<?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">000288030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.80283"
                        y3="-1.62417"
                        z3="1.16339"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.33641"
                        y3="0.53498"
                        z3="0.87347"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.00721"
                        y3="2.11722"
                        z3="-0.70097"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.88573"
                        y3="2.1775"
                        z3="-1.38202"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.69014"
                        y3="0.05182"
                        z3="-0.7192"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.96385"
                        y3="-0.67595"
                        z3="-0.83469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.42843"
                        y3="-0.45915"
                        z3="-0.07692"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.65297"
                        y3="0.2736"
                        z3="-0.10039"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.77279"
                        y3="-0.16218"
                        z3="-2.02063"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.38478"
                        y3="-1.70676"
                        z3="0.61015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.77641"
                        y3="-0.4428"
                        z3="0.45553"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.79012"
                        y3="-0.26636"
                        z3="0.54502"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.51883"
                        y3="-2.20119"
                        z3="1.2259"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.73427"
                        y3="-1.48582"
                        z3="1.19532"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.74871"
                        y3="1.55881"
                        z3="-0.77739"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.77388"
                        y3="-1.78357"
                        z3="-0.94339"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.65659"
                        y3="1.00192"
                        z3="-1.13322"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.2006"
                        y3="-0.23216"
                        z3="-2.95719"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.69518"
                        y3="-0.74198"
                        z3="-2.15878"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.07023"
                        y3="0.89169"
                        z3="-1.89906"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.55143"
                        y3="-2.26289"
                        z3="0.67029"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.7231"
                        y3="0.30766"
                        z3="0.51719"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.47795"
                        y3="-3.15871"
                        z3="1.75005"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.6140"
                        y3="-1.89387"
                        z3="1.68547"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.29667"
                        y3="-1.55584"
                        z3="2.02374"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.04711"
                        y3="2.99687"
                        z3="-1.16757"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C10H11NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11129999999991</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/C10H11NO4/c1-6(9(12)13)11-8-5-3-2-4-7(8)10(14)15/h2-6,11-12,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,13,12,10,6,8,7,11,15,5,1,2,3,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:26OO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s7;s1s2s6;s8;s10;s12s13;s3s4s8;s6;s5;s9;s9;s9;s10;s12;s13;s14;s1;s3;/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-16986.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=000288030.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 25 11 15 26 15 6 7 17 9 11 16 8 10 12 15 18 19 20 13 21 14 22 14 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3775 0.9944 1.2018 1.379 0.9965 1.2219 1.4715 1.3874 1.0369 1.5247 1.5425 1.129 1.4272 1.425 1.4146 1.4558 1.0997 1.0982 1.1018 1.3819 1.0906 1.3831 1.0958 1.4107 1.0924 1.0866</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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">11 15 6 6 7 5 5 5 9 9 11 5 5 8 7 7 12 6 6 6 18 18 19 7 7 13 1 1 2 8 8 14 10 10 14 12 12 13 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">25 26 7 17 17 9 11 16 11 16 16 8 10 10 12 15 15 18 19 20 19 20 20 13 21 21 2 6 6 14 22 22 14 23 23 13 24 24 4 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">113.2799 111.5951 123.5084 116.7325 119.75 110.7094 108.3957 110.3103 108.6735 110.1786 108.5091 119.673 121.3978 118.9291 119.0923 121.1534 119.7541 111.4017 111.4419 112.3157 107.2335 107.1756 106.9864 120.1958 119.9578 119.8316 120.672 108.078 131.2488 121.2364 118.2216 120.5419 121.0627 119.783 119.1537 119.4771 120.6964 119.8258 117.836 113.0638 129.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">25 25 26 26 7 7 7 17 17 17 6 6 17 17 5 5 5 11 11 11 16 16 16 5 5 9 9 16 16 5 5 10 10 5 5 8 8 7 7 15 15 7 7 12 12 7 7 21 21 8 8 22 22 10 10 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">11 11 15 15 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">2 6 4 8 9 11 16 9 11 16 8 10 8 10 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 12 15 12 15 13 21 13 21 14 22 14 22 3 4 3 4 14 23 14 23 13 24 13 24 12 24 12 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">1.4149 -178.946 -0.3244 179.7602 156.7724 -84.1198 34.5539 -24.3316 94.7763 -146.55 -175.2656 4.7092 5.87 -174.1552 -56.4672 -176.1894 63.779 -175.4072 64.8706 -55.161 65.8282 -53.894 -173.9256 109.5944 -70.8184 -130.0226 49.5646 -10.213 169.3742 179.2576 -0.5917 -0.7178 179.4329 -179.1073 2.293 0.8677 -177.732 0.0337 -179.9316 179.8851 -0.0802 179.7519 -0.1518 -0.0964 179.9999 -0.3304 179.9506 178.271 -1.4479 0.5123 -179.7994 -179.5233 0.165 -0.3658 179.9432 179.3549 -0.3361</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">134</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5837 LenP2D= 19847.</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= 172 RedAO= T EigKep= 5.79D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 18 out of a maximum of 134</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00057 0.00383 0.00482 0.01140 0.01428 0.01685 0.01747 0.01825 0.01969 0.01981 0.02000 0.02035 0.02081 0.02128 0.02160 0.02217 0.03705 0.04162 0.04870 0.05261 0.05638 0.05746 0.06066 0.06153 0.13974 0.15459 0.15880 0.15968 0.16000 0.16001 0.16010 0.16032 0.16171 0.16385 0.17151 0.18434 0.21164 0.22075 0.22525 0.23306 0.24226 0.24782 0.25167 0.25661 0.28588 0.29253 0.30776 0.30999 0.33473 0.33710 0.33852 0.34168 0.34547 0.34815 0.35223 0.36017 0.36820 0.38731 0.41234 0.41670 0.42032 0.42808 0.45092 0.47078 0.48161 0.48503 0.48825 0.49416 0.50750 0.72625 0.79415 1.00393</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.85195971D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00419824 0.00002630 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001894 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="124">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="124">2.65736 1.88239 2.35307 2.65006 1.87907 2.40582 2.75379 2.61404 1.95146 2.92388 2.91760 2.08979 2.73672 2.70641 2.69047 2.76976 2.08509 2.08398 2.08705 2.65135 2.06749 2.64985 2.06638 2.68485 2.07162 2.06737 1.91162 1.88525 2.17033 2.09035 2.02011 1.91518 1.95469 1.93070 1.88910 1.90264 1.87007 2.10284 2.12233 2.05797 2.09083 2.09508 2.09727 1.91393 1.93061 1.92839 1.89474 1.90079 1.89474 2.10838 2.09448 2.08030 2.14042 1.92584 2.21643 2.11786 2.05707 2.10826 2.11612 2.07684 2.09022 2.07517 2.10462 2.10338 2.08505 1.99319 2.20495 -0.02214 3.08773 -0.00717 3.13403 2.92747 -1.25732 0.82756 -0.29187 1.80653 -2.39178 3.14130 -0.01105 0.07462 -3.07773 -1.04793 -3.13719 1.04742 3.09743 1.00817 -1.09040 1.06894 -1.02032 -3.11889 2.42805 -0.74700 -1.74161 1.36653 0.30790 -2.86714 3.12337 -0.02246 -0.00786 3.12949 -3.12007 0.03012 0.01104 -3.12196 -0.00083 3.14000 -3.13818 0.00266 -3.14053 0.00065 -0.00319 3.13798 -0.00559 3.14112 3.12748 -0.00900 0.00651 -3.14153 -3.13431 0.00085 -0.00335 -3.13850 3.13309 -0.00207</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="124">0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="124">0.00010 -0.00001 -0.00007 0.00004 0.00000 0.00003 -0.00026 -0.00006 -0.00002 0.00021 -0.00015 0.00004 0.00000 -0.00002 0.00002 -0.00006 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00026 0.00023 -0.00005 0.00011 0.00040 0.00024 -0.00006 -0.00055 -0.00017 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00006 -0.00009 0.00011 0.00005 -0.00016 0.00014 0.00005 0.00006 -0.00011 -0.00002 -0.00045 0.00045 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00002 -0.00066 -0.00131 -0.00010 0.00005 0.00188 0.00214 0.00235 0.00048 0.00073 0.00095 -0.00115 -0.00115 0.00020 0.00019 -0.00064 -0.00060 -0.00080 -0.00115 -0.00112 -0.00132 -0.00063 -0.00059 -0.00079 0.01139 0.01069 0.01173 0.01104 0.01096 0.01027 0.00014 0.00002 0.00014 0.00003 -0.00019 -0.00035 -0.00020 -0.00035 -0.00001 -0.00004 0.00011 0.00007 0.00008 0.00025 -0.00003 0.00014 0.00012 0.00006 0.00027 0.00022 -0.00008 -0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00008 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="124">-0.00003 -0.00004 0.00000 -0.00006 0.00000 0.00001 -0.00008 0.00001 -0.00001 0.00004 0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00009 0.00005 0.00000 -0.00002 0.00002 0.00006 -0.00003 0.00000 -0.00006 0.00004 -0.00001 0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00007 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00013 -0.00009 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00009 -0.00009 0.00005 -0.00008 -0.00026 -0.00031 -0.00035 -0.00026 -0.00031 -0.00035 0.00005 0.00001 0.00005 0.00001 -0.00021 -0.00019 -0.00024 -0.00017 -0.00015 -0.00020 -0.00015 -0.00013 -0.00018 0.00067 0.00067 0.00069 0.00069 0.00070 0.00070 0.00000 -0.00010 0.00004 -0.00006 0.00000 0.00001 -0.00004 -0.00003 -0.00005 -0.00005 0.00005 0.00004 0.00004 -0.00011 -0.00006 -0.00020 0.00004 0.00002 0.00003 0.00001 0.00005 0.00002 0.00005 0.00003 -0.00004 -0.00002 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="124">0.00007 -0.00006 -0.00007 -0.00002 0.00000 0.00003 -0.00034 -0.00005 -0.00004 0.00025 -0.00011 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00002 -0.00027 0.00021 -0.00003 0.00017 0.00036 0.00024 -0.00012 -0.00051 -0.00018 0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00009 -0.00008 0.00018 0.00004 -0.00020 0.00015 0.00006 0.00004 -0.00010 0.00011 -0.00054 0.00041 0.00002 0.00000 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00075 -0.00140 -0.00006 -0.00003 0.00162 0.00182 0.00200 0.00022 0.00042 0.00060 -0.00109 -0.00114 0.00025 0.00020 -0.00085 -0.00080 -0.00105 -0.00133 -0.00127 -0.00152 -0.00078 -0.00072 -0.00097 0.01206 0.01137 0.01242 0.01172 0.01166 0.01097 0.00013 -0.00008 0.00018 -0.00003 -0.00019 -0.00033 -0.00024 -0.00038 -0.00005 -0.00010 0.00016 0.00012 0.00012 0.00015 -0.00009 -0.00007 0.00016 0.00008 0.00031 0.00023 -0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00004 0.00006 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="124">2.65743 1.88233 2.35300 2.65004 1.87907 2.40585 2.75345 2.61399 1.95142 2.92412 2.91749 2.08985 2.73671 2.70641 2.69047 2.76975 2.08509 2.08394 2.08708 2.65135 2.06751 2.64985 2.06639 2.68485 2.07162 2.06737 1.91155 1.88527 2.17006 2.09055 2.02008 1.91535 1.95505 1.93094 1.88898 1.90213 1.86990 2.10289 2.12232 2.05793 2.09083 2.09507 2.09728 1.91384 1.93053 1.92857 1.89479 1.90059 1.89489 2.10844 2.09452 2.08020 2.14053 1.92530 2.21684 2.11787 2.05707 2.10824 2.11607 2.07689 2.09022 2.07517 2.10463 2.10336 2.08505 1.99319 2.20494 -0.02289 3.08633 -0.00723 3.13400 2.92910 -1.25550 0.82956 -0.29165 1.80695 -2.39118 3.14020 -0.01219 0.07487 -3.07753 -1.04878 -3.13799 1.04637 3.09610 1.00690 -1.09192 1.06816 -1.02104 -3.11986 2.44010 -0.73563 -1.72920 1.37825 0.31956 -2.85618 3.12350 -0.02254 -0.00768 3.12946 -3.12026 0.02978 0.01080 -3.12234 -0.00088 3.13991 -3.13802 0.00277 -3.14041 0.00079 -0.00328 3.13792 -0.00543 3.14120 3.12778 -0.00877 0.00648 -3.14154 -3.13429 0.00088 -0.00337 -3.13854 3.13315 -0.00202</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">0.000023 0.000007 0.022139 0.004198</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.758427e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 25 11 15 26 15 6 7 17 9 11 16 8 10 12 15 18 19 20 13 21 14 22 14 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4062 0.9961 1.2452 1.4024 0.9944 1.2731 1.4572 1.3833 1.0327 1.5472 1.5439 1.1059 1.4482 1.4322 1.4237 1.4657 1.1034 1.1028 1.1044 1.403 1.0941 1.4022 1.0935 1.4208 1.0963 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">11 15 6 6 7 5 5 5 9 9 11 5 5 8 7 7 12 6 6 6 18 18 19 7 7 13 1 1 2 8 8 14 10 10 14 12 12 13 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">25 26 7 17 17 9 11 16 11 16 16 8 10 10 12 15 15 18 19 20 19 20 20 13 21 21 2 6 6 14 22 22 14 23 23 13 24 24 4 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">109.5275 108.0171 124.3506 119.7681 115.7436 109.7317 111.9955 110.621 108.2375 109.0133 107.1472 120.4841 121.6003 117.9128 119.7956 120.0394 120.1646 109.6602 110.6157 110.4886 108.5609 108.9073 108.5604 120.8012 120.0047 119.1923 122.637 110.3423 126.9922 121.3442 117.8613 120.7944 121.2446 118.9942 119.7606 118.8983 120.5858 120.5148 119.4648 114.2011 126.3341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">25 25 26 26 7 7 7 17 17 17 6 6 17 17 5 5 5 11 11 11 16 16 16 5 5 9 9 16 16 5 5 10 10 5 5 8 8 7 7 15 15 7 7 12 12 7 7 21 21 8 8 22 22 10 10 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">11 11 15 15 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">2 6 4 8 9 11 16 9 11 16 8 10 8 10 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 12 15 12 15 13 21 13 21 14 22 14 22 3 4 3 4 14 23 14 23 13 24 13 24 12 24 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-1.2683 176.9137 -0.4108 179.5669 167.7318 -72.0391 47.4158 -16.7228 103.5064 -137.0388 179.983 -0.6332 4.2755 -176.3407 -60.0422 -179.7478 60.0128 177.4695 57.7639 -62.4755 61.2457 -58.4599 -178.6993 139.1167 -42.8 -99.7871 78.2962 17.6414 -164.2753 178.9557 -1.2871 -0.4504 179.3068 -178.7668 1.7257 0.6323 -178.8752 -0.0476 179.909 -179.8044 0.1522 -179.9389 0.037 -0.1826 179.7932 -0.3202 179.9729 179.1912 -0.5156 0.3728 -179.9962 -179.5825 0.0485 -0.1917 -179.823 179.513</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="2.802832"
                                 y3="-1.624169"
                                 z3="1.163387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.336411"
                                 y3="0.534981"
                                 z3="0.873467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.007213"
                                 y3="2.117217"
                                 z3="-0.70097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.885729"
                                 y3="2.177502"
                                 z3="-1.382019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.690136"
                                 y3="0.05182"
                                 z3="-0.719202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.963847"
                                 y3="-0.675946"
                                 z3="-0.834687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.428434"
                                 y3="-0.459148"
                                 z3="-0.076922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.652965"
                                 y3="0.273601"
                                 z3="-0.100389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.772793"
                                 y3="-0.162176"
                                 z3="-2.02063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.384777"
                                 y3="-1.706763"
                                 z3="0.61015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.776409"
                                 y3="-0.442795"
                                 z3="0.455525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.790116"
                                 y3="-0.266358"
                                 z3="0.545023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.518826"
                                 y3="-2.201185"
                                 z3="1.225902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.734273"
                                 y3="-1.485818"
                                 z3="1.195324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.748705"
                                 y3="1.558805"
                                 z3="-0.777394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.773875"
                                 y3="-1.783566"
                                 z3="-0.943391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.65659"
                                 y3="1.001923"
                                 z3="-1.133225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.200605"
                                 y3="-0.232159"
                                 z3="-2.957185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.695175"
                                 y3="-0.74198"
                                 z3="-2.158783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.070229"
                                 y3="0.891691"
                                 z3="-1.899055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.551429"
                                 y3="-2.262894"
                                 z3="0.670292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.723104"
                                 y3="0.307658"
                                 z3="0.517186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.477953"
                                 y3="-3.158708"
                                 z3="1.750052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.613998"
                                 y3="-1.893867"
                                 z3="1.685471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.296673"
                                 y3="-1.555839"
                                 z3="2.023743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.047111"
                                 y3="2.996873"
                                 z3="-1.16757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO4/c1-6(9(12)13)11-8-5-3-2-4-7(8)10(14)15/h2-6,11-12,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,13,12,10,6,8,7,11,15,5,1,2,3,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:26OO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s7;s1s2s6;s8;s10;s12s13;s3s4s8;s6;s5;s9;s9;s9;s10;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.242920 0.000000 7.157543 6.724871 0.000000 5.876842 5.060786 2.228936 0.000000 3.288855 3.126149 4.235161 2.727856 0.000000 2.365443 2.503611 5.703602 4.069622 1.471503 0.000000 3.651947 4.008190 3.698269 2.977301 1.387375 2.518773 0.000000 5.005276 5.090244 2.365080 2.419931 2.433565 3.810795 1.427217 0.000000 3.503754 3.029767 6.351819 4.389385 2.465151 1.524734 3.756867 4.844023 0.000000 3.236316 4.352240 4.818613 4.393996 2.452596 2.943836 1.424962 2.456625 4.390558 0.000000 1.377466 1.201800 6.429730 4.863515 2.444824 1.542486 3.248813 4.521241 2.492008 3.408023 0.000000 5.788531 6.187435 2.698344 3.648648 3.716404 4.967044 2.449801 1.414647 6.126939 2.804401 5.570040 0.000000 4.360457 5.584276 4.957492 5.135656 3.706612 4.324511 2.433310 2.810980 5.754609 1.381908 4.704727 2.413158 0.000000 5.538925 6.406280 4.080722 4.845588 4.213825 5.181618 2.826580 2.437961 6.513230 2.431332 5.657103 1.383146 1.410672 0.000000 5.883404 5.443525 1.378951 1.221919 2.867462 4.333640 2.511157 1.455765 4.995133 3.801251 5.099328 2.482850 4.266563 3.759347 0.000000 2.350037 3.334389 6.175247 4.791237 2.143220 1.129039 2.712013 4.084828 2.187964 2.660670 2.181675 5.034611 3.965113 4.998615 4.858762 0.000000 4.095991 3.380279 3.854112 1.955155 1.036936 2.147857 2.104229 2.632726 2.573117 3.385378 3.017444 4.037925 4.534073 4.807177 2.494429 3.007210 0.000000 4.390841 4.068471 6.142592 4.220553 2.714909 2.181284 3.906313 4.823596 1.099742 4.645916 3.467349 6.097042 5.933755 6.570237 4.853462 2.577659 2.689567 0.000000 3.551246 3.309665 7.431166 5.487387 3.425313 2.180616 4.627990 5.819879 1.098202 5.024321 2.787158 7.042427 6.385231 7.289796 6.069405 2.500694 3.650475 1.769492 0.000000 3.972355 2.808019 6.314477 4.191687 2.786087 2.194185 4.169602 5.091738 1.101764 4.998514 2.722357 6.454319 6.355365 6.994282 4.992523 3.122631 2.534620 1.771701 1.768303 0.000000 2.391637 3.952912 5.807725 5.098482 2.703301 2.603515 2.184482 3.447769 4.072903 1.090587 2.882607 3.894582 2.144403 3.416920 4.689541 2.080409 3.731322 4.472388 4.494439 4.785113 0.000000 6.836474 7.072154 2.295846 3.892813 4.590294 5.927601 3.434502 2.160563 6.989845 3.900123 6.542985 1.095781 3.414002 2.157363 2.671995 6.059974 4.731552 6.888613 7.955716 7.233857 4.990272 0.000000 4.585205 6.131055 6.015108 6.215765 4.594052 4.969001 3.424463 3.903269 6.423869 2.145357 5.210718 3.396992 1.092362 2.164399 5.358752 4.440725 5.493670 6.652410 6.919597 7.099836 2.467135 4.310030 0.000000 6.443680 7.407215 4.706600 5.781781 5.300351 6.240744 3.913089 3.425327 7.584526 3.408694 6.667509 2.151323 2.166886 1.086584 4.633138 5.996020 5.879504 7.623984 8.338414 8.080040 4.303202 2.494696 2.483280 0.000000 0.994364 2.386680 7.788092 6.559690 4.111247 3.274333 4.414968 5.688383 4.309722 3.946403 1.992197 6.395184 4.923622 6.087979 6.557684 3.342852 4.845475 5.269074 4.279567 4.629257 3.141357 7.417520 5.043922 6.927197 0.000000 7.810840 7.139755 0.996545 2.321407 4.779266 6.221745 4.471137 3.240174 6.676720 5.689684 6.955511 3.694279 5.923189 5.076973 1.976394 6.792993 4.206947 6.416221 7.773027 6.510661 6.632675 3.244572 6.990419 5.690390 8.435358 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8752016 0.4250576 0.3192305</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="172">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="172">1.13232 0.85943 0.95105 0.87372 1.22583 1.16511 1.07448 0.47378 0.37887 0.29136 1.13246 0.85920 0.97695 0.82018 1.05259 1.14747 1.21158 0.32071 0.27907 0.38319 1.13228 0.85947 0.94704 0.88131 1.13986 1.08750 1.24303 0.35806 0.31679 0.48206 1.13241 0.85929 0.96439 0.85001 1.17311 1.18497 1.06389 0.33470 0.37500 0.34721 1.15909 0.83116 0.81244 0.76348 0.94884 1.02832 1.14261 0.12702 0.22422 0.40233 1.17432 0.81415 0.73200 0.58982 0.80610 0.92646 0.87281 0.02376 0.15845 0.04725 1.17440 0.81389 0.76865 0.32756 0.86492 0.90330 0.80464 -0.07438 -0.01926 0.10324 1.17418 0.81396 0.74412 0.43834 0.91624 0.87531 0.87495 -0.08362 0.03024 0.17226 1.17418 0.81431 0.72232 0.71865 0.91769 0.93138 0.88504 0.20692 0.21876 0.17120 1.17427 0.81409 0.74933 0.50928 0.94901 0.87954 0.82985 0.12931 0.12699 0.20323 1.17463 0.81386 0.81272 0.21538 0.78140 0.80193 0.86947 0.14915 0.07332 0.11446 1.17439 0.81398 0.75660 0.55317 0.92911 0.90182 0.78382 0.15735 0.07343 0.15403 1.17442 0.81406 0.75828 0.53168 0.91503 0.90043 0.79397 -0.02044 0.16079 0.20615 1.17432 0.81417 0.74938 0.51482 0.91914 0.89243 0.83103 0.10843 0.04505 0.21231 1.17453 0.81382 0.80579 0.18363 0.79328 0.89461 0.80019 0.09048 0.13976 0.15944 0.50314 0.23949 0.46968 0.16242 0.50915 0.24566 0.51078 0.25553 0.50792 0.24706 0.51442 0.20534 0.51124 0.21229 0.51805 0.25295 0.51916 0.24561 0.47136 0.15232 0.46949 0.14724</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3113 -2.0975 -0.0740</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1218</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.5159 -83.1616 -82.6976</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.1809 -1.2758 -5.7309</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9425 -0.7032 -0.2393 -10.1809 -1.2758 -5.7309</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.8639 57.1091 22.3209 -23.6850 2.7049 5.0698 18.9794 2.4626 11.6202 3.5494</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2630.0512 -943.5178 -633.9195 19.4652 72.8189 72.1374 171.9871 117.0062 203.2295 -541.8978 -473.8310 -256.9599 -27.6559 49.9618 12.6296</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.297821"
                                 y3="-1.804552"
                                 z3="0.836057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.78808"
                                 y3="0.431089"
                                 z3="1.234437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.043523"
                                 y3="2.157001"
                                 z3="-0.801851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.847826"
                                 y3="2.090816"
                                 z3="-1.521781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.64556"
                                 y3="-0.011727"
                                 z3="-0.794353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.933941"
                                 y3="-0.691753"
                                 z3="-0.828916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.460735"
                                 y3="-0.470296"
                                 z3="-0.102024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.702515"
                                 y3="0.274523"
                                 z3="-0.125072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.823947"
                                 y3="-0.068952"
                                 z3="-1.930726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.425349"
                                 y3="-1.691773"
                                 z3="0.644876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.682514"
                                 y3="-0.581052"
                                 z3="0.516853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.838606"
                                 y3="-0.222372"
                                 z3="0.574507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.564988"
                                 y3="-2.154354"
                                 z3="1.319966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.78482"
                                 y3="-1.426525"
                                 z3="1.291022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.786383"
                                 y3="1.538508"
                                 z3="-0.862343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.800194"
                                 y3="-1.769031"
                                 z3="-1.039955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.538321"
                                 y3="0.90712"
                                 z3="-1.253289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.330228"
                                 y3="-0.176468"
                                 z3="-2.91161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.802181"
                                 y3="-0.576354"
                                 z3="-1.972622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.992746"
                                 y3="1.004012"
                                 z3="-1.730732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.500306"
                                 y3="-2.272318"
                                 z3="0.70068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.759436"
                                 y3="0.36617"
                                 z3="0.537137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.504842"
                                 y3="-3.093406"
                                 z3="1.88241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.665425"
                                 y3="-1.796859"
                                 z3="1.824154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.817954"
                                 y3="-1.705532"
                                 z3="1.679804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.995547"
                                 y3="3.002785"
                                 z3="-1.322529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO4/c1-6(9(12)13)11-8-5-3-2-4-7(8)10(14)15/h2-6,11-12,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,13,12,10,6,8,7,11,15,5,1,2,3,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:26OO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s7;s1s2s6;s8;s10;s12s13;s3s4s8;s6;s5;s9;s9;s9;s10;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.327366 0.000000 7.654364 6.413489 0.000000 6.157896 4.855023 2.311658 0.000000 3.592624 2.983700 4.279343 2.679560 0.000000 2.422937 2.499551 5.735092 3.995120 1.457243 0.000000 4.097192 3.626765 3.750099 2.953784 1.383290 2.512347 0.000000 5.499971 4.694489 2.408331 2.445447 2.458319 3.827911 1.448207 0.000000 3.300296 3.204619 6.376239 4.279457 2.457638 1.547248 3.780788 4.885409 0.000000 3.729780 3.896184 4.874517 4.379597 2.457799 2.956070 1.432173 2.467852 4.452549 0.000000 1.406217 1.245191 6.482547 4.874240 2.488488 1.543927 3.205509 4.513597 2.504575 3.302863 0.000000 6.342510 5.702816 2.756406 3.702495 3.749341 4.996711 2.484639 1.423734 6.193887 2.826287 5.533059 0.000000 4.899330 5.063697 5.027520 5.158616 3.734664 4.358830 2.465255 2.829575 5.846251 1.403035 4.600168 2.431124 0.000000 6.111335 5.874618 4.157970 4.902601 4.256518 5.225010 2.873382 2.463792 6.609155 2.460684 5.586224 1.402238 1.420761 0.000000 6.317416 5.152531 1.402353 1.273103 2.884822 4.337741 2.524028 1.465694 4.998050 3.815604 5.134760 2.504478 4.295197 3.798063 0.000000 2.400743 3.315011 6.239553 4.705591 2.116983 1.105871 2.770961 4.157174 2.175272 2.792430 2.147890 5.149476 4.128214 5.154912 4.882099 0.000000 4.396973 3.387743 3.820420 1.842453 1.032667 2.164311 2.054458 2.587354 2.575989 3.359454 3.153668 4.002528 4.518647 4.791940 2.440439 2.966414 0.000000 4.199036 4.215265 6.226826 4.143939 2.710724 2.181783 3.971093 4.922520 1.103382 4.747414 3.470180 6.234738 6.082021 6.737097 4.907863 2.514017 2.671164 0.000000 3.106691 3.511207 7.463618 5.379556 3.416340 2.193559 4.656483 5.868485 1.102794 5.095828 2.729682 7.121321 6.491357 7.400185 6.077615 2.510039 3.656626 1.791159 0.000000 3.817002 3.026938 6.215203 3.996849 2.723566 2.193162 4.093018 5.015553 1.104419 4.959247 2.767726 6.389273 6.328899 6.958360 4.886702 3.096630 2.502307 1.796367 1.791997 0.000000 2.839581 3.581510 5.868151 5.078753 2.714128 2.625482 2.194360 3.467086 4.144686 1.094067 2.766984 3.920017 2.159368 3.443243 4.711091 2.229981 3.732058 4.559587 4.574408 4.781041 0.000000 7.389605 6.584862 2.347870 3.961188 4.617321 5.949776 3.462604 2.162832 7.044189 3.919550 6.511249 1.093484 3.432414 2.175311 2.688095 6.160827 4.687106 7.019424 8.022798 7.151365 5.013359 0.000000 5.081493 5.592058 6.094224 6.236693 4.613678 4.994442 3.450919 3.925812 6.513504 2.159021 5.070564 3.425254 1.096256 2.183248 5.391434 4.606240 5.478259 6.796978 7.025761 7.076151 2.468054 4.342996 0.000000 7.033007 6.852681 4.787032 5.852192 5.350501 6.293881 3.967363 3.455882 7.693941 3.449614 6.594206 2.173535 2.189485 1.094003 4.676829 6.170647 5.869722 7.810312 8.465830 8.050672 4.340688 2.518719 2.520426 0.000000 0.996119 2.413325 8.255764 6.814096 4.365147 3.297109 4.796655 6.136267 4.086854 4.367709 1.976394 6.908779 5.413592 6.620092 6.956644 3.387104 5.117125 5.062850 3.823024 4.433323 3.505241 7.938165 5.504489 7.485328 0.000000 8.208317 6.826569 0.994363 2.341814 4.756461 6.180059 4.469586 3.247961 6.608478 5.702235 6.961868 3.744999 5.968699 5.147218 1.953960 6.771205 4.109116 6.402867 7.709862 6.326245 6.643875 3.315663 7.046799 5.778142 8.809430 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8781915 0.4161162 0.3140581</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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5829 LenP2D= 19772.</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= 172 RedAO= T EigKep= 6.31D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-742.081894257637</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.042594489280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039299768358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.305520740698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262926251418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.294288704446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011232036252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.402082924392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107794219946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.422598730541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020515806150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423151881466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000553150924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423315686717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163805251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423325412126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009725409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423294528722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030883404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423294184158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000344563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423294908219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000724060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423294987536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423295011487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423295013093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423295013189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423295013211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.423295013204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-742.423295013</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">7.396714052674e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.705628636752e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.239306766092e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.22480120e-01 -8.25238162e-01 -2.91305345e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002445957 -0.029792743 0.011762532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028332160 0.065962377 0.013633557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029347792 0.006827706 0.005077689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059382888 0.027271161 -0.032448400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008512496 -0.001011993 -0.006272050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004681229 -0.002497069 0.000825285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010942503 0.006873475 -0.006023759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004174312 -0.002094327 0.003172420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003007693 0.004320821 -0.009811059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013043193 0.000967114 -0.005401461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022711979 -0.052160038 -0.019018130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009687129 0.011318094 -0.003150248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008106099 -0.009131281 0.006501505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005315160 -0.009441502 0.006810053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035994704 -0.018982734 0.021179944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002708243 0.015613509 0.002196176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006792513 -0.006234112 0.003267645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003467952 -0.001941789 -0.001275837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003002939 -0.002858315 0.001301910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000536528 0.002220617 0.003361225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000505852 -0.000044143 0.000809181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001999756 -0.000606981 -0.000363308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001141487 -0.002317662 0.001058037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004599849 -0.001437501 0.002352151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000556673 0.003739587 -0.000579324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004725323 -0.004562272 0.001034265</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065962377</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016062458</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436313041361</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436619193581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000306152220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436620591815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001398235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436620339916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000251899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436657833657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037493740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436657453043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000380613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436658143302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000690259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436658220647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436658259337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436658260160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436658260209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436658260228</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">-742.436658260</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.390091524932e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.687968385082e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.230853660817e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383071.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109418 IEndB=      109418 NGot=   402653184 MDV=   291858886</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858886 LenY=   291828861</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.822954 -18.807485 -18.778565 -18.764758 -14.019346 -10.045209 -10.036021 -9.970044 -9.965507 -9.924160 -9.917404 -9.913228 -9.910369 -9.908527 -9.903049 -1.027198 -1.013532 -0.948864 -0.930812 -0.872355 -0.780057 -0.725770 -0.701995 -0.663784 -0.625474 -0.602533 -0.575050 -0.543345 -0.533091 -0.486856 -0.473729 -0.462570 -0.450382 -0.425371 -0.419005 -0.411061 -0.408537 -0.397497 -0.392483 -0.378710 -0.365548 -0.359586 -0.347958 -0.343998 -0.339085 -0.330664 -0.326568 -0.310714 -0.288165 -0.279448 -0.270086 -0.243102 -0.235618 -0.235407 -0.184937 -0.085319 -0.064410 -0.027736 0.004532 0.026093 0.042143 0.083009 0.093645 0.104913 0.110205 0.114363 0.121313 0.127602 0.133765 0.142924 0.148699 0.162658 0.165796 0.175604 0.183931 0.200231 0.206012 0.214063 0.222159 0.245831 0.251945 0.257238 0.263041 0.267250 0.278434 0.293262 0.298682 0.302694 0.321473 0.342240 0.347415 0.354237 0.361770 0.365545 0.371390 0.374044 0.387652 0.401049 0.405478 0.407829 0.412031 0.434795 0.444444 0.447138 0.462025 0.469847 0.479686 0.490221 0.515402 0.527485 0.537527 0.579064 0.591985 0.604788 0.608792 0.621115 0.625819 0.642782 0.653314 0.682141 0.692820 0.709033 0.728043 0.762308 0.773408 0.792055 0.810086 0.825646 0.835366 0.838624 0.890936 0.901849 0.917048 0.917336 0.950386 0.974769 0.993625 1.013345 1.023457 1.042849 1.053525 1.083860 1.092455 1.125820 1.142572 1.183064 1.197641 1.208669 1.287401 1.322188 1.333150 1.480971 1.514568 1.612785 1.642371 1.715422 1.723955 22.258257 22.391487 22.489755 22.556765 22.571575 22.596642 22.617844 22.670407 22.694825 22.773631 31.548606 41.446028 41.466246 41.529357 41.546961</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.116170 29.116224 29.116834 29.117381 22.044756 15.956921 15.956981 15.958561 15.956028 15.953456 15.955833 15.954594 15.956045 15.954433 15.955636 2.513117 2.490781 2.855253 2.803599 1.876663 1.539050 1.574489 1.644124 1.695570 1.552989 1.759817 1.615381 1.707896 1.653911 1.365125 1.457166 1.583840 1.532635 2.027379 2.084592 1.638298 1.452996 1.469774 1.440904 1.696567 1.718752 1.342218 1.362605 1.937232 1.655368 1.372231 1.728961 1.468384 2.333557 1.675855 2.154216 2.327969 1.356493 2.406346 1.562618 1.830622 2.323404 1.577040 1.874168 1.567376 1.589350 1.291724 1.414237 1.310489 1.818061 1.598336 1.997849 1.524897 1.386262 1.404003 1.896310 1.592828 1.644939 1.484785 1.605619 1.254895 1.276370 1.770313 1.636116 1.746277 1.261951 1.441310 1.754704 1.407372 1.702922 1.625468 1.627411 1.472632 1.498427 1.706868 2.058672 2.128830 1.946479 1.821380 1.838690 1.796381 1.620046 1.710796 1.646957 2.051310 2.167772 2.373219 1.824902 2.109916 2.278972 2.696384 2.731086 1.897491 2.219328 2.280499 2.049934 2.626030 2.327673 2.445401 2.479330 2.555348 2.304353 2.244250 2.695617 2.499880 2.759833 2.346226 2.539986 2.652281 2.780636 2.742525 2.664186 2.868998 2.939461 2.686629 2.903199 2.899872 2.795438 2.900336 2.811743 3.030803 2.962872 2.965698 2.871318 2.746826 2.725525 2.613169 2.649486 2.892136 2.729467 2.741799 2.961955 2.983654 2.753891 2.769543 2.805956 2.941441 4.138344 4.845904 4.680499 5.153796 5.217372 57.412572 57.403821 57.403610 57.402656 57.401998 57.407468 57.381469 57.395829 57.399322 57.381286 80.071356 105.853771 105.852879 105.841369 105.841186</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.390091524932D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2931.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T23:33:15.000+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="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.425951 -0.183404 -0.447401 -0.284987 -0.439531 -0.145111 0.333020 0.044018 -0.760466 -0.364898 0.193673 -0.297701 -0.234349 -0.261093 0.144465 0.257364 0.367904 0.245191 0.233697 0.245018 0.280240 0.276465 0.229008 0.235231 0.376323 0.383272</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="50">-10.04521 -10.03602 -9.97004 -9.96551 -9.92416 -9.91740 -9.91323 -9.91037 -9.90853 -9.90305 -1.02720 -1.01353 -0.94886 -0.93081 -0.87235 -0.78006 -0.72577 -0.70200 -0.66378 -0.62547 -0.60253 -0.57505 -0.54335 -0.53309 -0.48686 -0.47373 -0.46257 -0.45038 -0.42537 -0.41900 -0.41106 -0.40854 -0.39750 -0.39248 -0.37871 -0.36555 -0.35959 -0.34796 -0.34400 -0.33908 -0.33066 -0.32657 -0.31071 -0.28816 -0.27945 -0.27009 -0.24310 -0.23562 -0.23541 -0.18494</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.08532 -0.06441 -0.02774 0.00453 0.02609 0.04214 0.08301 0.09365 0.10491 0.11021 0.11436 0.12131 0.12760 0.13377 0.14292 0.14870 0.16266 0.16580 0.17560 0.18393 0.20023 0.20601 0.21406 0.22216 0.24583 0.25195 0.25724 0.26304 0.26725 0.27843 0.29326 0.29868 0.30269 0.32147 0.34224 0.34741 0.35424 0.36177 0.36555 0.37139 0.37404 0.38765 0.40105 0.40548 0.40783 0.41203 0.43479 0.44444 0.44714 0.46203 0.46985 0.47969 0.49022 0.51540 0.52749 0.53753 0.57906 0.59198 0.60479 0.60879 0.62112 0.62582 0.64278 0.65331 0.68214 0.69282 0.70903 0.72804 0.76231 0.77341 0.79205 0.81009 0.82565 0.83537 0.83862 0.89094 0.90185 0.91705 0.91734 0.95039 0.97477 0.99362 1.01334 1.02346 1.04285 1.05352 1.08386 1.09245 1.12582 1.14257 1.18306 1.19764 1.20867 1.28740 1.32219 1.33315 1.48097 1.51457 1.61278 1.64237 1.71542 1.72395 22.25826 22.39149 22.48975 22.55676 22.57158 22.59664 22.61784 22.67041 22.69482 22.77363 31.54861 41.44603 41.46625 41.52936 41.54696</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="172">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-18.82295 -18.80749 -18.77857 -18.76476 -14.01935 -10.04521 -10.03602 -9.97004 -9.96551 -9.92416 -9.91740 -9.91323 -9.91037 -9.90853 -9.90305 -1.02720 -1.01353 -0.94886 -0.93081 -0.87235 -0.78006 -0.72577 -0.70200 -0.66378 -0.62547 -0.60253 -0.57505 -0.54335 -0.53309 -0.48686 -0.47373 -0.46257 -0.45038 -0.42537 -0.41900 -0.41106 -0.40854 -0.39750 -0.39248 -0.37871 -0.36555 -0.35959 -0.34796 -0.34400 -0.33908 -0.33066 -0.32657 -0.31071 -0.28816 -0.27945 -0.27009 -0.24310 -0.23562 -0.23541 -0.18494 -0.08532 -0.06441 -0.02774 0.00453 0.02609 0.04214 0.08301 0.09365 0.10491 0.11021 0.11436 0.12131 0.12760 0.13377 0.14292 0.14870 0.16266 0.16580 0.17560 0.18393 0.20023 0.20601 0.21406 0.22216 0.24583 0.25195 0.25724 0.26304 0.26725 0.27843 0.29326 0.29868 0.30269 0.32147 0.34224 0.34741 0.35424 0.36177 0.36555 0.37139 0.37404 0.38765 0.40105 0.40548 0.40783 0.41203 0.43479 0.44444 0.44714 0.46203 0.46985 0.47969 0.49022 0.51540 0.52749 0.53753 0.57906 0.59198 0.60479 0.60879 0.62112 0.62582 0.64278 0.65331 0.68214 0.69282 0.70903 0.72804 0.76231 0.77341 0.79205 0.81009 0.82565 0.83537 0.83862 0.89094 0.90185 0.91705 0.91734 0.95039 0.97477 0.99362 1.01334 1.02346 1.04285 1.05352 1.08386 1.09245 1.12582 1.14257 1.18306 1.19764 1.20867 1.28740 1.32219 1.33315 1.48097 1.51457 1.61278 1.64237 1.71542 1.72395 22.25826 22.39149 22.48975 22.55676 22.57158 22.59664 22.61784 22.67041 22.69482 22.77363 31.54861 41.44603 41.46625 41.52936 41.54696</array>
                        <matrix cols="172"
                                dataType="xsd:double"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13238 0.85936 0.95504 0.88835 1.16904 1.14306 1.12840 0.41476 0.37882 0.35335 1.13255 0.85912 0.98086 0.84522 1.10638 1.11642 1.14883 0.38970 0.29214 0.33453 1.13235 0.85939 0.95205 0.89275 1.12989 1.08524 1.23316 0.36970 0.31456 0.46972 1.13250 0.85922 0.96661 0.87435 1.12868 1.19076 1.06485 0.32977 0.41183 0.36381 1.15907 0.83116 0.81362 0.75559 0.94881 1.05256 1.12721 0.11333 0.24167 0.37680 1.17431 0.81417 0.73286 0.58253 0.80758 0.93867 0.86659 0.02922 0.15201 0.05341 1.17442 0.81391 0.76764 0.34583 0.86368 0.89266 0.80519 -0.06546 -0.01650 0.09174 1.17422 0.81399 0.74361 0.45543 0.90803 0.86652 0.87137 -0.08477 0.02497 0.15531 1.17422 0.81429 0.72368 0.72254 0.91001 0.92300 0.88307 0.20069 0.20614 0.17551 1.17430 0.81413 0.74786 0.51946 0.93145 0.87382 0.83693 0.13194 0.13058 0.19315 1.17473 0.81386 0.81337 0.24900 0.75630 0.78450 0.86800 0.15807 0.07175 0.12581 1.17441 0.81400 0.75692 0.56357 0.92274 0.88959 0.78859 0.15184 0.08983 0.14700 1.17445 0.81408 0.75886 0.54171 0.90379 0.88933 0.79754 -0.01299 0.15829 0.20025 1.17436 0.81420 0.74907 0.52811 0.91190 0.87912 0.83329 0.10705 0.05768 0.20595 1.17463 0.81384 0.80312 0.24032 0.77777 0.87006 0.79378 0.08068 0.13780 0.16356 0.51203 0.22806 0.46923 0.15546 0.50774 0.24811 0.50883 0.25424 0.50719 0.25246 0.51643 0.23123 0.51228 0.21458 0.51597 0.25753 0.51529 0.25222 0.47203 0.14801 0.47230 0.14408</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.422568 -0.205753 -0.438798 -0.322380 -0.419836 -0.151345 0.326895 0.071332 -0.733160 -0.353624 0.184601 -0.298488 -0.225295 -0.260733 0.144442 0.259912 0.375309 0.244150 0.236927 0.240344 0.252344 0.273147 0.226496 0.232496 0.379967 0.383621</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.36931977e-01 -7.93145637e-01 -1.84312075e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8564 -2.0160 -0.4685</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2399</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.1832 -83.6023 -85.2120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1328 -1.6994 -7.1758</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4827 -1.9365 -3.5462 -8.1328 -1.6994 -7.1758</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.5063 65.1817 15.8780 -20.6704 10.2609 13.1507 13.8770 2.4989 12.5403 2.0593</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2511.2014 -949.3579 -690.2777 93.1033 108.8531 122.0336 174.2430 89.7399 218.0621 -560.9436 -486.6130 -256.9700 -38.7149 59.4685 22.4727</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">-742.4366583</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.367E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.004E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0762357,-1.4397318,-2.6365038,-6.0465261,-1.2634332,-5.3350452</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.336932 -0.7931456 -0.1843121</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.29782094"
                        y3="-1.80455228"
                        z3="0.836057">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004031 -0.000000284 -0.000002320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006582 -0.000002101 -0.000015621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021933 -0.000003549 -0.000007612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013662 0.000005238 -0.000010637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007852 0.000009149 -0.000020284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000040551 -0.000009858 0.000008982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000014165 0.000009550 -0.000012662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001485 -0.000008772 -0.000000969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010321 0.000000354 0.000011358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002473 -0.000002317 0.000006724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008197 -0.000013118 0.000038584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001594 0.000000078 -0.000001310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002820 -0.000004283 0.000004615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004850 0.000005060 -0.000003315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000028335 0.000014606 0.000004580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001353 0.000006326 0.000002424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003866 -0.000005066 0.000014572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003823 -0.000003449 0.000002204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007929 -0.000002200 -0.000000632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002870 0.000000757 -0.000004947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001939 -0.000002594 -0.000000171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000422 0.000003017 -0.000001913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005688 0.000002017 -0.000000159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002286 0.000000371 -0.000002310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002018 -0.000000510 -0.000008774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001220 0.000001578 -0.000000407</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.78807997"
                        y3="0.43108868"
                        z3="1.23443727"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.04352281"
                        y3="2.15700149"
                        z3="-0.80185092"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.84782631"
                        y3="2.09081629"
                        z3="-1.52178065"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.6455601"
                        y3="-0.01172732"
                        z3="-0.79435287"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.93394114"
                        y3="-0.69175347"
                        z3="-0.82891575"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.46073478"
                        y3="-0.47029576"
                        z3="-0.10202449"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.70251517"
                        y3="0.27452314"
                        z3="-0.12507208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.82394657"
                        y3="-0.0689521"
                        z3="-1.93072601"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.42534864"
                        y3="-1.69177296"
                        z3="0.64487557"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6825142"
                        y3="-0.58105209"
                        z3="0.51685319"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.83860571"
                        y3="-0.2223722"
                        z3="0.57450733"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.56498768"
                        y3="-2.15435388"
                        z3="1.31996636"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.78481955"
                        y3="-1.42652536"
                        z3="1.29102233"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.78638297"
                        y3="1.53850786"
                        z3="-0.8623432"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.80019443"
                        y3="-1.7690305"
                        z3="-1.03995459"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.53832144"
                        y3="0.90711956"
                        z3="-1.25328898"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.33022794"
                        y3="-0.17646816"
                        z3="-2.91160985"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.80218082"
                        y3="-0.57635428"
                        z3="-1.97262248"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.99274594"
                        y3="1.00401163"
                        z3="-1.7307316"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.50030646"
                        y3="-2.27231773"
                        z3="0.70067955"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.75943552"
                        y3="0.36617016"
                        z3="0.53713661"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.50484219"
                        y3="-3.09340556"
                        z3="1.88240981"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.66542523"
                        y3="-1.7968585"
                        z3="1.82415358"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.81795382"
                        y3="-1.70553198"
                        z3="1.67980411"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.99554723"
                        y3="3.00278532"
                        z3="-1.32252923"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11129999999991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11NO4/c1-6(9(12)13)11-8-5-3-2-4-7(8)10(14)15/h2-6,11-12,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,13,12,10,6,8,7,11,15,5,1,2,3,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:26OO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s7;s1s2s6;s8;s10;s12s13;s3s4s8;s6;s5;s9;s9;s9;s10;s12;s13;s14;s1;s3;/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">000288030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.29782"
                        y3="-1.80455"
                        z3="0.83606"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.78808"
                        y3="0.43109"
                        z3="1.23444"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.04352"
                        y3="2.1570"
                        z3="-0.80185"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.84783"
                        y3="2.09082"
                        z3="-1.52178"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.64556"
                        y3="-0.01173"
                        z3="-0.79435"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.93394"
                        y3="-0.69175"
                        z3="-0.82892"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.46074"
                        y3="-0.4703"
                        z3="-0.10202"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.70252"
                        y3="0.27452"
                        z3="-0.12507"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.82395"
                        y3="-0.06895"
                        z3="-1.93073"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.42535"
                        y3="-1.69177"
                        z3="0.64488"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.68251"
                        y3="-0.58105"
                        z3="0.51685"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.83861"
                        y3="-0.22237"
                        z3="0.57451"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.56499"
                        y3="-2.15435"
                        z3="1.31997"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.78482"
                        y3="-1.42653"
                        z3="1.29102"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.78638"
                        y3="1.53851"
                        z3="-0.86234"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.80019"
                        y3="-1.76903"
                        z3="-1.03995"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.53832"
                        y3="0.90712"
                        z3="-1.25329"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.33023"
                        y3="-0.17647"
                        z3="-2.91161"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.80218"
                        y3="-0.57635"
                        z3="-1.97262"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.99275"
                        y3="1.00401"
                        z3="-1.73073"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.50031"
                        y3="-2.27232"
                        z3="0.70068"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.75944"
                        y3="0.36617"
                        z3="0.53714"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.50484"
                        y3="-3.09341"
                        z3="1.88241"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.66543"
                        y3="-1.79686"
                        z3="1.82415"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.81795"
                        y3="-1.70553"
                        z3="1.6798"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.99555"
                        y3="3.00278"
                        z3="-1.32253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C10H11NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11129999999991</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/C10H11NO4/c1-6(9(12)13)11-8-5-3-2-4-7(8)10(14)15/h2-6,11-12,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,13,12,10,6,8,7,11,15,5,1,2,3,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:26OO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s7;s1s2s6;s8;s10;s12s13;s3s4s8;s6;s5;s9;s9;s9;s10;s12;s13;s14;s1;s3;/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-17864.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=000288030-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">000288030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000099 0.000041 0.038492 0.008526</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.180357e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">975.6688938631</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.297821"
                                 y3="-1.804552"
                                 z3="0.836057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.78808"
                                 y3="0.431089"
                                 z3="1.234437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.043523"
                                 y3="2.157001"
                                 z3="-0.801851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.847826"
                                 y3="2.090816"
                                 z3="-1.521781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.64556"
                                 y3="-0.011727"
                                 z3="-0.794353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.933941"
                                 y3="-0.691753"
                                 z3="-0.828916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.460735"
                                 y3="-0.470296"
                                 z3="-0.102024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.702515"
                                 y3="0.274523"
                                 z3="-0.125072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.823947"
                                 y3="-0.068952"
                                 z3="-1.930726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.425349"
                                 y3="-1.691773"
                                 z3="0.644876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.682514"
                                 y3="-0.581052"
                                 z3="0.516853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.838606"
                                 y3="-0.222372"
                                 z3="0.574507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.564988"
                                 y3="-2.154354"
                                 z3="1.319966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.78482"
                                 y3="-1.426525"
                                 z3="1.291022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.786383"
                                 y3="1.538508"
                                 z3="-0.862343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.800194"
                                 y3="-1.769031"
                                 z3="-1.039955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.538321"
                                 y3="0.90712"
                                 z3="-1.253289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.330228"
                                 y3="-0.176468"
                                 z3="-2.91161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.802181"
                                 y3="-0.576354"
                                 z3="-1.972622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.992746"
                                 y3="1.004012"
                                 z3="-1.730732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.500306"
                                 y3="-2.272318"
                                 z3="0.70068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.759436"
                                 y3="0.36617"
                                 z3="0.537137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.504842"
                                 y3="-3.093406"
                                 z3="1.88241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.665425"
                                 y3="-1.796859"
                                 z3="1.824154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.817954"
                                 y3="-1.705532"
                                 z3="1.679804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.995547"
                                 y3="3.002785"
                                 z3="-1.322529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO4/c1-6(9(12)13)11-8-5-3-2-4-7(8)10(14)15/h2-6,11-12,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,13,12,10,6,8,7,11,15,5,1,2,3,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:26OO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s7;s1s2s6;s8;s10;s12s13;s3s4s8;s6;s5;s9;s9;s9;s10;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.327366 0.000000 7.654364 6.413488 0.000000 6.157896 4.855023 2.311658 0.000000 3.592624 2.983700 4.279342 2.679560 0.000000 2.422937 2.499551 5.735092 3.995119 1.457242 0.000000 4.097192 3.626765 3.750099 2.953785 1.383291 2.512347 0.000000 5.499971 4.694488 2.408330 2.445447 2.458319 3.827910 1.448207 0.000000 3.300296 3.204619 6.376239 4.279457 2.457639 1.547248 3.780789 4.885409 0.000000 3.729781 3.896184 4.874517 4.379597 2.457800 2.956070 1.432172 2.467852 4.452550 0.000000 1.406217 1.245191 6.482547 4.874239 2.488488 1.543927 3.205509 4.513597 2.504574 3.302863 0.000000 6.342510 5.702816 2.756405 3.702495 3.749342 4.996711 2.484639 1.423734 6.193887 2.826287 5.533059 0.000000 4.899331 5.063697 5.027520 5.158616 3.734664 4.358830 2.465255 2.829575 5.846251 1.403034 4.600168 2.431125 0.000000 6.111335 5.874619 4.157969 4.902601 4.256518 5.225010 2.873382 2.463792 6.609155 2.460684 5.586224 1.402238 1.420761 0.000000 6.317416 5.152531 1.402353 1.273103 2.884822 4.337740 2.524029 1.465695 4.998051 3.815605 5.134760 2.504478 4.295197 3.798062 0.000000 2.400744 3.315012 6.239552 4.705591 2.116983 1.105872 2.770961 4.157174 2.175273 2.792430 2.147891 5.149476 4.128214 5.154912 4.882099 0.000000 4.396973 3.387743 3.820420 1.842452 1.032668 2.164311 2.054458 2.587354 2.575990 3.359455 3.153668 4.002527 4.518647 4.791939 2.440438 2.966415 0.000000 4.199036 4.215265 6.226826 4.143939 2.710724 2.181783 3.971093 4.922520 1.103382 4.747415 3.470180 6.234738 6.082021 6.737097 4.907863 2.514018 2.671165 0.000000 3.106691 3.511206 7.463618 5.379556 3.416340 2.193559 4.656483 5.868485 1.102794 5.095828 2.729682 7.121322 6.491358 7.400185 6.077615 2.510039 3.656626 1.791160 0.000000 3.817003 3.026938 6.215203 3.996848 2.723566 2.193162 4.093019 5.015553 1.104420 4.959248 2.767727 6.389273 6.328900 6.958360 4.886702 3.096631 2.502307 1.796367 1.791997 0.000000 2.839581 3.581510 5.868150 5.078753 2.714129 2.625483 2.194360 3.467086 4.144687 1.094068 2.766985 3.920017 2.159368 3.443243 4.711091 2.229981 3.732059 4.559588 4.574409 4.781042 0.000000 7.389605 6.584862 2.347871 3.961189 4.617322 5.949777 3.462605 2.162832 7.044190 3.919550 6.511249 1.093483 3.432414 2.175310 2.688096 6.160827 4.687107 7.019424 8.022798 7.151366 5.013359 0.000000 5.081493 5.592058 6.094224 6.236693 4.613679 4.994442 3.450919 3.925813 6.513505 2.159021 5.070564 3.425255 1.096257 2.183249 5.391434 4.606240 5.478260 6.796979 7.025761 7.076152 2.468054 4.342997 0.000000 7.033007 6.852682 4.787032 5.852193 5.350502 6.293881 3.967363 3.455882 7.693941 3.449613 6.594206 2.173536 2.189485 1.094003 4.676830 6.170647 5.869722 7.810313 8.465830 8.050673 4.340688 2.518719 2.520426 0.000000 0.996119 2.413326 8.255764 6.814096 4.365147 3.297109 4.796655 6.136267 4.086853 4.367709 1.976394 6.908780 5.413593 6.620092 6.956644 3.387104 5.117126 5.062850 3.823023 4.433323 3.505242 7.938166 5.504489 7.485328 0.000000 8.208317 6.826568 0.994363 2.341814 4.756460 6.180058 4.469586 3.247961 6.608478 5.702234 6.961867 3.744998 5.968698 5.147217 1.953959 6.771204 4.109115 6.402867 7.709861 6.326245 6.643875 3.315663 7.046799 5.778143 8.809430 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.615794"
                                 y3="1.131391"
                                 z3="0.164691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.577825"
                                 y3="-0.218137"
                                 z3="1.75152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.546238"
                                 y3="-1.559297"
                                 z3="0.398754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.42031"
                                 y3="-2.411356"
                                 z3="0.085401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.564155"
                                 y3="-0.677944"
                                 z3="-0.401658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.979625"
                                 y3="-0.451852"
                                 z3="-0.664114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.377317"
                                 y3="0.328054"
                                 z3="-0.278808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.765069"
                                 y3="0.007514"
                                 z3="-0.016693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.661203"
                                 y3="-1.788931"
                                 z3="-1.040475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.022759"
                                 y3="1.708698"
                                 z3="-0.41747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.709215"
                                 y3="0.133432"
                                 z3="0.564239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.725735"
                                 y3="1.053371"
                                 z3="0.084896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.995943"
                                 y3="2.714152"
                                 z3="-0.315095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.358368"
                                 y3="2.398318"
                                 z3="-0.06488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.176883"
                                 y3="-1.389397"
                                 z3="0.148563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.11189"
                                 y3="0.266257"
                                 z3="-1.494643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.221802"
                                 y3="-1.636423"
                                 z3="-0.22697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.186332"
                                 y3="-2.205988"
                                 z3="-1.944916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.733349"
                                 y3="-1.633668"
                                 z3="-1.246746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.563692"
                                 y3="-2.517889"
                                 z3="-0.216548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.0189"
                                 y3="1.990635"
                                 z3="-0.597586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.764263"
                                 y3="0.775659"
                                 z3="0.284996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.691738"
                                 y3="3.761442"
                                 z3="-0.426559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.106885"
                                 y3="3.192103"
                                 z3="0.015553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.115093"
                                 y3="1.465159"
                                 z3="0.959393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.721628"
                                 y3="-2.532639"
                                 z3="0.501717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO4/c1-6(9(12)13)11-8-5-3-2-4-7(8)10(14)15/h2-6,11-12,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,14,13,12,10,6,8,7,11,15,5,1,2,3,4/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:26OO1OO1NCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s7;s1s2s6;s8;s10;s12s13;s3s4s8;s6;s5;s9;s9;s9;s10;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8781915 0.4161162 0.3140581</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= 6328 NPrTT= 32733 LenC2= 5829 LenP2D= 19772.</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= 172 RedAO= T EigKep= 6.31D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-742.097432018993</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.998456464636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.098975554357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.299451870923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300995406287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.168578220480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.130873650443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.409656139538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241077919058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.435180313603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025524174064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436480233457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001299919854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436628648394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148414937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436649790887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021142493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436654300699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004509813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436650963588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003337112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436649983288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000980300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436651264211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001280923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436651265025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436651306932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436651309021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436651309152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436651309127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.436651309148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-742.436651309</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.390093128673e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.687968736085e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.230853878045e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383355.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109702 IEndB=      109702 NGot=   402653184 MDV=   291858602</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858602 LenY=   291828577</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652748 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=113281446.</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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.94D-15 1.23D-09 XBig12= 3.74D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 1.09D+02 2.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 4.54D-01 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 3.18D-04 1.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 5.81D-08 2.24D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 4.12D-12 2.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 1.05D-15 3.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 384 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 132.49 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">165.647 0.226 155.791 11.121 -3.336 76.031</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">306.021 1.941 322.180 37.155 -20.062 135.192</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">PT1193.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T23:38:22.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.82295 -18.80749 -18.77856 -18.76476 -14.01934 -10.04520 -10.03602 -9.97005 -9.96550 -9.92416 -9.91739 -9.91322 -9.91037 -9.90852 -9.90304 -1.02719 -1.01353 -0.94886 -0.93081 -0.87235 -0.78005 -0.72577 -0.70199 -0.66378 -0.62548 -0.60253 -0.57505 -0.54334 -0.53309 -0.48685 -0.47373 -0.46257 -0.45038 -0.42537 -0.41900 -0.41106 -0.40853 -0.39750 -0.39248 -0.37871 -0.36555 -0.35959 -0.34796 -0.34400 -0.33909 -0.33066 -0.32657 -0.31071 -0.28816 -0.27944 -0.27008 -0.24310 -0.23562 -0.23541 -0.18493</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.08531 -0.06440 -0.02773 0.00454 0.02610 0.04214 0.08302 0.09366 0.10492 0.11021 0.11437 0.12132 0.12761 0.13377 0.14293 0.14870 0.16266 0.16579 0.17562 0.18394 0.20028 0.20603 0.21406 0.22216 0.24583 0.25199 0.25730 0.26306 0.26726 0.27847 0.29327 0.29869 0.30278 0.32154 0.34228 0.34744 0.35425 0.36180 0.36555 0.37138 0.37405 0.38769 0.40110 0.40549 0.40784 0.41208 0.43483 0.44446 0.44718 0.46206 0.46986 0.47970 0.49023 0.51543 0.52748 0.53752 0.57906 0.59199 0.60477 0.60879 0.62114 0.62579 0.64275 0.65331 0.68216 0.69280 0.70901 0.72801 0.76232 0.77342 0.79207 0.81012 0.82565 0.83537 0.83860 0.89096 0.90186 0.91706 0.91734 0.95043 0.97478 0.99364 1.01336 1.02354 1.04285 1.05354 1.08386 1.09245 1.12585 1.14260 1.18307 1.19764 1.20863 1.28740 1.32222 1.33315 1.48098 1.51457 1.61278 1.64239 1.71543 1.72394 22.25826 22.39149 22.48976 22.55676 22.57158 22.59665 22.61784 22.67042 22.69483 22.77364 31.54861 41.44603 41.46624 41.52937 41.54696</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.422614 -0.205836 -0.438774 -0.322395 -0.419851 -0.151383 0.326976 0.071278 -0.733321 -0.353712 0.184794 -0.298408 -0.225281 -0.260719 0.144490 0.259940 0.375305 0.244184 0.236960 0.240382 0.252324 0.273113 0.226485 0.232496 0.379952 0.383616</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.042662 -0.205836 -0.055158 -0.322395 -0.044546 0.108557 0.326976 0.071278 -0.011795 -0.101388 0.184794 -0.025296 0.001204 -0.028223 0.144490</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">-5.18462098e-01 4.19642737e-01 -5.76027655e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65647053e+02 2.26132155e-01 1.55791428e+02 1.11205755e+01 -3.33641376e+00 7.60314257e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.1636 -4.9680 -3.8983 -0.0008 -0.0007 -0.0003 19.3105 40.6312 49.3280</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">19.0299 40.5978 49.3162 96.8555 118.0092 136.8301 180.9712 223.7495 236.6369 248.2245 285.0086 315.8600 339.7745 395.0718 424.2136 476.1672 524.6199 536.1188 570.7986 582.8056 608.5849 613.5483 637.8946 682.3819 713.2664 723.5487 742.0831 759.8740 775.5073 781.5654 833.2458 859.4171 953.9065 966.6367 987.7277 1006.0213 1021.5078 1045.0305 1051.9940 1095.3194 1110.1542 1164.3943 1177.8524 1191.9954 1240.0853 1261.9237 1302.7163 1323.0721 1345.0374 1356.0266 1391.1314 1394.8105 1444.9655 1451.3274 1472.4491 1479.8447 1516.4818 1583.2122 1600.3324 1638.2117 1678.9079 2997.0374 3013.4661 3100.4522 3107.4557 3130.3284 3154.2080 3163.3262 3180.7645 3342.4458 3507.1681 3533.9810</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">10.6913 5.9889 5.6650 9.5941 3.9918 4.3932 4.6428 2.3371 1.4236 3.8854 4.6490 5.0581 5.6445 7.9026 3.1124 5.1387 3.0387 4.7473 1.1952 3.6392 2.8715 2.7880 2.5072 3.9611 3.7457 1.2758 5.0639 1.6723 2.8463 2.2390 4.0565 1.5131 2.0476 1.3718 1.3319 5.3900 3.0883 2.2088 1.7581 2.5951 1.9030 1.7128 1.1716 1.8324 1.5438 1.7180 1.3790 2.2331 2.0033 1.5003 1.2277 6.3837 2.4513 2.3691 1.0442 1.0808 3.0344 6.5383 2.8676 5.7136 8.4440 1.0352 1.0846 1.1012 1.1004 1.0866 1.0897 1.0949 1.0984 1.0808 1.0641 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0023 0.0058 0.0081 0.0530 0.0328 0.0485 0.0896 0.0689 0.0470 0.1411 0.2225 0.2973 0.3839 0.7267 0.3300 0.6865 0.4927 0.8039 0.2294 0.7283 0.6266 0.6183 0.6011 1.0867 1.1228 0.3935 1.6430 0.5689 1.0085 0.8058 1.6594 0.6585 1.0978 0.7552 0.7656 3.2141 1.8987 1.4212 1.1464 1.8343 1.3819 1.3682 0.9576 1.5340 1.3988 1.6119 1.3789 2.3032 2.1354 1.6255 1.3999 7.3173 3.0155 2.9401 1.3339 1.3945 4.1114 9.6559 4.3271 9.0344 14.0234 5.4783 5.8032 6.2368 6.2608 6.2736 6.3873 6.4554 6.5476 7.1139 7.7115 7.8299</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">1.6837 0.4349 1.0574 0.0711 0.6336 0.4027 2.3074 0.7692 0.4688 0.3036 1.2783 0.3051 1.1894 15.6585 12.2926 38.5623 12.4103 7.2138 117.9571 42.2856 54.4967 31.9055 80.9156 34.6716 24.3069 65.7120 3.9211 118.4510 4.9868 1.2722 4.8466 1.5424 2.1973 1.9100 0.2859 281.9905 278.6192 17.8796 28.4712 5.7353 135.6099 115.0181 10.6616 35.4681 8.2896 13.3141 2.5386 111.5221 68.9975 16.2252 37.0701 1.4846 26.3710 31.1659 19.9547 21.6950 224.3986 135.6805 120.2886 301.6022 170.5016 15.6771 16.8998 17.3711 19.7408 7.9324 13.4509 11.2752 10.9919 121.8542 23.5097 57.9397</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
