336 2.16771 1.88690 1.93258 1.86768 1.79683 2.00504 1.97377 1.76971 1.87848 1.98091 1.93094 1.95970 1.93658 1.74552 1.97464 1.91170 1.98311 1.93987 1.90452 1.84209 1.91491 1.93137 1.94075 1.96245 1.87282 1.81472 1.95341 1.92141 1.95745 1.93541 1.88182 2.10321 2.09881 2.08116 2.10703 2.01268 2.16347 2.15433 1.94144 2.18741 1.92925 1.92858 1.82567 1.90372 1.93808 1.93793 -0.00280 3.14130 1.05573 -1.05334 -3.14014 -0.72672 1.22944 -2.89549 2.44318 -1.88384 0.27442 0.05053 -3.08927 -3.12106 0.02232 3.11906 -0.01997 0.00797 -3.13105 1.24940 -0.86586 -2.99475 -0.79639 -2.91165 1.24265 -2.94979 1.21813 -0.91075 -1.59947 2.59123 0.52794 0.41370 -1.67879 2.54111 2.58775 0.49526 -1.56802 0.87720 2.98636 -1.14064 -1.15062 0.95855 3.11473 2.98251 -1.19151 0.96467 -0.61791 -2.73444 1.45615 1.37099 -0.74553 -2.83813 -2.73810 1.42856 -0.66404 0.56852 -2.57409 -1.35050 1.79008 2.74548 -0.39713 0.12741 2.24124 -1.93704 2.20280 -1.96656 0.13835 -1.97982 0.13401 2.23892 0.02771 -3.11583 -3.11287 0.02677</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">-0.00003 -0.00006 0.00013 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">0.00004 0.00001 0.00005 -0.00005 -0.00003 0.00003 0.00012 0.00008 0.00004 0.00006 -0.00003 0.00005 0.00005 0.00004 0.00004 0.00008 0.00003 0.00004 0.00006 0.00005 0.00006 0.00003 0.00004 0.00005 0.00004 0.00004 0.00002 -0.00005 0.00005 0.00000 -0.00008 -0.00004 -0.00001 0.00003 0.00009 0.00001 -0.00002 -0.00002 0.00009 -0.00003 0.00002 -0.00004 0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00003 0.00004 0.00005 -0.00018 0.00014 -0.00010 0.00005 -0.00007 0.00005 -0.00005 -0.00003 0.00003 0.00005 0.00006 0.00001 -0.00007 0.00000 -0.00005 0.00004 0.00003 -0.00008 0.00004 0.00003 0.00003 0.00004 -0.00013 0.00001 0.00002 0.00009 0.00004 0.00022 0.00033 0.00027 -0.00035 -0.00038 -0.00040 -0.00068 -0.00071 -0.00073 0.00024 0.00032 0.00060 0.00067 0.00027 0.00021 -0.00009 -0.00014 0.00019 0.00016 0.00016 0.00026 0.00023 0.00023 0.00018 0.00015 0.00015 -0.00039 -0.00061 -0.00059 -0.00048 -0.00070 -0.00069 -0.00035 -0.00057 -0.00056 0.00011 0.00011 0.00016 0.00016 0.00016 0.00021 0.00016 0.00016 0.00021 -0.00039 -0.00035 -0.00041 -0.00044 -0.00039 -0.00046 -0.00050 -0.00045 -0.00052 -0.00028 -0.00038 -0.00023 -0.00034 -0.00020 -0.00030 0.00053 0.00053 0.00061 0.00069 0.00069 0.00077 0.00079 0.00079 0.00086 0.00010 0.00001 0.00020 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">-0.00009 -0.00017 0.00008 0.00000 0.00001 -0.00002 0.00006 0.00008 -0.00003 -0.00006 0.00001 0.00004 -0.00002 -0.00004 -0.00001 -0.00005 -0.00004 -0.00002 -0.00004 -0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00003 0.00003 0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00006 -0.00007 0.00005 0.00003 -0.00007 -0.00009 0.00002 -0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00005 0.00001 -0.00002 -0.00005 0.00003 -0.00004 0.00003 0.00005 -0.00006 -0.00003 0.00005 0.00002 0.00005 -0.00008 -0.00004 0.00003 0.00001 -0.00002 0.00008 -0.00006 0.00004 0.00007 -0.00005 -0.00012 0.00002 0.00005 0.00013 0.00013 0.00058 0.00066 0.00060 -0.00017 -0.00012 -0.00014 -0.00044 -0.00039 -0.00041 0.00016 0.00012 0.00045 0.00040 0.00016 0.00016 -0.00013 -0.00013 0.00005 0.00008 -0.00001 0.00000 0.00003 -0.00006 0.00005 0.00009 0.00000 -0.00016 -0.00015 -0.00023 -0.00010 -0.00009 -0.00017 -0.00016 -0.00015 -0.00023 0.00013 0.00010 0.00019 0.00005 0.00002 0.00011 0.00014 0.00011 0.00020 -0.00022 -0.00014 -0.00026 -0.00013 -0.00005 -0.00016 -0.00016 -0.00008 -0.00020 0.00002 -0.00008 -0.00005 -0.00015 -0.00007 -0.00017 0.00017 0.00015 0.00015 0.00021 0.00019 0.00019 0.00020 0.00018 0.00018 -0.00007 -0.00003 0.00002 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">-0.00005 -0.00017 0.00013 -0.00004 -0.00002 0.00001 0.00018 0.00017 0.00001 -0.00001 -0.00002 0.00009 0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00003 0.00002 0.00001 0.00005 0.00003 0.00002 0.00007 0.00006 -0.00001 0.00005 -0.00007 0.00005 0.00003 -0.00004 -0.00002 0.00000 0.00005 0.00004 -0.00003 0.00000 0.00004 0.00002 0.00001 0.00005 -0.00011 -0.00008 0.00000 -0.00005 0.00004 -0.00002 0.00010 0.00002 0.00010 -0.00017 0.00012 -0.00016 0.00009 -0.00011 0.00008 0.00000 -0.00009 0.00000 0.00011 0.00008 0.00006 -0.00015 -0.00004 -0.00002 0.00006 0.00001 0.00001 -0.00002 0.00007 0.00010 -0.00001 -0.00025 0.00003 0.00007 0.00023 0.00017 0.00080 0.00099 0.00086 -0.00052 -0.00050 -0.00054 -0.00112 -0.00110 -0.00115 0.00040 0.00044 0.00104 0.00108 0.00043 0.00038 -0.00022 -0.00027 0.00024 0.00024 0.00016 0.00026 0.00026 0.00017 0.00023 0.00024 0.00015 -0.00055 -0.00076 -0.00082 -0.00058 -0.00079 -0.00086 -0.00051 -0.00073 -0.00079 0.00024 0.00021 0.00034 0.00021 0.00018 0.00032 0.00030 0.00027 0.00041 -0.00061 -0.00048 -0.00067 -0.00056 -0.00044 -0.00062 -0.00066 -0.00053 -0.00072 -0.00026 -0.00046 -0.00029 -0.00048 -0.00028 -0.00048 0.00070 0.00069 0.00076 0.00090 0.00088 0.00096 0.00099 0.00097 0.00105 0.00002 -0.00002 0.00022 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.66132 2.79200 2.38161 2.83266 2.68510 2.62218 2.92713 2.95355 2.07812 2.93744 2.95502 2.88494 2.08510 2.08375 2.08899 2.97288 2.08786 2.08439 2.08530 2.09195 2.57740 2.06722 2.06072 2.08454 2.08443 2.07789 1.99534 2.04167 2.07342 2.16774 1.88685 1.93257 1.86768 1.79688 2.00508 1.97374 1.76972 1.87852 1.98093 1.93095 1.95975 1.93648 1.74544 1.97464 1.91165 1.98315 1.93985 1.90461 1.84211 1.91501 1.93120 1.94087 1.96229 1.87291 1.81461 1.95349 1.92141 1.95736 1.93540 1.88193 2.10330 2.09887 2.08102 2.10699 2.01266 2.16353 2.15434 1.94145 2.18740 1.92932 1.92868 1.82566 1.90347 1.93811 1.93800 -0.00258 3.14147 1.05652 -1.05235 -3.13928 -0.72724 1.22894 -2.89603 2.44206 -1.88494 0.27327 0.05094 -3.08883 -3.12002 0.02340 3.11949 -0.01959 0.00776 -3.13132 1.24964 -0.86562 -2.99459 -0.79614 -2.91139 1.24282 -2.94956 1.21837 -0.91060 -1.60002 2.59047 0.52712 0.41312 -1.67958 2.54026 2.58724 0.49454 -1.56881 0.87743 2.98657 -1.14030 -1.15041 0.95873 3.11504 2.98281 -1.19124 0.96508 -0.61853 -2.73492 1.45547 1.37043 -0.74597 -2.83876 -2.73876 1.42803 -0.66476 0.56826 -2.57455 -1.35078 1.78959 2.74520 -0.39761 0.12812 2.24192 -1.93628 2.20370 -1.96568 0.13931 -1.97883 0.13498 2.23996 0.02773 -3.11585 -3.11265 0.02695</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">0.000131 0.000014 0.003366 0.000799</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">-6.962967e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 12 11 4 10 11 6 7 13 6 8 9 14 15 16 8 17 18 19 20 10 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4083 1.4776 1.2602 1.499 1.4209 1.3876 1.5489 1.5629 1.0997 1.5544 1.5637 1.5266 1.1034 1.1027 1.1054 1.5732 1.1049 1.103 1.1035 1.107 1.3639 1.0939 1.0905 1.1031 1.103 1.0996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 4 4 10 3 3 3 6 6 7 6 6 6 8 8 9 4 4 4 5 5 15 4 4 4 8 8 17 5 5 5 7 7 19 5 5 10 3 3 9 1 1 2 1 1 1 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">12 10 11 11 6 7 13 7 13 13 8 9 14 9 14 14 5 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 21 9 22 22 2 3 3 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">114.3215 116.9829 118.7951 124.2004 108.1112 110.7289 107.0104 102.9508 114.8801 113.0884 101.3972 107.6291 113.4979 110.6348 112.2827 110.9581 100.0108 113.1386 109.5324 113.624 111.1466 109.1208 105.5438 109.7163 110.6592 111.1968 112.4401 107.3047 103.9756 111.9222 110.0888 112.1535 110.8906 107.8205 120.5051 120.253 119.2418 120.7238 115.3182 123.9579 123.434 111.2362 125.3296 110.538 110.4993 104.6032 109.0751 111.0437 111.0351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">12 12 11 11 11 10 10 10 11 11 11 4 4 11 11 4 4 10 10 3 3 3 7 7 7 13 13 13 3 3 3 6 6 6 13 13 13 8 8 8 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 8 8 14 14 4 4 4 17 17 17 18 18 18 5 5 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">11 11 12 12 12 4 4 4 4 4 4 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">2 3 23 24 25 6 7 13 6 7 13 9 22 9 22 1 2 1 2 5 15 16 5 15 16 5 15 16 8 17 18 8 17 18 8 17 18 4 15 16 4 15 16 4 15 16 7 19 20 7 19 20 7 19 20 10 21 10 21 10 21 5 19 20 5 19 20 5 19 20 3 22 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-0.1606 179.9833 60.4886 -60.3519 -179.9166 -41.6382 70.4415 -165.8991 139.984 -107.9363 15.7231 2.8954 -177.002 -178.8235 1.2791 178.7088 -1.144 0.4567 -179.3961 71.5851 -49.6103 -171.5863 -45.6299 -166.8254 71.1986 -169.0108 69.7938 -52.1822 -91.6426 148.4664 30.249 23.7033 -96.1876 145.595 148.2673 28.3764 -89.8411 50.2596 171.1061 -65.354 -65.9255 54.9209 178.4609 170.885 -68.2685 55.2714 -35.4039 -156.6718 83.431 78.5521 -42.7158 -162.613 -156.8815 81.8506 -38.0466 32.5738 -147.4846 -77.3778 102.5638 157.3045 -22.7539 7.3003 128.4135 -110.9841 126.2111 -112.6756 7.9267 -113.4352 7.6781 128.2804 1.5876 -178.5242 -178.3545</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.5274"
                                 y3="0.7219"
                                 z3="0.1876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.0847"
                                 y3="-1.4736"
                                 z3="-0.2738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.3359"
                                 y3="0.0558"
                                 z3="-0.1578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.7080"
                                 y3="-0.9832"
                                 z3="-0.3868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.4377"
                                 y3="0.5823"
                                 z3="-0.2621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.8269"
                                 y3="-0.4073"
                                 z3="-1.2589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.4454"
                                 y3="-1.3029"
                                 z3="0.9292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.6149"
                                 y3="-0.2981"
                                 z3="0.9852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.4161" y3="1.6615" z3="0.0195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1065"
                                 y3="1.3620"
                                 z3="0.0456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.6857"
                                 y3="-0.3235"
                                 z3="-0.0956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.9218"
                                 y3="0.4050"
                                 z3="0.2678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.2578"
                                 y3="-1.8787"
                                 z3="-0.8251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.3758"
                                 y3="1.0143"
                                 z3="-0.6206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.4543"
                                 y3="0.0730"
                                 z3="-2.1706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.5498"
                                 y3="-1.1820"
                                 z3="-1.5413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.8480"
                                 y3="-2.3221"
                                 z3="0.9018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.7964"
                                 y3="-1.2208"
                                 z3="1.8074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.6136"
                                 y3="0.2740"
                                 z3="1.9194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.5653"
                                 y3="-0.8425"
                                 z3="0.9316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.7553"
                                 y3="2.6738"
                                 z3="0.2110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.6314"
                                 y3="2.1290"
                                 z3="0.2449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.0999"
                                 y3="-0.3178"
                                 z3="1.0696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.2773"
                                 y3="0.0165"
                                 z3="-0.6913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.4662"
                                 y3="1.3249"
                                 z3="0.4973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.10179999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO2/c1-12-9(11)10-5-4-7-2-3-8(10)6-7/h4-5,7-8H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,9,10,6,5,4,11,3,2,1/CRV:4.3,5.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s3s9;s1s2s3;s1;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.13224 0.85947 0.94021 0.86982 0.99959 1.18615 1.28426 0.16800 0.37306 0.47036 1.13245 0.85925 0.96858 0.84441 1.26728 1.07142 1.07148 0.40829 0.24793 0.39738 1.15912 0.83110 0.82134 0.70353 0.95422 0.98282 1.17150 0.06827 0.07305 0.41772 1.17435 0.81410 0.73516 0.56267 0.83828 0.86502 0.89475 0.04722 0.15963 0.06838 1.17428 0.81411 0.72700 0.57157 0.90676 0.87879 0.85870 0.19997 0.01184 0.04364 1.17425 0.81416 0.72403 0.63273 0.88504 0.89911 0.89882 0.15092 0.17612 0.16026 1.17428 0.81419 0.72698 0.60756 0.88253 0.90752 0.88416 0.14281 0.18170 0.13150 1.17430 0.81418 0.72765 0.60742 0.89498 0.87602 0.89651 0.17131 0.15013 0.14811 1.17433 0.81418 0.74250 0.48779 0.90402 0.91531 0.80772 -0.01176 0.15302 0.26514 1.17432 0.81422 0.75988 0.43275 0.97596 0.83914 0.81100 0.06611 0.05933 0.23216 1.17439 0.81436 0.79488 0.12699 0.85655 0.84713 0.80817 0.06996 0.07271 0.15952 1.17429 0.81434 0.75156 0.65314 0.69644 0.97698 0.98689 0.05815 0.18906 0.20214 0.51677 0.19494 0.52292 0.23393 0.51624 0.22325 0.51650 0.26318 0.51889 0.24657 0.51693 0.24474 0.51838 0.25103 0.52120 0.25392 0.51820 0.25064 0.51516 0.21148 0.51471 0.24668 0.51460 0.24638 0.51632 0.25185</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8498 1.1638 0.3947</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4941</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.7922 -73.9248 -71.1916</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.6268 -2.3175 -0.0232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8440 -5.2886 -2.5554 -6.6268 -2.3175 -0.0232</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.1243 12.0651 -3.5037 13.4754 15.4102 2.6907 -4.3892 -2.8693 1.9558 2.5523</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1762.6703 -508.2486 -264.4206 -41.4759 -29.5308 -7.9454 8.7229 0.8361 0.0002 -432.5048 -376.1453 -138.1176 -1.4088 -4.4777 5.3786</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="-2.529161"
                                 y3="0.748401"
                                 z3="0.166886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.103703"
                                 y3="-1.519506"
                                 z3="-0.2836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.350463"
                                 y3="0.039784"
                                 z3="-0.108125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.701246"
                                 y3="-1.002429"
                                 z3="-0.34204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.455432"
                                 y3="0.601007"
                                 z3="-0.277687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.785053"
                                 y3="-0.393853"
                                 z3="-1.266168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.489478"
                                 y3="-1.298162"
                                 z3="0.974689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.723098"
                                 y3="-0.322116"
                                 z3="0.955795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.426176"
                                 y3="1.67447"
                                 z3="0.066996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.098221"
                                 y3="1.368311"
                                 z3="0.12138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.683027"
                                 y3="-0.346835"
                                 z3="-0.093748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.967669"
                                 y3="0.412347"
                                 z3="0.197258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.191574"
                                 y3="-1.888394"
                                 z3="-0.747777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.381846"
                                 y3="1.054011"
                                 z3="-0.670087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.366718"
                                 y3="0.090046"
                                 z3="-2.164353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.492203"
                                 y3="-1.1846"
                                 z3="-1.577011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.815417"
                                 y3="-2.353793"
                                 z3="0.984891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.845061"
                                 y3="-1.145221"
                                 z3="1.856695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.810722"
                                 y3="0.255927"
                                 z3="1.891667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.667397"
                                 y3="-0.882124"
                                 z3="0.813814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.747182"
                                 y3="2.69946"
                                 z3="0.274337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.685858"
                                 y3="2.094327"
                                 z3="0.338774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.175553"
                                 y3="-0.32777"
                                 z3="0.988292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.288879"
                                 y3="0.001163"
                                 z3="-0.774529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.471011"
                                 y3="1.36705"
                                 z3="0.407651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.10179999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO2/c1-12-9(11)10-5-4-7-2-3-8(10)6-7/h4-5,7-8H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,9,10,6,5,4,11,3,2,1/CRV:4.3,5.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s3s9;s1s2s3;s1;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.351033 0.000000 2.307486 2.352876 0.000000 3.709439 2.852809 1.499005 0.000000 5.006549 5.028152 2.866491 2.377460 0.000000 4.687305 4.165927 2.467698 1.548875 1.554429 0.000000 4.581531 3.813559 2.519518 1.562863 2.471508 2.434456 0.000000 5.417989 5.125217 3.272564 2.497016 1.563739 2.412923 1.573162 0.000000 4.063529 4.773305 2.420602 2.803324 1.526597 2.486782 3.108771 2.541324 0.000000 2.699906 3.654034 1.420906 2.489740 2.510867 2.806406 3.126309 3.231682 1.363875 0.000000 1.408338 1.260225 1.387590 2.485198 4.249598 3.661196 3.480139 4.529469 3.711961 2.482106 0.000000 1.477552 2.727206 3.649142 4.908279 6.443398 5.990441 5.771542 6.773564 5.541072 4.177449 2.425001 0.000000 3.897653 2.370619 2.102577 1.099692 3.397522 2.245341 2.236027 3.429869 3.857732 3.371984 2.513620 4.846215 0.000000 5.977785 6.071540 3.908272 3.394433 1.103373 2.236375 3.437886 2.229611 2.180116 3.392255 5.286537 7.428282 4.340693 0.000000 4.587590 4.262829 2.679423 2.226473 2.237384 1.102678 3.434497 3.427093 2.737308 2.909918 3.712037 5.842668 2.702198 2.687526 0.000000 5.656127 4.786170 3.426003 2.183087 2.208617 1.105426 2.743998 2.685573 3.466044 3.890121 4.509376 6.886815 2.544769 2.573977 1.799002 0.000000 5.400750 4.202928 3.408069 2.197341 3.276365 2.984887 1.104852 2.225408 4.149812 4.189089 4.174980 6.458791 2.419836 4.099485 4.011411 2.896273 0.000000 4.222159 3.662807 2.587283 2.208055 3.193461 3.346702 1.102996 2.239675 3.389893 3.144349 3.291333 5.323731 2.786149 4.201967 4.238731 3.808539 1.778280 0.000000 5.633094 5.659993 3.746863 3.320060 2.225177 3.383214 2.236454 1.103480 2.694190 3.424760 4.949644 6.988711 4.292402 2.743302 4.308592 3.769391 2.936581 2.414180 0.000000 6.440066 5.908990 4.224108 3.185674 2.204521 2.847446 2.223128 1.107009 3.480946 4.275855 5.453186 7.768528 3.941128 2.456037 3.886864 2.681160 2.371688 3.020331 1.786287 0.000000 4.701626 5.739362 3.408852 3.895881 2.282510 3.455890 4.066680 3.247572 1.093910 2.124718 4.602362 6.156001 4.951064 2.504309 3.591797 4.366746 5.103421 4.254322 3.117328 4.099513 0.000000 2.288848 3.931593 2.129168 3.460847 3.532383 3.856459 4.079884 4.223848 2.170444 1.090476 2.672208 3.690442 4.220491 4.318133 3.807342 4.951936 5.143891 3.891332 4.244675 5.294879 2.507991 0.000000 2.131539 2.707491 3.996065 5.099816 6.814344 6.373051 5.747558 6.898730 6.019727 4.679035 2.717326 1.103052 4.951897 7.859632 6.389876 7.195409 6.324279 5.160321 7.068581 7.864453 6.689742 4.297255 0.000000 2.131017 2.707109 3.994584 5.108384 6.789138 6.106586 6.175550 7.229547 6.014148 4.681708 2.715700 1.103004 4.862674 7.743346 5.824542 6.930591 6.775235 5.881740 7.588007 8.161210 6.694397 4.313066 1.796824 0.000000 2.052189 3.796601 4.359653 5.738355 7.002294 6.711243 6.553802 7.410057 5.915012 4.578191 3.310840 1.099580 5.802812 7.932646 6.505769 7.676989 7.327828 6.055729 7.514023 8.453250 6.360740 3.855005 1.815723 1.815590 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1216474 0.6135191 0.5427321</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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4851 NPrTT= 24601 LenC2= 4624 LenP2D= 16251.</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= 146 RedAO= T EigKep= 1.59D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 144 144 145 MxSgAt= 25 MxSgA2= 25.</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">-554.937252643134</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-554.871565587017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065687056118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.135185031049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263619444032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.139475541136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004290510087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.203103505422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063627964285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.227943238921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024839733499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228360405008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000417166088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228434802537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074397529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228437506241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002703704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228399675161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037831080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228399880964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228399969548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228400124062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228400147271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228400148247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228400148327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228400148341</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">-555.228400148351</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">-555.228400148</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.532134379762e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.779424807481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.291948225036e+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=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   402653184 MDV=   344986339</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986339 LenY=   344964582</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=  10731 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">3.34335667e-01 4.57868499e-01 1.55274080e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014200097 0.030504690 0.004411700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012939244 -0.041900397 -0.006222772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018856600 -0.008173114 -0.003887920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004917116 -0.012513745 -0.001179296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005225169 0.009003469 -0.001712882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003261651 0.005489983 -0.006898326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001897563 -0.004296788 0.005119815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012808053 -0.000744772 0.008025727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017843215 0.004874187 -0.002355002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007369811 0.012975525 0.004236197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029426764 0.014018200 -0.001148210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017485820 -0.003177203 0.001024242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008289014 -0.000283595 -0.000373160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006128746 0.003140871 -0.000373611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001502972 0.001872528 -0.004286869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001602724 -0.005750397 -0.000064707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001806297 -0.006697024 -0.000351970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005282985 -0.001203548 0.002114833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001065324 0.004518564 0.002982153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007556588 -0.001596284 0.000511878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007415 0.006151527 0.000952038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008305952 -0.000273572 0.000159502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002869886 -0.007021889 0.001970136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003421312 -0.005902187 -0.003739141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002342127 0.006984971 0.001085645</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041900397</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009530962</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">-555.237250170138</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237262916732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012746593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237262756644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000160087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237262967892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237262982260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237262984595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237262984862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237262984885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237262984880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-555.237262985</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">5.525460254048e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.762385519181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.211376428723e+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=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   402653184 MDV=   344986339</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986339 LenY=   344964582</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=  10731 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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-18.798560 -18.741306 -14.041154 -10.037707 -9.946321 -9.939914 -9.930119 -9.908516 -9.896745 -9.895603 -9.895027 -9.894086 -1.003752 -0.921222 -0.876099 -0.765582 -0.701462 -0.664393 -0.641046 -0.618390 -0.567822 -0.541808 -0.506697 -0.482093 -0.463246 -0.438694 -0.423911 -0.409782 -0.402460 -0.393647 -0.384847 -0.378669 -0.371150 -0.356016 -0.316386 -0.310615 -0.306111 -0.302041 -0.297038 -0.295965 -0.280720 -0.268564 -0.246352 -0.223832 -0.178462 -0.031536 0.018074 0.041456 0.089290 0.096365 0.097991 0.106205 0.116035 0.119614 0.123505 0.131984 0.143691 0.147323 0.162156 0.166403 0.174231 0.177914 0.184466 0.193474 0.201969 0.211876 0.223037 0.223999 0.232831 0.239915 0.264060 0.271107 0.280492 0.281504 0.284698 0.294043 0.305393 0.310275 0.326563 0.337521 0.343340 0.358853 0.370515 0.390863 0.396682 0.418551 0.419840 0.425359 0.441938 0.448192 0.457131 0.465245 0.491100 0.500387 0.514683 0.533929 0.549690 0.579346 0.600339 0.634801 0.676866 0.697215 0.726073 0.745418 0.748830 0.764314 0.826472 0.844423 0.878133 0.889052 0.911791 0.934943 0.969725 0.983425 1.003970 1.038656 1.048774 1.054728 1.066647 1.088448 1.109212 1.119629 1.143986 1.178701 1.199045 1.234561 1.245480 1.280081 1.347678 1.376478 1.475269 1.534479 1.672580 1.736042 22.369517 22.414143 22.509997 22.528962 22.597646 22.619385 22.653056 22.673403 22.712534 31.508099 41.515796 41.562755</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">29.116494 29.117566 22.045200 15.958608 15.958763 15.959163 15.956346 15.958692 15.956654 15.957856 15.958101 15.956095 2.408655 2.747373 1.968765 1.448323 1.593037 1.625840 1.447711 1.626198 1.522516 1.606120 1.362644 1.705725 1.246795 1.112899 1.290247 1.535002 1.159007 1.168773 1.577988 1.183255 1.878975 1.262952 1.418275 1.472955 1.654433 1.328665 1.268387 1.497159 1.375000 1.461915 2.293158 2.455680 1.669048 1.839591 2.053366 2.051899 1.168615 1.238031 1.572254 1.152918 1.306516 1.253520 1.246430 1.246193 1.298585 1.999756 1.400353 1.430514 1.464120 1.092891 1.353139 1.333165 1.531288 1.540110 1.522456 1.727063 1.243139 1.497459 1.380359 1.448686 1.604611 1.334806 1.493771 1.607124 1.936842 1.342127 1.310797 1.582512 1.912159 1.493057 1.737611 2.734381 1.660792 1.910756 1.920808 1.879438 2.559973 2.109016 2.538291 1.998980 1.854619 2.086463 3.208367 2.020497 1.823398 1.773316 2.357217 2.080672 2.323727 2.353405 2.398653 2.482442 2.466273 2.635570 2.689249 2.825267 2.813927 3.030937 2.896830 2.887574 2.918044 2.974023 3.094395 2.931629 2.657895 2.868211 2.706871 2.771463 2.760118 2.752695 2.898102 2.751615 2.707284 2.783515 2.861449 2.741452 3.121190 2.942956 3.084625 3.732601 5.128469 5.368354 57.396046 57.400559 57.392085 57.412740 57.412769 57.413109 57.378904 57.371856 57.393025 80.073676 105.848064 105.841665</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.525460254048D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1002.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T12:19:10.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.283138 -0.268460 -0.182691 -0.159570 -0.186669 -0.515427 -0.453235 -0.460620 -0.252247 -0.164877 0.275340 -0.502984 0.288290 0.243149 0.260506 0.220319 0.234534 0.238333 0.230587 0.224880 0.231167 0.273353 0.238608 0.239017 0.231835</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="40">-9.93991 -9.93012 -9.90852 -9.89674 -9.89560 -9.89503 -9.89409 -1.00375 -0.92122 -0.87610 -0.76558 -0.70146 -0.66439 -0.64105 -0.61839 -0.56782 -0.54181 -0.50670 -0.48209 -0.46325 -0.43869 -0.42391 -0.40978 -0.40246 -0.39365 -0.38485 -0.37867 -0.37115 -0.35602 -0.31639 -0.31062 -0.30611 -0.30204 -0.29704 -0.29597 -0.28072 -0.26856 -0.24635 -0.22383 -0.17846</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.03154 0.01807 0.04146 0.08929 0.09637 0.09799 0.10620 0.11604 0.11961 0.12350 0.13198 0.14369 0.14732 0.16216 0.16640 0.17423 0.17791 0.18447 0.19347 0.20197 0.21188 0.22304 0.22400 0.23283 0.23991 0.26406 0.27111 0.28049 0.28150 0.28470 0.29404 0.30539 0.31028 0.32656 0.33752 0.34334 0.35885 0.37051 0.39086 0.39668 0.41855 0.41984 0.42536 0.44194 0.44819 0.45713 0.46525 0.49110 0.50039 0.51468 0.53393 0.54969 0.57935 0.60034 0.63480 0.67687 0.69721 0.72607 0.74542 0.74883 0.76431 0.82647 0.84442 0.87813 0.88905 0.91179 0.93494 0.96973 0.98342 1.00397 1.03866 1.04877 1.05473 1.06665 1.08845 1.10921 1.11963 1.14399 1.17870 1.19905 1.23456 1.24548 1.28008 1.34768 1.37648 1.47527 1.53448 1.67258 1.73604 22.36952 22.41414 22.51000 22.52896 22.59765 22.61939 22.65306 22.67340 22.71253 31.50810 41.51580 41.56276</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-18.79856 -18.74131 -14.04115 -10.03771 -9.94632 -9.93991 -9.93012 -9.90852 -9.89674 -9.89560 -9.89503 -9.89409 -1.00375 -0.92122 -0.87610 -0.76558 -0.70146 -0.66439 -0.64105 -0.61839 -0.56782 -0.54181 -0.50670 -0.48209 -0.46325 -0.43869 -0.42391 -0.40978 -0.40246 -0.39365 -0.38485 -0.37867 -0.37115 -0.35602 -0.31639 -0.31062 -0.30611 -0.30204 -0.29704 -0.29597 -0.28072 -0.26856 -0.24635 -0.22383 -0.17846 -0.03154 0.01807 0.04146 0.08929 0.09637 0.09799 0.10620 0.11604 0.11961 0.12350 0.13198 0.14369 0.14732 0.16216 0.16640 0.17423 0.17791 0.18447 0.19347 0.20197 0.21188 0.22304 0.22400 0.23283 0.23991 0.26406 0.27111 0.28049 0.28150 0.28470 0.29404 0.30539 0.31028 0.32656 0.33752 0.34334 0.35885 0.37051 0.39086 0.39668 0.41855 0.41984 0.42536 0.44194 0.44819 0.45713 0.46525 0.49110 0.50039 0.51468 0.53393 0.54969 0.57935 0.60034 0.63480 0.67687 0.69721 0.72607 0.74542 0.74883 0.76431 0.82647 0.84442 0.87813 0.88905 0.91179 0.93494 0.96973 0.98342 1.00397 1.03866 1.04877 1.05473 1.06665 1.08845 1.10921 1.11963 1.14399 1.17870 1.19905 1.23456 1.24548 1.28008 1.34768 1.37648 1.47527 1.53448 1.67258 1.73604 22.36952 22.41414 22.51000 22.52896 22.59765 22.61939 22.65306 22.67340 22.71253 31.50810 41.51580 41.56276</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="146">0.58056 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09291 0.08571 0.01353 -0.00875 0.00127 0.00816 -0.00733 0.02370 0.00471 -0.02775 -0.00304 0.03208 0.00015 -0.00448 0.00244 -0.01249 -0.00534 0.00360 -0.01622 -0.00185 0.01031 0.00187 0.01194 0.01549 -0.02644 -0.00599 0.00555 -0.01666 0.00975 -0.00202 0.00023 -0.00074 -0.00064 0.00131 -0.00454 0.05992 0.00609 -0.00693 0.00117 -0.00317 0.00369 0.00408 -0.00007 0.00302 0.00132 0.01858 -0.00162 -0.01000 -0.00118 -0.00020 -0.00511 -0.00323 0.00658 0.00323 0.01410 -0.01499 0.00276 -0.01952 -0.00025 0.00732 -0.01396 0.00782 -0.00514 -0.00891 -0.00787 -0.00850 -0.00376 0.00755 -0.01317 0.00401 0.00473 -0.00852 0.00605 0.00066 0.00167 -0.00004 0.00290 0.00096 -0.00014 -0.00353 0.00114 0.01214 -0.00304 0.00778 -0.00222 -0.00090 0.00340 -0.00303 -0.01271 0.01337 -0.01601 0.00628 0.01200 0.00496 0.00383 -0.00134 0.00556 -0.00144 -0.00991 0.00192 -0.00415 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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  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|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">1.13237 0.85935 0.94654 0.89547 0.98218 1.15572 1.28546 0.19751 0.37838 0.48355 1.13251 0.85919 0.97139 0.85891 1.25796 1.05110 1.07465 0.41766 0.26069 0.40760 1.15916 0.83109 0.82283 0.70416 0.95635 0.97884 1.16177 0.06510 0.08921 0.41683 1.17441 0.81408 0.73549 0.58035 0.83475 0.85671 0.88419 0.05856 0.15442 0.07122 1.17434 0.81413 0.72588 0.59106 0.89543 0.86847 0.85152 0.18440 0.02224 0.05897 1.17430 0.81418 0.72337 0.64357 0.88001 0.89051 0.88957 0.15276 0.17135 0.15483 1.17433 0.81422 0.72560 0.62633 0.86818 0.90395 0.87703 0.13052 0.18399 0.12976 1.17436 0.81421 0.72685 0.62723 0.88368 0.86519 0.88873 0.16713 0.14697 0.15104 1.17437 0.81420 0.74348 0.50246 0.89513 0.90992 0.79931 -0.01246 0.14473 0.26223 1.17439 0.81423 0.76181 0.45359 0.96832 0.81932 0.80471 0.06065 0.06242 0.23534 1.17447 0.81435 0.79610 0.14516 0.84821 0.83595 0.79707 0.06030 0.06510 0.16667 1.17438 0.81433 0.75178 0.66584 0.67465 0.97161 0.97960 0.06103 0.18862 0.20627 0.51348 0.20596 0.51789 0.24729 0.51318 0.23048 0.51320 0.27289 0.51462 0.25658 0.51325 0.25154 0.51468 0.26339 0.51604 0.26329 0.51377 0.26089 0.51094 0.21663 0.51057 0.24971 0.51054 0.24928 0.51347 0.25892</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.316517 -0.291672 -0.185334 -0.164186 -0.186458 -0.494433 -0.433899 -0.445387 -0.233371 -0.154796 0.296629 -0.488113 0.280566 0.234819 0.256341 0.213909 0.228804 0.235207 0.221935 0.220674 0.225343 0.272431 0.239713 0.240186 0.227609</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.35421385e-01 4.94286487e-01 1.42979820e-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">1.1067 1.2564 0.3634</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7133</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.9544 -73.9273 -71.5884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3099 -1.9895 -0.0377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8690 -5.1039 -2.7650 -6.3099 -1.9895 -0.0377</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.4226 13.2386 -5.5984 13.7915 16.2889 1.5317 -3.9967 -2.3577 2.0654 2.6062</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1801.4114 -518.6957 -265.8649 -37.5736 -35.2184 -9.2864 7.9573 -9.6741 -0.9476 -441.9988 -386.0566 -140.2678 -1.9143 -8.7709 6.0985</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">-555.237263</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.293E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.21E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.8503929,-3.7946466,-2.0557463,-4.6912407,-1.4791639,-0.0280144</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4354214 0.4942865 0.1429798</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="-2.52916074"
                        y3="0.74840101"
                        z3="0.16688623">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000047742 -0.000051756 0.000002065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000039750 -0.000128481 -0.000019028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002949 -0.000015445 0.000012731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000031387 -0.000004196 0.000002052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009825 -0.000028061 -0.000002013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018157 0.000037001 -0.000050781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000023621 -0.000016614 0.000021381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000040175 0.000012344 0.000005706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022507 -0.000007399 -0.000022909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016550 0.000020676 -0.000000194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000033930 0.000156042 0.000023591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000072463 0.000062749 0.000001262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000913 -0.000006791 0.000012929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001638 0.000018340 -0.000007708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002228 -0.000000630 0.000005348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007182 -0.000012573 0.000011824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004029 0.000005059 0.000002461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001781 0.000021056 0.000004748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012126 0.000016920 0.000003081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003281 0.000008467 -0.000004488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021834 0.000016925 -0.000000934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016585 -0.000007203 -0.000002518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011097 -0.000035007 0.000005426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012373 -0.000047095 -0.000000393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004098 -0.000014329 -0.000003640</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1037026"
                        y3="-1.51950598"
                        z3="-0.28360015"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.35046335"
                        y3="0.03978394"
                        z3="-0.10812544"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.70124606"
                        y3="-1.00242912"
                        z3="-0.3420397"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.45543158"
                        y3="0.60100722"
                        z3="-0.27768719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.78505274"
                        y3="-0.39385342"
                        z3="-1.26616816"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.48947836"
                        y3="-1.29816176"
                        z3="0.97468869"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.72309795"
                        y3="-0.32211592"
                        z3="0.95579549"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.42617575"
                        y3="1.67447034"
                        z3="0.06699629"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.09822099"
                        y3="1.36831072"
                        z3="0.12137994"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.68302704"
                        y3="-0.34683542"
                        z3="-0.09374785"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.96766875"
                        y3="0.41234714"
                        z3="0.19725767"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.19157417"
                        y3="-1.88839387"
                        z3="-0.74777744"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.38184562"
                        y3="1.0540108"
                        z3="-0.67008705"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.36671819"
                        y3="0.09004592"
                        z3="-2.16435289"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4922032"
                        y3="-1.1846003"
                        z3="-1.5770115"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.81541749"
                        y3="-2.35379264"
                        z3="0.98489145"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.84506084"
                        y3="-1.14522107"
                        z3="1.85669493"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.81072231"
                        y3="0.25592698"
                        z3="1.89166739"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.66739671"
                        y3="-0.88212413"
                        z3="0.81381362"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.74718175"
                        y3="2.69946035"
                        z3="0.27433654"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.68585775"
                        y3="2.09432665"
                        z3="0.33877445"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.17555318"
                        y3="-0.32776967"
                        z3="0.98829195"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.28887892"
                        y3="0.00116263"
                        z3="-0.7745285"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.47101137"
                        y3="1.36704958"
                        z3="0.40765123"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.10179999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H13NO2/c1-12-9(11)10-5-4-7-2-3-8(10)6-7/h4-5,7-8H,2-3,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,9,10,6,5,4,11,3,2,1/CRV:4.3,5.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s3s9;s1s2s3;s1;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143334</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H13NO2)]</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="-2.52916"
                        y3="0.7484"
                        z3="0.16689"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1037"
                        y3="-1.51951"
                        z3="-0.2836"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.35046"
                        y3="0.03978"
                        z3="-0.10813"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.70125"
                        y3="-1.00243"
                        z3="-0.34204"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.45543"
                        y3="0.60101"
                        z3="-0.27769"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.78505"
                        y3="-0.39385"
                        z3="-1.26617"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.48948"
                        y3="-1.29816"
                        z3="0.97469"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.7231"
                        y3="-0.32212"
                        z3="0.9558"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.42618"
                        y3="1.67447"
                        z3="0.0670"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.09822"
                        y3="1.36831"
                        z3="0.12138"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.68303"
                        y3="-0.34684"
                        z3="-0.09375"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.96767"
                        y3="0.41235"
                        z3="0.19726"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.19157"
                        y3="-1.88839"
                        z3="-0.74778"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.38185"
                        y3="1.05401"
                        z3="-0.67009"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.36672"
                        y3="0.09005"
                        z3="-2.16435"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4922"
                        y3="-1.1846"
                        z3="-1.57701"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.81542"
                        y3="-2.35379"
                        z3="0.98489"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.84506"
                        y3="-1.14522"
                        z3="1.8567"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.81072"
                        y3="0.25593"
                        z3="1.89167"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.6674"
                        y3="-0.88212"
                        z3="0.81381"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.74718"
                        y3="2.69946"
                        z3="0.27434"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.68586"
                        y3="2.09433"
                        z3="0.33877"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.17555"
                        y3="-0.32777"
                        z3="0.98829"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.28888"
                        y3="0.00116"
                        z3="-0.77453"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.47101"
                        y3="1.36705"
                        z3="0.40765"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C 9 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.10179999999997</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/C9H13NO2/c1-12-9(11)10-5-4-7-2-3-8(10)6-7/h4-5,7-8H,2-3,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,9,10,6,5,4,11,3,2,1/CRV:4.3,5.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s3s9;s1s2s3;s1;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;/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-23077.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=000143334-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000143334</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000147 0.000041 0.020072 0.004510</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.328945e-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">733.4645705181</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="-2.529161"
                                 y3="0.748401"
                                 z3="0.166886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.103703"
                                 y3="-1.519506"
                                 z3="-0.2836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.350463"
                                 y3="0.039784"
                                 z3="-0.108125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.701246"
                                 y3="-1.002429"
                                 z3="-0.34204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.455432"
                                 y3="0.601007"
                                 z3="-0.277687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.785053"
                                 y3="-0.393853"
                                 z3="-1.266168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.489478"
                                 y3="-1.298162"
                                 z3="0.974689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.723098"
                                 y3="-0.322116"
                                 z3="0.955795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.426176"
                                 y3="1.67447"
                                 z3="0.066996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.098221"
                                 y3="1.368311"
                                 z3="0.12138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.683027"
                                 y3="-0.346835"
                                 z3="-0.093748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.967669"
                                 y3="0.412347"
                                 z3="0.197258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.191574"
                                 y3="-1.888394"
                                 z3="-0.747777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.381846"
                                 y3="1.054011"
                                 z3="-0.670087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.366718"
                                 y3="0.090046"
                                 z3="-2.164353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.492203"
                                 y3="-1.1846"
                                 z3="-1.577011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.815417"
                                 y3="-2.353793"
                                 z3="0.984891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.845061"
                                 y3="-1.145221"
                                 z3="1.856695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.810722"
                                 y3="0.255927"
                                 z3="1.891667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.667397"
                                 y3="-0.882124"
                                 z3="0.813814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.747182"
                                 y3="2.69946"
                                 z3="0.274337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.685858"
                                 y3="2.094327"
                                 z3="0.338774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.175553"
                                 y3="-0.32777"
                                 z3="0.988292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.288879"
                                 y3="0.001163"
                                 z3="-0.774529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.471011"
                                 y3="1.36705"
                                 z3="0.407651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.10179999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO2/c1-12-9(11)10-5-4-7-2-3-8(10)6-7/h4-5,7-8H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,9,10,6,5,4,11,3,2,1/CRV:4.3,5.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s3s9;s1s2s3;s1;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.351033 0.000000 2.307487 2.352876 0.000000 3.709439 2.852810 1.499005 0.000000 5.006549 5.028153 2.866491 2.377460 0.000000 4.687305 4.165928 2.467698 1.548875 1.554429 0.000000 4.581531 3.813559 2.519518 1.562864 2.471509 2.434457 0.000000 5.417989 5.125217 3.272564 2.497016 1.563739 2.412922 1.573163 0.000000 4.063530 4.773306 2.420602 2.803323 1.526597 2.486781 3.108771 2.541324 0.000000 2.699907 3.654034 1.420906 2.489740 2.510867 2.806406 3.126309 3.231682 1.363875 0.000000 1.408338 1.260226 1.387591 2.485198 4.249598 3.661196 3.480139 4.529469 3.711961 2.482106 0.000000 1.477552 2.727205 3.649143 4.908279 6.443399 5.990441 5.771542 6.773565 5.541073 4.177450 2.425001 0.000000 3.897653 2.370619 2.102577 1.099692 3.397522 2.245341 2.236027 3.429869 3.857732 3.371984 2.513620 4.846215 0.000000 5.977786 6.071541 3.908272 3.394433 1.103374 2.236374 3.437886 2.229611 2.180116 3.392256 5.286537 7.428283 4.340693 0.000000 4.587590 4.262829 2.679424 2.226472 2.237384 1.102678 3.434498 3.427093 2.737308 2.909918 3.712036 5.842668 2.702198 2.687527 0.000000 5.656126 4.786170 3.426002 2.183086 2.208617 1.105425 2.743998 2.685572 3.466043 3.890120 4.509375 6.886815 2.544769 2.573976 1.799002 0.000000 5.400750 4.202928 3.408069 2.197341 3.276365 2.984888 1.104852 2.225408 4.149812 4.189090 4.174979 6.458791 2.419835 4.099485 4.011411 2.896272 0.000000 4.222160 3.662808 2.587283 2.208055 3.193461 3.346702 1.102995 2.239675 3.389893 3.144349 3.291334 5.323732 2.786149 4.201967 4.238731 3.808538 1.778280 0.000000 5.633094 5.659993 3.746862 3.320060 2.225176 3.383213 2.236454 1.103480 2.694189 3.424759 4.949644 6.988710 4.292402 2.743302 4.308592 3.769390 2.936582 2.414179 0.000000 6.440067 5.908990 4.224108 3.185675 2.204521 2.847447 2.223128 1.107009 3.480946 4.275855 5.453186 7.768528 3.941128 2.456038 3.886865 2.681160 2.371689 3.020331 1.786286 0.000000 4.701626 5.739363 3.408851 3.895881 2.282510 3.455890 4.066680 3.247571 1.093910 2.124718 4.602362 6.156001 4.951064 2.504309 3.591797 4.366746 5.103421 4.254321 3.117327 4.099513 0.000000 2.288849 3.931593 2.129168 3.460847 3.532383 3.856459 4.079884 4.223848 2.170445 1.090477 2.672208 3.690443 4.220491 4.318133 3.807342 4.951936 5.143891 3.891332 4.244675 5.294880 2.507992 0.000000 2.131539 2.707491 3.996066 5.099815 6.814345 6.373051 5.747558 6.898730 6.019727 4.679035 2.717326 1.103052 4.951897 7.859632 6.389875 7.195409 6.324279 5.160321 7.068580 7.864453 6.689742 4.297255 0.000000 2.131017 2.707109 3.994585 5.108384 6.789138 6.106586 6.175550 7.229547 6.014148 4.681708 2.715701 1.103004 4.862674 7.743347 5.824542 6.930590 6.775235 5.881741 7.588006 8.161211 6.694398 4.313066 1.796824 0.000000 2.052188 3.796601 4.359653 5.738354 7.002294 6.711243 6.553802 7.410057 5.915012 4.578191 3.310839 1.099580 5.802812 7.932646 6.505768 7.676988 7.327827 6.055729 7.514022 8.453250 6.360740 3.855004 1.815724 1.815591 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H13NO2</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="2.489973"
                                 y3="0.725837"
                                 z3="-0.158927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.026396"
                                 y3="-1.540291"
                                 z3="0.261923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.301158"
                                 y3="0.053933"
                                 z3="0.127651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.767608"
                                 y3="-0.971886"
                                 z3="0.356669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.49186"
                                 y3="0.664807"
                                 z3="0.334171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.83056"
                                 y3="-0.357241"
                                 z3="1.300788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.574276"
                                 y3="-1.23289"
                                 z3="-0.956232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.789061"
                                 y3="-0.234383"
                                 z3="-0.910179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.446052"
                                 y3="1.723963"
                                 z3="-0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.124697"
                                 y3="1.393926"
                                 z3="-0.077386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.626002"
                                 y3="-0.357232"
                                 z3="0.093917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.921531"
                                 y3="0.363486"
                                 z3="-0.208978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.270704"
                                 y3="-1.873251"
                                 z3="0.743902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.405651"
                                 y3="1.129035"
                                 z3="0.742719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.394312"
                                 y3="0.105115"
                                 z3="2.201795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.54935"
                                 y3="-1.139263"
                                 z3="1.606967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.920108"
                                 y3="-2.281977"
                                 z3="-0.978889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.935867"
                                 y3="-1.078673"
                                 z3="-1.842375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.875062"
                                 y3="0.359294"
                                 z3="-1.836365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.742279"
                                 y3="-0.77875"
                                 z3="-0.766968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.74975"
                                 y3="2.757788"
                                 z3="-0.193615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.670713"
                                 y3="2.108386"
                                 z3="-0.291883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.107601"
                                 y3="-0.368325"
                                 z3="-1.013064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.24456"
                                 y3="-0.068284"
                                 z3="0.75323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.44064"
                                 y3="1.311701"
                                 z3="-0.410196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.10179999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H13NO2/c1-12-9(11)10-5-4-7-2-3-8(10)6-7/h4-5,7-8H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,9,10,6,5,4,11,3,2,1/CRV:4.3,5.3,9.3,11.1/rA:25OO1NCCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s3s9;s1s2s3;s1;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1216476 0.6135190 0.5427321</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= 4851 NPrTT= 24601 LenC2= 4624 LenP2D= 16251.</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= 146 RedAO= T EigKep= 1.59D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25.</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">-554.963984873859</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-554.859863865338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.104121008521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.130428144300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270564278962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.142071584577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011643440278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.228056798326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085985213748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.236230675425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008173877099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237047293482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000816618057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237111787550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064494068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237114268527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002480976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237282977060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168708533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237283573902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000596842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237283516941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237283591957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237283597916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237283598404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237283598452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-555.237283598472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-555.237283598</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">5.525459263281e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.762385396840e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.211376163955e+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=59255278.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84544 IEndB=       84544 NGot=   402653184 MDV=   344986095</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986095 LenY=   344964338</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=  10731 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652784 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=59178128.</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= 10731 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.43D+02 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 6.49D+01 2.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 2.98D-01 7.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 1.27D-04 1.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 8.15D-09 9.55D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 7.09D-13 1.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 2.61D-16 1.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 347 with 78 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 107.51 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">145.166 -8.232 100.990 -0.770 -1.965 76.380</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">244.256 -38.066 193.912 -1.465 -9.031 120.245</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">PT908.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T12:23:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.79856 -18.74131 -14.04116 -10.03771 -9.94632 -9.93992 -9.93012 -9.90852 -9.89674 -9.89560 -9.89503 -9.89408 -1.00375 -0.92122 -0.87610 -0.76559 -0.70146 -0.66439 -0.64104 -0.61839 -0.56782 -0.54181 -0.50670 -0.48209 -0.46325 -0.43870 -0.42391 -0.40978 -0.40246 -0.39364 -0.38485 -0.37867 -0.37115 -0.35602 -0.31638 -0.31062 -0.30611 -0.30204 -0.29704 -0.29596 -0.28072 -0.26856 -0.24635 -0.22383 -0.17846</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.03153 0.01807 0.04145 0.08929 0.09637 0.09799 0.10620 0.11604 0.11962 0.12351 0.13199 0.14370 0.14732 0.16216 0.16640 0.17424 0.17791 0.18447 0.19347 0.20197 0.21188 0.22303 0.22400 0.23283 0.23991 0.26406 0.27111 0.28049 0.28151 0.28470 0.29404 0.30539 0.31028 0.32656 0.33752 0.34334 0.35886 0.37051 0.39087 0.39668 0.41855 0.41984 0.42537 0.44193 0.44819 0.45713 0.46525 0.49110 0.50038 0.51468 0.53393 0.54969 0.57935 0.60033 0.63480 0.67686 0.69721 0.72605 0.74542 0.74883 0.76431 0.82648 0.84442 0.87814 0.88905 0.91179 0.93494 0.96973 0.98341 1.00397 1.03866 1.04878 1.05473 1.06665 1.08845 1.10921 1.11963 1.14398 1.17871 1.19904 1.23456 1.24548 1.28008 1.34768 1.37648 1.47527 1.53447 1.67258 1.73604 22.36952 22.41414 22.51000 22.52896 22.59764 22.61939 22.65306 22.67340 22.71253 31.50810 41.51579 41.56275</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.316515 -0.291684 -0.185346 -0.164392 -0.186624 -0.494238 -0.433814 -0.445310 -0.233358 -0.154759 0.296650 -0.488112 0.280579 0.234830 0.256319 0.213897 0.228798 0.235198 0.221926 0.220667 0.225349 0.272429 0.239713 0.240187 0.227609</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.316515 -0.291684 -0.185346 0.116187 0.048205 -0.024022 0.030183 -0.002717 -0.008009 0.117670 0.296650 0.219398</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.27391929e-01 5.04409183e-01 -1.31175179e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.45165886e+02 -8.23204407e+00 1.00990008e+02 -7.69769339e-01 -1.96452906e+00 7.63797868e+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">0.0009 0.0009 0.0011 14.2127 18.3341 26.1972 63.8798 80.7692 95.8072</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">63.3884 80.7014 95.7697 135.0663 157.7107 183.6768 286.6005 296.1199 329.9112 390.7513 414.3948 498.0518 543.6957 585.4458 645.4195 686.8874 707.0685 740.0019 747.2491 791.1009 828.1184 862.6922 880.8861 887.5933 941.5363 947.2093 963.7884 972.2459 1002.7692 1053.5405 1068.0445 1078.7684 1107.8169 1118.2908 1143.3756 1147.0962 1157.7074 1196.3095 1204.2332 1224.0942 1269.4486 1283.3957 1299.5590 1305.7698 1309.4831 1317.0400 1349.8902 1399.2488 1433.3709 1451.2494 1457.7627 1458.6231 1469.3976 1478.8315 1633.4716 1647.6659 2990.7053 3002.2551 3013.3138 3018.1057 3049.0676 3061.5103 3085.6285 3091.0879 3100.5291 3103.7151 3141.8542 3157.8549 3209.0417</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">3.2796 1.3576 3.2649 2.4356 3.1438 3.1471 3.5612 3.6427 3.7323 2.8925 2.2420 4.4853 5.1211 3.7267 4.5186 10.6108 2.0469 4.1608 1.9480 1.7311 2.6803 4.7000 3.0171 2.3245 1.4061 2.2684 2.0939 1.8533 2.5591 2.0441 2.6132 2.0279 1.4301 1.2532 1.2339 1.4037 1.3497 1.4028 1.6256 1.2194 2.2665 1.3420 1.6189 1.9536 1.9465 1.4965 1.5778 1.7471 1.2571 1.0502 1.0914 1.0807 1.0551 1.0995 10.0624 6.6652 1.0632 1.0295 1.0612 1.0633 1.0871 1.1010 1.1028 1.1043 1.0895 1.1047 1.1046 1.0898 1.0976</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0078 0.0052 0.0176 0.0262 0.0461 0.0626 0.1723 0.1882 0.2393 0.2602 0.2268 0.6555 0.8919 0.7526 1.1090 2.9496 0.6029 1.3424 0.6409 0.6383 1.0830 2.0609 1.3794 1.0790 0.7344 1.1991 1.1460 1.0322 1.5161 1.3368 1.7563 1.3905 1.0341 0.9234 0.9504 1.0883 1.0658 1.1828 1.3890 1.0766 2.1520 1.3023 1.6109 1.9625 1.9665 1.5294 1.6939 2.0154 1.5217 1.3032 1.3665 1.3546 1.3423 1.4167 15.8188 10.6610 5.6026 5.4671 5.6770 5.7065 5.9545 6.0798 6.1861 6.2168 6.1710 6.2699 6.4241 6.4029 6.6598</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.6406 0.0131 4.7811 3.4021 3.2354 2.4403 4.2818 16.6290 8.7252 1.4306 0.3217 5.9308 3.1090 3.2499 3.3047 11.8287 35.8341 8.4091 26.8167 7.8086 15.3349 6.3378 5.3855 17.9191 2.5613 15.4629 0.7400 8.3755 7.3542 83.7108 122.0036 24.3606 3.3139 0.0713 7.9814 79.5762 8.9645 44.0823 19.1541 1.9210 82.2271 4.2703 1.8438 144.6682 114.6786 28.6981 43.9321 17.8085 96.1632 12.9762 16.5560 4.7102 11.2250 8.9118 532.1194 3.8734 49.0756 51.1660 28.4233 40.0261 60.5441 7.5079 22.0329 36.7156 15.9047 30.1125 17.7145 9.0955 6.4098</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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