<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042464</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-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.6758"
                        y3="-1.7629"
                        z3="-0.0016"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.3192"
                        y3="0.5831"
                        z3="0.0007"/>
                  <atom elementType="O" id="a3" x3="3.2869" y3="1.6771" z3="1.1012"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.2882"
                        y3="1.6772"
                        z3="-1.1013"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.8340"
                        y3="1.3410"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.9078"
                        y3="-0.9923"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6886"
                        y3="0.4933"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.6627"
                        y3="-1.4449"
                        z3="1.2602"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.6683"
                        y3="-1.4471"
                        z3="-1.2546"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6660"
                        y3="0.2774"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5290"
                        y3="-1.1147"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.5174"
                        y3="1.1251"
                        z3="-0.0019"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9465"
                        y3="0.8439"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.6639"
                        y3="-1.9303"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.0773"
                        y3="0.0260"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.9361"
                        y3="-1.3600"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.3916"
                        y3="2.0080"
                        z3="0.0014"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1307"
                        y3="-1.1352"
                        z3="2.1678"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7274"
                        y3="-2.5389"
                        z3="1.3012"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.6818"
                        y3="-1.0469"
                        z3="1.3030"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7333"
                        y3="-2.5412"
                        z3="-1.2931"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.1401"
                        y3="-1.1392"
                        z3="-2.1649"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.6875"
                        y3="-1.0491"
                        z3="-1.2935"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.4095"
                        y3="2.2038"
                        z3="-0.0025"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.0047"
                        y3="1.9280"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.5635"
                        y3="-3.0127"
                        z3="-0.0011"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.8131"
                        y3="-2.0014"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.9546"
                        y3="2.4333"
                        z3="0.9113"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.4531"
                        y3="2.2770"
                        z3="0.0021"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.9558"
                        y3="2.4341"
                        z3="-0.9087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1326999999999</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/C12H13NO4/c1-12(2)11(13(14)15)7-8-6-9(16-3)4-5-10(8)17-12/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,14,13,12,10,15,11,7,6,5,3,4,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30OOO1O1NCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s6;;s1s10;s7s10;s10;s11;s2s13;s14s15;s2;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s17;s17;/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-13448.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=000042464.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000042464</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">6 11 15 17 5 5 7 7 8 9 12 18 19 20 21 22 23 11 12 13 14 24 15 25 16 26 16 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4532 1.3681 1.3611 1.4267 1.2375 1.2375 1.425 1.5017 1.5365 1.5366 1.3307 1.0967 1.0967 1.0949 1.0967 1.0966 1.0948 1.3988 1.4557 1.4002 1.3976 1.0841 1.3956 1.0857 1.3942 1.087 1.3932 1.0865 1.0953 1.0951 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">6 15 3 3 4 1 1 1 7 7 8 5 5 6 6 6 6 18 18 19 6 6 6 21 21 22 11 11 12 1 1 10 7 7 10 10 10 15 11 11 16 2 2 13 14 14 15 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">11 17 4 7 7 7 8 9 8 9 9 6 12 12 18 19 20 19 20 20 21 22 23 22 23 23 12 13 13 10 14 14 10 24 24 15 25 25 16 26 26 13 16 16 15 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">119.6936 117.0691 125.7175 117.1373 117.1452 113.6319 105.1702 105.1467 111.3495 111.3534 109.8346 118.1113 115.1507 126.7379 110.9052 110.7001 112.4741 106.2239 108.4525 107.833 110.6882 110.8984 112.4672 106.232 107.8326 108.4719 119.9945 119.4854 120.5201 123.9014 116.0161 120.0825 116.0405 124.0567 119.9028 120.2572 116.9378 122.805 120.1513 120.4036 119.4451 119.9617 119.9774 120.061 119.9627 119.6742 120.3631 111.5888 107.129 111.587 106.9074 112.3607 106.8967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">11 11 11 6 6 17 17 15 15 15 3 3 4 4 1 1 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 5 5 6 6 12 12 13 13 11 11 13 13 11 11 12 12 1 1 10 10 10 10 25 25 11 11 26 26 2 2 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">6 6 6 11 11 15 15 17 17 17 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">7 8 9 10 14 13 16 28 29 30 6 12 6 12 5 12 5 12 5 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 1 14 1 14 7 24 7 24 15 25 15 25 16 26 16 26 2 16 2 16 15 27 15 27 14 27 14 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-0.1903 121.8398 -122.2091 0.1251 -179.8802 -0.0092 179.9947 -63.299 -179.9938 63.3254 -89.9518 89.9981 90.0885 -89.9616 -179.9303 0.1264 61.5332 -118.4101 -61.4214 118.6353 -66.9142 50.7348 171.4388 56.5843 174.2332 -65.0627 -179.5952 -61.9462 58.7579 -50.7655 66.8818 -171.456 -174.251 -56.6037 65.0585 61.9307 179.5779 -58.7598 -179.9287 0.0156 0.016 179.9604 0.0305 -179.964 179.9991 0.0047 -0.0993 179.9539 179.9323 -0.0145 0.0002 179.9964 179.9687 -0.0351 -179.9854 0.0023 0.0095 179.9972 179.9847 -0.0191 -0.0113 179.9849 -0.0285 179.9967 179.9837 0.0089 -179.9706 0.0041 0.0332 -179.9921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 42591 LenC2= 7472 LenP2D= 25058.</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= 196 RedAO= T EigKep= 3.94D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 164</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="84">0.00282 0.00285 0.00987 0.01335 0.01338 0.01554 0.01801 0.01873 0.02025 0.02103 0.02119 0.02132 0.02143 0.02164 0.02168 0.02173 0.02206 0.02336 0.04194 0.05465 0.05477 0.05707 0.05728 0.06616 0.08674 0.09005 0.09937 0.10688 0.14461 0.14905 0.15379 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16044 0.16102 0.16231 0.18329 0.21217 0.22397 0.23451 0.24064 0.24548 0.24977 0.25000 0.25083 0.25265 0.26585 0.28826 0.29871 0.31457 0.33688 0.34051 0.34059 0.34109 0.34133 0.34178 0.34203 0.34255 0.34281 0.34623 0.35198 0.35263 0.35548 0.36388 0.37228 0.40279 0.40878 0.41697 0.43390 0.45098 0.46394 0.46702 0.47949 0.49385 0.56812 0.61231 0.78418 0.88024</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.97595047D-06.</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">0.00175781 0.00000280 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000214 0.00000052 0.00000052</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="154">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">2.85450 2.65010 2.65489 2.76422 2.43914 2.43911 2.80579 2.89763 2.91901 2.91884 2.56509 2.08279 2.08448 2.08555 2.08445 2.08276 2.08557 2.68167 2.75758 2.68524 2.66856 2.07104 2.66753 2.06870 2.65651 2.06630 2.68393 2.06705 2.09391 2.07776 2.09391 2.14473 2.04830 2.17239 2.05536 2.05537 1.92235 1.84072 1.84010 1.95048 1.95053 1.95304 2.01050 2.07694 2.19574 1.93366 1.89718 1.94185 1.89917 1.89300 1.89826 1.89712 1.93378 1.94178 1.89916 1.89809 1.89317 2.05848 2.08788 2.13682 2.14378 2.03806 2.10134 2.10128 2.10058 2.08133 2.09270 2.07221 2.11827 2.08974 2.08114 2.11231 2.18063 2.01037 2.09218 2.10251 2.11210 2.06857 1.94416 1.83670 1.94414 1.91286 1.91168 1.91287 -0.00643 2.10081 -2.11336 0.00463 -3.13770 0.00006 -3.14143 -1.07003 -3.14156 1.07011 -1.56070 1.58056 1.56966 -1.57226 -3.13738 0.00457 1.10580 -2.03543 -1.09812 2.04383 -1.12688 0.95912 3.04897 0.96186 3.04786 -1.14548 -3.11877 -1.03277 1.05708 -0.95797 1.12806 -3.04753 -3.04635 -0.96033 1.14727 1.03431 3.12033 -1.05526 3.14136 -0.00010 -0.00061 3.14112 0.00003 -3.14080 3.14097 0.00014 -0.00202 3.13944 3.14024 -0.00148 -0.00001 -3.14151 3.14089 -0.00060 -3.14104 0.00056 -0.00016 3.14143 -3.14158 -0.00009 -0.00009 3.14140 0.00006 -3.14152 -3.14154 0.00007 3.14157 -0.00004 0.00007 -3.14154</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">0.00070 -0.00007 0.00017 0.00019 -0.00023 -0.00024 -0.00016 -0.00005 -0.00004 -0.00005 0.00040 0.00012 0.00009 0.00002 0.00009 0.00012 0.00003 0.00012 0.00009 0.00024 0.00024 0.00004 -0.00005 0.00014 0.00001 0.00008 0.00021 0.00005 -0.00001 0.00014 -0.00001 -0.00015 -0.00018 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00007 0.00001 -0.00001 0.00007 0.00009 -0.00002 -0.00007 0.00005 0.00004 0.00002 -0.00004 -0.00004 -0.00003 0.00004 0.00006 0.00001 -0.00005 -0.00003 -0.00004 0.00002 0.00006 -0.00008 0.00012 -0.00001 -0.00011 0.00002 0.00002 -0.00004 -0.00003 -0.00002 0.00005 0.00005 -0.00006 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00005 -0.00003 -0.00005 0.00002 0.00008 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00016 0.00016 -0.00009 -0.00009 0.00002 0.00001 0.00005 0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00005 0.00003 0.00004 0.00004 0.00001 0.00002 0.00002 -0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="154">0.00190 -0.00036 0.00053 0.00071 -0.00036 -0.00037 -0.00101 -0.00056 -0.00046 -0.00048 -0.00008 -0.00012 -0.00020 0.00004 -0.00020 -0.00012 0.00005 -0.00031 0.00001 0.00026 0.00033 -0.00016 -0.00039 -0.00017 -0.00013 -0.00014 -0.00018 -0.00006 -0.00024 -0.00016 -0.00024 -0.00040 -0.00122 -0.00013 0.00007 0.00007 -0.00023 -0.00021 -0.00024 0.00007 0.00005 0.00050 -0.00029 -0.00001 0.00030 -0.00009 0.00040 0.00034 -0.00021 -0.00018 -0.00029 0.00039 -0.00007 0.00033 -0.00021 -0.00030 -0.00016 0.00009 -0.00020 0.00012 0.00027 -0.00031 0.00003 -0.00003 -0.00019 0.00022 0.00007 -0.00026 0.00019 0.00008 -0.00036 0.00028 -0.00018 -0.00007 0.00024 -0.00023 0.00063 -0.00040 -0.00035 -0.00061 -0.00035 0.00020 0.00086 0.00020 -0.00043 -0.00059 -0.00023 0.00030 0.00026 0.00001 0.00002 -0.00032 -0.00001 0.00030 0.00029 0.00029 0.00080 0.00080 0.00031 0.00030 0.00066 0.00066 -0.00010 -0.00010 0.00107 0.00101 0.00113 0.00071 0.00065 0.00077 0.00123 0.00117 0.00129 -0.00083 -0.00089 -0.00092 -0.00044 -0.00049 -0.00052 -0.00097 -0.00102 -0.00105 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00006 -0.00003 0.00001 -0.00016 -0.00016 -0.00010 -0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">0.00183 -0.00008 0.00051 0.00071 -0.00006 -0.00007 -0.00011 0.00025 -0.00019 -0.00023 0.00065 0.00037 0.00037 0.00004 0.00035 0.00036 0.00006 0.00035 0.00001 0.00042 0.00041 0.00019 -0.00006 0.00043 -0.00009 0.00030 0.00060 0.00016 0.00002 0.00047 0.00002 -0.00062 -0.00004 0.00003 -0.00003 -0.00003 0.00017 -0.00130 -0.00143 0.00093 0.00075 0.00061 0.00032 -0.00009 -0.00022 0.00030 0.00022 -0.00014 -0.00009 -0.00021 -0.00008 0.00021 0.00038 -0.00019 -0.00009 -0.00017 -0.00015 -0.00001 0.00039 -0.00038 0.00047 -0.00011 -0.00036 0.00020 0.00005 -0.00025 -0.00027 -0.00009 0.00037 0.00010 -0.00028 0.00018 0.00016 -0.00022 0.00006 0.00008 -0.00025 0.00017 -0.00025 0.00015 -0.00026 0.00003 0.00029 0.00003 -0.00186 -0.00143 -0.00201 0.00135 0.00116 0.00004 0.00007 -0.00002 -0.00001 -0.00001 0.00462 0.00469 0.00174 0.00182 0.00132 0.00123 0.00226 0.00217 0.00012 0.00004 -0.00199 -0.00178 -0.00183 -0.00208 -0.00187 -0.00192 0.00014 0.00034 0.00030 0.00222 0.00246 0.00241 0.00248 0.00272 0.00267 0.00017 0.00041 0.00036 -0.00010 -0.00007 -0.00002 0.00002 0.00006 0.00026 -0.00016 0.00005 -0.00072 -0.00075 -0.00050 -0.00053 -0.00002 0.00002 -0.00024 -0.00020 0.00015 0.00014 -0.00005 -0.00005 0.00001 -0.00002 -0.00003 -0.00006 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">0.00372 -0.00045 0.00104 0.00142 -0.00042 -0.00044 -0.00112 -0.00031 -0.00066 -0.00071 0.00057 0.00024 0.00017 0.00008 0.00015 0.00024 0.00011 0.00004 0.00002 0.00068 0.00074 0.00003 -0.00045 0.00025 -0.00022 0.00016 0.00042 0.00010 -0.00022 0.00031 -0.00022 -0.00102 -0.00126 -0.00010 0.00004 0.00003 -0.00005 -0.00151 -0.00166 0.00100 0.00080 0.00111 0.00003 -0.00010 0.00008 0.00021 0.00062 0.00021 -0.00030 -0.00039 -0.00037 0.00060 0.00031 0.00015 -0.00031 -0.00047 -0.00031 0.00007 0.00019 -0.00026 0.00074 -0.00041 -0.00033 0.00017 -0.00014 -0.00002 -0.00020 -0.00035 0.00055 0.00019 -0.00064 0.00045 -0.00002 -0.00028 0.00030 -0.00015 0.00038 -0.00023 -0.00060 -0.00046 -0.00061 0.00023 0.00115 0.00023 -0.00229 -0.00202 -0.00223 0.00165 0.00141 0.00005 0.00009 -0.00034 -0.00002 0.00029 0.00491 0.00499 0.00255 0.00262 0.00162 0.00154 0.00292 0.00283 0.00002 -0.00007 -0.00091 -0.00077 -0.00070 -0.00137 -0.00122 -0.00115 0.00137 0.00151 0.00158 0.00138 0.00157 0.00149 0.00204 0.00223 0.00215 -0.00080 -0.00061 -0.00069 -0.00013 -0.00009 -0.00004 -0.00001 0.00008 0.00033 -0.00019 0.00006 -0.00088 -0.00092 -0.00060 -0.00064 -0.00002 0.00003 -0.00030 -0.00025 0.00018 0.00017 -0.00005 -0.00006 0.00002 -0.00002 -0.00003 -0.00007 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">2.85822 2.64965 2.65593 2.76564 2.43872 2.43867 2.80466 2.89732 2.91835 2.91813 2.56566 2.08304 2.08465 2.08563 2.08460 2.08300 2.08568 2.68171 2.75759 2.68592 2.66930 2.07107 2.66708 2.06896 2.65629 2.06646 2.68435 2.06715 2.09368 2.07807 2.09368 2.14371 2.04704 2.17229 2.05540 2.05541 1.92229 1.83921 1.83844 1.95147 1.95133 1.95415 2.01053 2.07684 2.19581 1.93387 1.89781 1.94205 1.89887 1.89261 1.89789 1.89772 1.93409 1.94193 1.89886 1.89762 1.89287 2.05856 2.08807 2.13656 2.14452 2.03764 2.10102 2.10144 2.10044 2.08130 2.09250 2.07186 2.11883 2.08993 2.08050 2.11276 2.18061 2.01009 2.09249 2.10236 2.11248 2.06834 1.94356 1.83624 1.94354 1.91310 1.91284 1.91309 -0.00872 2.09879 -2.11559 0.00628 -3.13629 0.00011 -3.14134 -1.07037 -3.14158 1.07040 -1.55579 1.58555 1.57221 -1.56964 -3.13576 0.00611 1.10872 -2.03260 -1.09811 2.04376 -1.12779 0.95835 3.04827 0.96050 3.04664 -1.14663 -3.11740 -1.03126 1.05866 -0.95658 1.12963 -3.04604 -3.04431 -0.95810 1.14942 1.03351 3.11972 -1.05595 3.14122 -0.00020 -0.00065 3.14111 0.00011 -3.14047 3.14078 0.00020 -0.00290 3.13853 3.13965 -0.00212 -0.00003 -3.14148 3.14060 -0.00085 -3.14086 0.00073 -0.00022 3.14137 -3.14157 -0.00012 -0.00012 3.14133 0.00007 -3.14151 -3.14152 0.00009 3.14156 -0.00004 0.00010 -3.14151</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">0.000702 0.000096 0.006724 0.001758</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.046582e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">6 11 15 17 5 5 7 7 8 9 12 18 19 20 21 22 23 11 12 13 14 24 15 25 16 26 16 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.5105 1.4024 1.4049 1.4628 1.2907 1.2907 1.4848 1.5334 1.5447 1.5446 1.3574 1.1022 1.1031 1.1036 1.103 1.1022 1.1036 1.4191 1.4592 1.421 1.4121 1.0959 1.4116 1.0947 1.4058 1.0934 1.4203 1.0938 1.108 1.0995 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0007|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">6 15 3 3 4 1 1 1 7 7 8 5 5 6 6 6 6 18 18 19 6 6 6 21 21 22 11 11 12 1 1 10 7 7 10 10 10 15 11 11 16 2 2 13 14 14 15 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">11 17 4 7 7 7 8 9 8 9 9 6 12 12 18 19 20 19 20 20 21 22 23 22 23 23 12 13 13 10 14 14 10 24 24 15 25 25 16 26 26 13 16 16 15 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">122.8837 117.3591 124.4688 117.7636 117.7643 110.1424 105.4655 105.43 111.7542 111.7572 111.9011 115.1933 119.0002 125.8065 110.7906 108.7004 111.2596 108.8146 108.4608 108.762 108.697 110.7975 111.2559 108.8139 108.7524 108.4709 117.9423 119.6269 122.4307 122.8298 116.772 120.3982 120.3942 120.3546 119.2512 119.903 118.7288 121.3682 119.7334 119.2404 121.0262 124.9409 115.1858 119.8733 120.4652 121.0144 118.5204 111.3921 105.2349 111.3912 109.5991 109.5314 109.5992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">11 11 11 6 6 17 17 15 15 15 3 3 4 4 1 1 8 8 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 5 5 6 6 12 12 13 13 11 11 13 13 11 11 12 12 1 1 10 10 10 10 25 25 11 11 26 26 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 6 6 11 11 15 15 17 17 17 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">7 8 9 10 14 13 16 28 29 30 6 12 6 12 5 12 5 12 5 12 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 1 14 1 14 7 24 7 24 15 25 15 25 16 26 16 26 2 16 2 16 15 27 15 27 14 27 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-0.3682 120.3678 -121.0867 0.2651 -179.7771 0.0034 -179.9909 -61.3083 -179.9981 61.3125 -89.4215 90.5595 89.9351 -90.084 -179.7589 0.2617 63.3579 -116.6216 -62.9179 117.1027 -64.5654 54.9536 174.693 55.1106 174.6296 -65.6309 -178.6923 -59.1733 60.5661 -54.8874 64.6329 -174.6106 -174.5431 -55.0228 65.7337 59.2614 178.7817 -60.4617 179.9866 -0.0058 -0.0347 179.9729 0.0019 -179.9544 179.9645 0.0082 -0.1158 179.8768 179.9228 -0.0847 -0.0008 -179.9952 179.96 -0.0343 -179.9682 0.0318 -0.0093 179.9907 -179.9993 -0.0052 -0.0051 179.9889 0.0032 -179.996 -179.9968 0.004 179.9987 -0.0021 0.0041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.6758"
                                 y3="-1.7629"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.3192"
                                 y3="0.5831"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.2869" y3="1.6771" z3="1.1012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.2882"
                                 y3="1.6772"
                                 z3="-1.1013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.8340"
                                 y3="1.3410"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.9078"
                                 y3="-0.9923"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.6886"
                                 y3="0.4933"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.6627"
                                 y3="-1.4449"
                                 z3="1.2602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.6683"
                                 y3="-1.4471"
                                 z3="-1.2546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.6660"
                                 y3="0.2774"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5290"
                                 y3="-1.1147"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5174"
                                 y3="1.1251"
                                 z3="-0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9465"
                                 y3="0.8439"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.6639"
                                 y3="-1.9303"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.0773"
                                 y3="0.0260"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.9361"
                                 y3="-1.3600"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.3916"
                                 y3="2.0080"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.1307"
                                 y3="-1.1352"
                                 z3="2.1678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.7274"
                                 y3="-2.5389"
                                 z3="1.3012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.6818"
                                 y3="-1.0469"
                                 z3="1.3030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.7333"
                                 y3="-2.5412"
                                 z3="-1.2931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.1401"
                                 y3="-1.1392"
                                 z3="-2.1649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.6875"
                                 y3="-1.0491"
                                 z3="-1.2935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.4095"
                                 y3="2.2038"
                                 z3="-0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.0047"
                                 y3="1.9280"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.5635"
                                 y3="-3.0127"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.8131"
                                 y3="-2.0014"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.9546"
                                 y3="2.4333"
                                 z3="0.9113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.4531"
                                 y3="2.2770"
                                 z3="0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.9558"
                                 y3="2.4341"
                                 z3="-0.9087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1326999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO4/c1-12(2)11(13(14)15)7-8-6-9(16-3)4-5-10(8)17-12/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,14,13,12,10,15,11,7,6,5,3,4,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30OOO1O1NCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s6;;s1s10;s7s10;s10;s11;s2s13;s14s15;s2;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9338828 0.2839552 0.2370863</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  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">
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                            delimiter="|"
                            dictRef="x:label"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.4258 -91.7980 -103.9156</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.4274 0.0043 -0.0058</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-33.6254 7.6190 -0.0193 -46.0484 -12.4391 0.0280 -4.5243 -5.2651 -0.0042 -0.0211</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4367.0393 -1167.6855 -351.8154 -211.6017 0.0256 31.1012 -0.0188 -0.0272 0.0247 -833.2442 -819.6558 -279.8404 0.1080 -0.0101 -6.3167</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>
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                                 z3="-0.003928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.436258"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="3.498518"
                                 y3="1.656411"
                                 z3="1.138556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 z3="-1.145663">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="2.994522"
                                 y3="1.326414"
                                 z3="-0.002975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
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                                 y3="-1.914005"
                                 z3="-0.002032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-2.586625"
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                                 y3="-1.074497"
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                                 y3="-1.93025"
                                 z3="-0.000768">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-4.191976"
                                 y3="2.48486"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-5.719746"
                                 y3="2.165122"
                                 z3="0.003228">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.193142"
                                 y3="2.485955"
                                 z3="-0.902615">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1326999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO4/c1-12(2)11(13(14)15)7-8-6-9(16-3)4-5-10(8)17-12/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,14,13,12,10,15,11,7,6,5,3,4,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30OOO1O1NCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s6;;s1s10;s7s10;s10;s11;s2s13;s14s15;s2;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.625993 0.000000 4.568298 8.089218 0.000000 4.568126 8.085470 2.284232 0.000000 3.852134 7.469247 1.290738 1.290721 0.000000 1.510536 6.635526 3.270819 3.275157 2.548318 0.000000 2.495615 6.202896 2.378224 2.378219 1.484758 1.533358 0.000000 2.431484 7.564926 3.237382 4.047655 3.103325 1.544673 2.548114 0.000000 2.430838 7.573706 4.036103 3.240333 3.099074 1.544583 2.548084 2.559618 0.000000 2.477552 3.772844 4.526793 4.524084 3.803534 2.992818 2.444631 4.058042 4.063961 0.000000 1.402373 4.227225 5.030260 5.028875 4.296933 2.559025 2.812189 3.546683 3.551394 1.419081 0.000000 2.865289 5.019736 3.204755 3.201239 2.449730 2.574702 1.357387 3.618764 3.622004 1.459247 2.466549 0.000000 3.759032 2.497603 5.627630 5.624051 4.974007 4.413336 3.751603 5.422851 5.430363 1.420967 2.454917 2.524390 0.000000 2.396841 3.690957 6.413453 6.411915 5.708950 3.816897 4.224243 4.638627 4.644124 2.456815 1.412139 3.771411 2.836140 0.000000 4.227322 1.404910 6.889120 6.885829 6.231467 5.239959 4.896328 6.188795 6.196858 2.451878 2.826236 3.805369 1.411598 2.453148 0.000000 3.691567 2.385211 7.219185 7.216747 6.533580 4.993847 5.079626 5.855007 5.862196 2.827414 2.437092 4.285727 2.450912 1.405763 1.420277 0.000000 6.520962 1.462763 8.215512 8.211100 7.655901 7.299356 6.575845 8.252234 8.261264 4.309355 5.133451 5.264801 2.889103 4.901209 2.449961 3.724223 0.000000 2.713325 7.178035 3.283610 4.558542 3.411771 2.193033 2.771674 1.102167 3.518294 3.883561 3.498117 3.543447 5.119958 4.519656 5.861951 5.603787 7.826066 0.000000 2.599884 7.988282 4.304020 4.941065 4.122551 2.166873 3.488138 1.103059 2.780985 4.694881 3.876078 4.501513 6.037212 4.722796 6.609240 6.044113 8.826151 1.793233 0.000000 3.416231 8.459052 2.749870 3.702716 2.851784 2.200060 2.862376 1.103626 2.831663 4.827270 4.508925 4.095263 6.196148 5.683087 7.093180 6.868719 9.035050 1.789724 1.793831 0.000000 2.598474 7.995390 4.930455 4.308606 4.119712 2.166738 3.488001 2.781613 1.103042 4.699138 3.879377 4.503637 6.042976 4.726993 6.615626 6.049828 8.833475 3.784668 2.546827 3.160522 0.000000 2.713244 7.194408 4.546648 3.277979 3.404076 2.193030 2.771089 3.518368 1.102151 3.894375 3.507053 3.548771 5.133814 4.530363 5.877086 5.617549 7.842630 4.361548 3.784674 3.845512 1.793200 0.000000 3.415652 8.467953 3.687167 2.758816 2.847928 2.199941 2.863138 2.830762 1.103636 4.833173 4.513085 4.099196 6.203821 5.687913 7.101160 6.875465 9.044562 3.845154 3.158154 2.655773 1.793718 1.789833 0.000000 3.961135 5.186203 3.265778 3.259653 2.654614 3.560827 2.132403 4.501110 4.503733 2.212107 3.457967 1.095947 2.767507 4.660902 4.170953 4.939114 5.120448 4.352558 5.463134 4.814090 5.464894 4.356614 4.817795 0.000000 4.642697 2.794503 5.662123 5.657824 5.077076 5.049212 4.092355 6.045079 6.052686 2.170928 3.439038 2.743209 1.094710 3.930663 2.190834 3.452917 2.592702 5.706384 6.782209 6.692140 6.788105 5.720151 6.700306 2.532257 0.000000 2.595102 4.565499 6.993307 6.992444 6.305660 4.105599 4.845635 4.757507 4.761552 3.441333 2.167543 4.633405 3.929501 1.093440 3.450207 2.180902 5.868567 4.729859 4.583957 5.837299 4.586944 4.738114 5.840600 5.600302 5.023928 0.000000 4.576032 2.559295 8.288781 8.286388 7.612969 5.961854 6.150129 6.755425 6.762726 3.921031 3.436423 5.379531 3.431363 2.181107 2.167306 1.093836 4.018806 6.492282 6.829964 7.803346 6.835877 6.506313 7.810205 6.015059 4.346022 2.532958 0.000000 6.528596 2.133032 7.738438 7.996640 7.335986 7.178518 6.347897 7.988973 8.282512 4.233759 5.188478 5.026304 2.876497 5.134099 2.774575 4.094720 1.108048 7.451743 8.637622 8.716867 8.907484 7.979389 8.997643 4.775708 2.386843 6.139345 4.517889 0.000000 7.511353 2.047887 9.301836 9.297362 8.754538 8.357005 7.670523 9.293622 9.303006 5.376188 6.112178 6.363522 3.961589 5.722947 3.328209 4.432871 1.099504 8.844351 9.829777 10.100200 9.837480 8.861553 10.110104 6.207172 3.686013 6.613371 4.486880 1.803886 0.000000 6.528414 2.133020 8.001010 7.733668 7.335966 7.179643 6.348193 8.275706 7.999835 4.233826 5.188501 5.026093 2.876586 5.134026 2.774591 4.094633 1.108047 7.965116 8.902528 8.990938 8.646952 7.469652 8.729056 4.774726 2.386942 6.139219 4.517753 1.810106 1.803886 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9258992 0.2631926 0.2228483</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= 192 192 192 192 193 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 42591 LenC2= 7429 LenP2D= 24741.</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= 196 RedAO= T EigKep= 4.80D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30.</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">-819.147285752011</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.230278909439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082993157428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.498969424062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.731309485377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.226043445793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.727074021731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.953565680045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.272477765747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.535988999673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.582423319628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.546414016635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010425016962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557067213116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010653196481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557456270483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389057367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557499000980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042730496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557516029145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017028166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557527961878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011932733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557531775933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003814054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557536165673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004389741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557632134057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095968384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557632442623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557632374996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557632504441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557632509127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557632509431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557632509664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.557632509712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-819.557632510</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.171507266998e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.354062320133e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.497745386917e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   939524096 MDV=   753017416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017416 LenY=   752978559</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=  19306 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">-8.66314284e-01 2.22506284e-02 1.73663932e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001444871 -0.009909055 -0.000103122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034529721 -0.012338652 0.000008959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028696624 0.021889973 0.062147117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028723866 0.021875742 -0.062044723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013775251 -0.024493281 -0.000108444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030294440 -0.014608205 0.000023611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007216155 -0.004858718 -0.000024080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001748486 -0.000221946 0.009366711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001741296 -0.000264278 -0.009206891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000610170 0.015001262 -0.000080819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015071686 -0.006556159 0.000051865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027761722 -0.011999459 0.000059856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010532364 0.002405124 0.000005122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004367458 -0.006132893 -0.000027120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013348391 0.014301173 -0.000014619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007259038 -0.013692296 0.000031973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015737395 0.011994073 0.000000751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001905213 0.003813745 0.003617975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000548771 -0.004679272 -0.004771304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004679247 0.003305516 -0.000010313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000569934 -0.004645615 0.004761686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001904875 0.003821436 -0.003684955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004713355 0.003319651 0.000015067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001385296 0.006527752 -0.000015967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002288198 0.004228484 -0.000002280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003238696 -0.004027284 -0.000002651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005504413 -0.001019469 -0.000000137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007078022 0.004832258 0.004195446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005659124 -0.002707639 0.000011961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007084167 0.004838031 -0.004200674</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062147117</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013784949</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-819.582007866562</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.582029144473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021277911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.582022467002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006677471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.582033708500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011241498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.582033940730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.582034060937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.582034095263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.582034096878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.582034097022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.582034097057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.582034097058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-819.582034097</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.158078844877e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.297008522401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470224790465e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   939524096 MDV=   753017416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017416 LenY=   752978559</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">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 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 V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.158078844877D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1590.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T23:16:28.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.259015 -0.235491 -0.158093 -0.158119 -0.029343 0.149109 0.382592 -0.708705 -0.708698 0.404638 0.128174 -0.459465 -0.579587 -0.364367 0.329907 -0.343982 -0.564191 0.241019 0.246393 0.225403 0.246383 0.241140 0.225252 0.275817 0.254589 0.259419 0.259029 0.223015 0.254172 0.223007</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  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="196">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.13234 0.85934 0.94180 0.92773 0.94829 1.16158 1.31312 0.15446 0.38732 0.46821 1.13233 0.85936 0.94490 0.90330 1.07842 1.03367 1.31773 0.30316 0.20941 0.48167 1.13280 0.85876 0.99635 0.92623 1.19593 1.09762 0.97935 0.38606 0.36973 0.23258 1.13280 0.85875 0.99635 0.92634 1.19737 1.09688 0.97859 0.38697 0.36916 0.23215 1.15968 0.83048 0.89008 0.68984 0.99700 0.97087 0.93581 0.21980 0.26960 0.06470 1.17456 0.81379 0.74828 0.53039 0.73062 0.81843 0.92743 -0.00109 0.05072 0.05855 1.17434 0.81392 0.75765 0.37419 0.83313 0.86410 0.87087 -0.12618 -0.13943 0.19892 1.17424 0.81425 0.72791 0.69079 0.91701 0.92699 0.87250 0.19600 0.21929 0.14621 1.17424 0.81425 0.72789 0.69104 0.91635 0.92699 0.87327 0.19481 0.21945 0.14725 1.17425 0.81395 0.74780 0.41125 0.91139 0.90116 0.82674 -0.13396 -0.29682 0.22987 1.17439 0.81382 0.76713 0.35130 0.80066 0.92098 0.82537 0.00173 0.02655 0.19253 1.17434 0.81394 0.74969 0.59482 0.91501 0.94899 0.76391 0.03708 0.19061 0.24207 1.17428 0.81403 0.74213 0.56981 0.90255 0.93430 0.80690 0.10239 0.18974 0.29166 1.17433 0.81409 0.74902 0.54428 0.90283 0.94524 0.78389 0.02753 0.16184 0.25142 1.17443 0.81401 0.77000 0.33067 0.78723 0.92838 0.82399 0.00626 -0.13830 0.20281 1.17436 0.81409 0.75076 0.56283 0.94100 0.90654 0.77163 0.10954 0.06562 0.24138 1.17435 0.81432 0.74813 0.68753 0.97240 0.69984 0.96380 0.23096 0.05990 0.18579 0.50856 0.25000 0.50790 0.25226 0.50771 0.26685 0.50789 0.25208 0.50854 0.24972 0.50775 0.26725 0.51026 0.22588 0.51436 0.23806 0.51112 0.23208 0.51076 0.23186 0.51174 0.26804 0.51283 0.23899 0.51174 0.26803</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.294188 -0.263950 -0.175411 -0.175376 -0.027851 0.148318 0.378483 -0.685207 -0.685541 0.414359 0.125545 -0.430461 -0.527791 -0.354472 0.300525 -0.337741 -0.537006 0.241441 0.239844 0.225443 0.240030 0.241747 0.225000 0.263859 0.247587 0.256795 0.257372 0.220229 0.248180 0.220237</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.02560964e+00 1.60924284e-02 4.31754695e-03</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">-2.6068 0.0409 0.0110</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6072</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.1918 -91.7515 -104.4548</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.6652 0.0060 0.0132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.0591 8.3812 -4.3221 -18.6652 0.0060 0.0132</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-62.9622 6.7975 0.1588 -48.7546 -12.6033 0.0578 -5.9697 -5.4117 0.0985 0.0098</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4664.8902 -1172.0865 -362.3475 -254.9870 0.2736 44.4747 0.3433 0.6234 0.3383 -884.5760 -885.3431 -283.7057 0.3988 0.3174 -0.1401</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">-819.5820341</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.819E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.975E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.0178287,6.2312071,-3.2133784,-13.877138,0.0044746,0.0097801</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H13N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0256096 0.0160924 0.0043175</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.6860489"
                        y3="-1.75739769"
                        z3="-0.00392817">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000648793 -0.000545932 -0.000082551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000210229 -0.000184862 0.000001327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005812 -0.000188214 -0.000206893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000048121 -0.000135042 0.000216859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000143041 0.000331227 -0.000021464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000777184 0.000646727 0.000085785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000594420 -0.000230812 -0.000005509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000150284 0.000011083 -0.000180876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000169346 0.000019127 0.000181496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014359 -0.000099591 -0.000002388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000461874 0.000016806 0.000035971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000269091 0.000192808 -0.000027023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000284808 0.000026834 0.000004129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000274499 0.000014617 0.000004927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000248699 0.000188741 -0.000001689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000022698 -0.000170518 -0.000002331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000222814 0.000304857 -0.000000236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000028214 0.000014883 0.000120496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013097 -0.000095994 0.000035531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000023510 -0.000008474 0.000024977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016467 -0.000090692 -0.000036013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000025148 0.000012205 -0.000121408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000033084 -0.000013462 -0.000016750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000026342 0.000032537 -0.000007047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000024710 0.000147789 0.000001200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000039579 -0.000075007 -0.000000081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000035250 -0.000039216 -0.000000614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000015079 -0.000044300 0.000026363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000143545 0.000005991 -0.000000027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000014893 -0.000044116 -0.000026160</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.43625782"
                        y3="0.56934737"
                        z3="0.00142205"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.49851842"
                        y3="1.65641112"
                        z3="1.13855594"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.49259155"
                        y3="1.66130555"
                        z3="-1.14566284"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.99452156"
                        y3="1.32641359"
                        z3="-0.002975"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.00557714"
                        y3="-1.02218173"
                        z3="0.00078363"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.76616004"
                        y3="0.49236826"
                        z3="-0.00157089"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.73050432"
                        y3="-1.48519676"
                        z3="1.28379276"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.73996534"
                        y3="-1.4877223"
                        z3="-1.27580681"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67201227"
                        y3="0.31478168"
                        z3="-0.00098784"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.55228617"
                        y3="-1.09923911"
                        z3="-0.0020084"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.55482842"
                        y3="1.10488424"
                        z3="-0.00204019"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.96206662"
                        y3="0.91052024"
                        z3="0.00019062"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.70566915"
                        y3="-1.9140052"
                        z3="-0.00203215"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.11398516"
                        y3="0.0946207"
                        z3="0.00032104"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.97942496"
                        y3="-1.31926694"
                        z3="-0.00083923"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.62996504"
                        y3="2.01922758"
                        z3="0.00243752"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.17924196"
                        y3="-1.16353317"
                        z3="2.18235464"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.7902158"
                        y3="-2.58662469"
                        z3="1.27835936"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.75354776"
                        y3="-1.07449722"
                        z3="1.3357468"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7981903"
                        y3="-2.58920164"
                        z3="-1.26845414"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.19633196"
                        y3="-1.1665457"
                        z3="-2.1791593"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.76400932"
                        y3="-1.07858609"
                        z3="-1.32000201"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.48733125"
                        y3="2.19874957"
                        z3="-0.00333909"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.03731706"
                        y3="2.00264046"
                        z3="0.00088778"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.59142013"
                        y3="-3.00145948"
                        z3="-0.00298258"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.88671577"
                        y3="-1.93025022"
                        z3="-0.00076785"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.19197585"
                        y3="2.48486047"
                        z3="0.90749049"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.71974616"
                        y3="2.16512192"
                        z3="0.00322849"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.19314191"
                        y3="2.48595517"
                        z3="-0.90261468"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1326999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13NO4/c1-12(2)11(13(14)15)7-8-6-9(16-3)4-5-10(8)17-12/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,14,13,12,10,15,11,7,6,5,3,4,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30OOO1O1NCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s6;;s1s10;s7s10;s10;s11;s2s13;s14s15;s2;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042464</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-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H13NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.68605"
                        y3="-1.7574"
                        z3="-0.00393"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.43626"
                        y3="0.56935"
                        z3="0.00142"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.49852"
                        y3="1.65641"
                        z3="1.13856"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.49259"
                        y3="1.66131"
                        z3="-1.14566"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.99452"
                        y3="1.32641"
                        z3="-0.00298"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.00558"
                        y3="-1.02218"
                        z3="0.00078"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.76616"
                        y3="0.49237"
                        z3="-0.00157"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.7305"
                        y3="-1.4852"
                        z3="1.28379"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.73997"
                        y3="-1.48772"
                        z3="-1.27581"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67201"
                        y3="0.31478"
                        z3="-0.00099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.55229"
                        y3="-1.09924"
                        z3="-0.00201"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.55483"
                        y3="1.10488"
                        z3="-0.00204"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.96207"
                        y3="0.91052"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.70567"
                        y3="-1.91401"
                        z3="-0.00203"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.11399"
                        y3="0.09462"
                        z3="0.00032"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.97943"
                        y3="-1.31927"
                        z3="-0.00084"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.62997"
                        y3="2.01923"
                        z3="0.00244"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.17924"
                        y3="-1.16353"
                        z3="2.18236"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.79022"
                        y3="-2.58663"
                        z3="1.27836"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.75355"
                        y3="-1.0745"
                        z3="1.33575"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.79819"
                        y3="-2.5892"
                        z3="-1.26845"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.19633"
                        y3="-1.16655"
                        z3="-2.17916"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.76401"
                        y3="-1.07859"
                        z3="-1.3200"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.48733"
                        y3="2.19875"
                        z3="-0.00334"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.03732"
                        y3="2.00264"
                        z3="0.00089"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.59142"
                        y3="-3.00146"
                        z3="-0.00298"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.88672"
                        y3="-1.93025"
                        z3="-0.00077"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.19198"
                        y3="2.48486"
                        z3="0.90749"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.71975"
                        y3="2.16512"
                        z3="0.00323"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.19314"
                        y3="2.48596"
                        z3="-0.90262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1326999999999</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/C12H13NO4/c1-12(2)11(13(14)15)7-8-6-9(16-3)4-5-10(8)17-12/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,14,13,12,10,15,11,7,6,5,3,4,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30OOO1O1NCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s6;;s1s10;s7s10;s10;s11;s2s13;s14s15;s2;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s17;s17;/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-13989.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=000042464-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000042464</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000809 0.000205 0.021588 0.005618</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.989400e-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">1191.3937872130</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.686049"
                                 y3="-1.757398"
                                 z3="-0.003928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.436258"
                                 y3="0.569347"
                                 z3="0.001422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.498518"
                                 y3="1.656411"
                                 z3="1.138556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.492592"
                                 y3="1.661306"
                                 z3="-1.145663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.994522"
                                 y3="1.326414"
                                 z3="-0.002975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.005577"
                                 y3="-1.022182"
                                 z3="0.000784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.76616"
                                 y3="0.492368"
                                 z3="-0.001571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.730504"
                                 y3="-1.485197"
                                 z3="1.283793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.739965"
                                 y3="-1.487722"
                                 z3="-1.275807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.672012"
                                 y3="0.314782"
                                 z3="-0.000988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.552286"
                                 y3="-1.099239"
                                 z3="-0.002008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.554828"
                                 y3="1.104884"
                                 z3="-0.00204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.962067"
                                 y3="0.91052"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.705669"
                                 y3="-1.914005"
                                 z3="-0.002032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.113985"
                                 y3="0.094621"
                                 z3="0.000321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.979425"
                                 y3="-1.319267"
                                 z3="-0.000839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.629965"
                                 y3="2.019228"
                                 z3="0.002438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.179242"
                                 y3="-1.163533"
                                 z3="2.182355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.790216"
                                 y3="-2.586625"
                                 z3="1.278359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.753548"
                                 y3="-1.074497"
                                 z3="1.335747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.79819"
                                 y3="-2.589202"
                                 z3="-1.268454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.196332"
                                 y3="-1.166546"
                                 z3="-2.179159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.764009"
                                 y3="-1.078586"
                                 z3="-1.320002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.487331"
                                 y3="2.19875"
                                 z3="-0.003339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.037317"
                                 y3="2.00264"
                                 z3="0.000888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.59142"
                                 y3="-3.001459"
                                 z3="-0.002983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.886716"
                                 y3="-1.93025"
                                 z3="-0.000768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.191976"
                                 y3="2.48486"
                                 z3="0.90749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.719746"
                                 y3="2.165122"
                                 z3="0.003228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.193142"
                                 y3="2.485955"
                                 z3="-0.902615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1326999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO4/c1-12(2)11(13(14)15)7-8-6-9(16-3)4-5-10(8)17-12/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,14,13,12,10,15,11,7,6,5,3,4,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30OOO1O1NCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s6;;s1s10;s7s10;s10;s11;s2s13;s14s15;s2;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.625993 0.000000 4.568298 8.089218 0.000000 4.568126 8.085471 2.284232 0.000000 3.852135 7.469248 1.290737 1.290722 0.000000 1.510536 6.635526 3.270819 3.275158 2.548319 0.000000 2.495615 6.202896 2.378224 2.378220 1.484759 1.533358 0.000000 2.431484 7.564926 3.237382 4.047656 3.103326 1.544673 2.548114 0.000000 2.430838 7.573706 4.036103 3.240334 3.099074 1.544583 2.548084 2.559619 0.000000 2.477553 3.772845 4.526792 4.524084 3.803535 2.992818 2.444631 4.058042 4.063960 0.000000 1.402373 4.227225 5.030259 5.028876 4.296934 2.559025 2.812189 3.546683 3.551394 1.419081 0.000000 2.865289 5.019736 3.204755 3.201240 2.449731 2.574702 1.357388 3.618764 3.622004 1.459246 2.466548 0.000000 3.759032 2.497603 5.627630 5.624052 4.974008 4.413336 3.751604 5.422851 5.430363 1.420967 2.454917 2.524390 0.000000 2.396840 3.690957 6.413453 6.411915 5.708950 3.816897 4.224243 4.638626 4.644123 2.456815 1.412139 3.771411 2.836139 0.000000 4.227322 1.404910 6.889119 6.885829 6.231467 5.239958 4.896327 6.188794 6.196857 2.451878 2.826236 3.805368 1.411597 2.453149 0.000000 3.691567 2.385211 7.219185 7.216747 6.533581 4.993847 5.079626 5.855007 5.862196 2.827414 2.437092 4.285727 2.450912 1.405763 1.420277 0.000000 6.520962 1.462764 8.215512 8.211101 7.655901 7.299356 6.575845 8.252234 8.261264 4.309355 5.133451 5.264800 2.889103 4.901209 2.449962 3.724224 0.000000 2.713325 7.178035 3.283609 4.558542 3.411771 2.193033 2.771674 1.102167 3.518294 3.883562 3.498117 3.543447 5.119959 4.519656 5.861952 5.603787 7.826066 0.000000 2.599884 7.988282 4.304020 4.941066 4.122552 2.166873 3.488138 1.103059 2.780985 4.694882 3.876077 4.501513 6.037212 4.722796 6.609240 6.044113 8.826151 1.793234 0.000000 3.416231 8.459052 2.749870 3.702717 2.851784 2.200060 2.862376 1.103627 2.831664 4.827270 4.508925 4.095264 6.196149 5.683087 7.093180 6.868719 9.035050 1.789724 1.793832 0.000000 2.598473 7.995390 4.930455 4.308607 4.119713 2.166738 3.488001 2.781613 1.103042 4.699138 3.879377 4.503637 6.042976 4.726993 6.615626 6.049828 8.833475 3.784668 2.546827 3.160523 0.000000 2.713244 7.194408 4.546648 3.277980 3.404076 2.193030 2.771089 3.518368 1.102150 3.894375 3.507053 3.548771 5.133815 4.530363 5.877086 5.617549 7.842630 4.361549 3.784673 3.845512 1.793200 0.000000 3.415651 8.467953 3.687167 2.758817 2.847928 2.199941 2.863138 2.830762 1.103636 4.833172 4.513085 4.099196 6.203821 5.687912 7.101160 6.875465 9.044562 3.845154 3.158154 2.655773 1.793718 1.789832 0.000000 3.961136 5.186203 3.265778 3.259654 2.654614 3.560827 2.132404 4.501111 4.503733 2.212107 3.457967 1.095947 2.767508 4.660902 4.170953 4.939114 5.120447 4.352559 5.463135 4.814091 5.464894 4.356615 4.817795 0.000000 4.642697 2.794503 5.662123 5.657825 5.077076 5.049212 4.092354 6.045078 6.052685 2.170927 3.439037 2.743208 1.094710 3.930662 2.190833 3.452917 2.592702 5.706384 6.782209 6.692140 6.788105 5.720151 6.700305 2.532257 0.000000 2.595102 4.565499 6.993306 6.992444 6.305660 4.105599 4.845634 4.757507 4.761552 3.441333 2.167543 4.633404 3.929500 1.093440 3.450207 2.180902 5.868567 4.729859 4.583957 5.837299 4.586943 4.738113 5.840599 5.600302 5.023927 0.000000 4.576032 2.559294 8.288780 8.286389 7.612969 5.961854 6.150129 6.755425 6.762726 3.921032 3.436423 5.379531 3.431363 2.181108 2.167306 1.093836 4.018807 6.492282 6.829964 7.803347 6.835877 6.506313 7.810205 6.015059 4.346022 2.532958 0.000000 6.528596 2.133031 7.738438 7.996641 7.335986 7.178518 6.347897 7.988973 8.282512 4.233759 5.188477 5.026303 2.876496 5.134098 2.774574 4.094719 1.108046 7.451743 8.637622 8.716867 8.907483 7.979389 8.997642 4.775708 2.386843 6.139344 4.517888 0.000000 7.511353 2.047887 9.301836 9.297363 8.754538 8.357005 7.670523 9.293621 9.303005 5.376188 6.112178 6.363522 3.961589 5.722947 3.328209 4.432871 1.099504 8.844351 9.829777 10.100200 9.837480 8.861553 10.110103 6.207172 3.686013 6.613371 4.486879 1.803886 0.000000 6.528414 2.133020 8.001010 7.733668 7.335966 7.179643 6.348193 8.275706 7.999835 4.233826 5.188501 5.026093 2.876586 5.134026 2.774590 4.094633 1.108048 7.965116 8.902528 8.990938 8.646952 7.469652 8.729056 4.774726 2.386942 6.139219 4.517753 1.810106 1.803886 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H13NO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.706271"
                                 y3="1.746504"
                                 z3="-0.004461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.524999"
                                 y3="-0.323662"
                                 z3="0.000819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.345878"
                                 y3="-1.801662"
                                 z3="1.141109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.340348"
                                 y3="-1.807775"
                                 z3="-1.143108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.859162"
                                 y3="-1.447865"
                                 z3="-0.000792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.987761"
                                 y3="0.946835"
                                 z3="0.001136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.673619"
                                 y3="-0.553998"
                                 z3="-0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.734378"
                                 y3="1.374227"
                                 z3="1.284067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.744659"
                                 y3="1.37458"
                                 z3="-1.275531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.752764"
                                 y3="-0.255862"
                                 z3="-0.000594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.563145"
                                 y3="1.150492"
                                 z3="-0.002496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.433435"
                                 y3="-1.105763"
                                 z3="-0.000754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.070744"
                                 y3="-0.786969"
                                 z3="0.000573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.674755"
                                 y3="2.021387"
                                 z3="-0.003405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.180834"
                                 y3="0.084986"
                                 z3="-0.000182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.976406"
                                 y3="1.490472"
                                 z3="-0.002219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.790284"
                                 y3="-1.762167"
                                 z3="0.002717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.167612"
                                 y3="1.08086"
                                 z3="2.182668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.848574"
                                 y3="2.471341"
                                 z3="1.277936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.735809"
                                 y3="0.913392"
                                 z3="1.336604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.85737"
                                 y3="2.471828"
                                 z3="-1.268875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.186034"
                                 y3="1.080126"
                                 z3="-2.178842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.747193"
                                 y3="0.915194"
                                 z3="-1.319144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.311839"
                                 y3="-2.194943"
                                 z3="-0.001363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.199997"
                                 y3="-1.87402"
                                 z3="0.001957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.506781"
                                 y3="3.101847"
                                 z3="-0.005028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.85232"
                                 y3="2.145645"
                                 z3="-0.002825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.376147"
                                 y3="-2.248321"
                                 z3="0.908207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.885954"
                                 y3="-1.853902"
                                 z3="0.003265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.376866"
                                 y3="-2.250559"
                                 z3="-0.901898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1326999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO4/c1-12(2)11(13(14)15)7-8-6-9(16-3)4-5-10(8)17-12/h4-7H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,14,13,12,10,15,11,7,6,5,3,4,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30OOO1O1NCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s6;;s1s10;s7s10;s10;s11;s2s13;s14s15;s2;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9258991 0.2631926 0.2228483</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= 8256 NPrTT= 42591 LenC2= 7429 LenP2D= 24741.</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= 196 RedAO= T EigKep= 4.80D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 191 192 192 192 193 MxSgAt= 30 MxSgA2= 30.</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">-819.154778228163</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.243284903996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088506675833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-814.205045153440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.038239750556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.212620642841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.007575489401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-818.022958673066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.189661969775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.561407905370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.538449232303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.570884220024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009476314654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581251991296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010367771272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581762129670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000510138374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581786527202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024397532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581855223985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068696783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581873844420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018620435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581881389193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007544773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581889755472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008366279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581983295909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093540437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581983551765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581983507663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581983678827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581983686800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581983691357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581983691601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581983691628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.581983691653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-819.581983692</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.158081507012e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.297008996251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470225074645e+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=190329593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136534 IEndB=      136534 NGot=   939524096 MDV=   753017092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017092 LenY=   752978235</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=  19306 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523596 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=190202022.</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= 19306 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.93D-15 1.08D-09 XBig12= 5.78D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.93D-15 1.08D-09 XBig12= 7.67D+02 1.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.93D-15 1.08D-09 XBig12= 1.41D+00 1.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.93D-15 1.08D-09 XBig12= 7.21D-04 4.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 8.93D-15 1.08D-09 XBig12= 9.75D-08 3.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.93D-15 1.08D-09 XBig12= 9.19D-12 4.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.93D-15 1.08D-09 XBig12= 2.10D-15 4.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 440 with 93 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 161.74 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">237.777 0.895 148.351 -0.041 -0.001 99.098</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">439.925 20.858 296.225 -0.276 0.072 225.235</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">PT1814.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T23:24:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.81854 -18.81853 -18.80225 -18.79852 -14.22338 -10.00532 -9.97656 -9.97600 -9.97177 -9.95740 -9.94570 -9.93608 -9.92255 -9.91799 -9.91734 -9.90006 -9.89998 -1.12407 -0.97763 -0.97446 -0.96845 -0.80147 -0.79451 -0.73539 -0.71056 -0.68405 -0.65746 -0.63953 -0.63190 -0.57887 -0.56511 -0.55807 -0.51718 -0.50432 -0.48136 -0.46943 -0.45843 -0.45697 -0.43075 -0.41999 -0.41737 -0.41340 -0.41052 -0.39181 -0.38906 -0.37802 -0.36492 -0.35964 -0.35359 -0.34351 -0.33115 -0.33026 -0.31303 -0.30664 -0.29709 -0.29068 -0.28342 -0.26218 -0.25908 -0.24757 -0.22365 -0.18086</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.14441 -0.08761 -0.03704 -0.00228 0.01671 0.03849 0.06369 0.07182 0.08498 0.09198 0.10115 0.10539 0.10941 0.12181 0.13072 0.13844 0.14805 0.15413 0.15745 0.16100 0.16468 0.16668 0.17254 0.17957 0.18586 0.18643 0.19655 0.19733 0.21432 0.21963 0.22440 0.23000 0.25304 0.26315 0.27081 0.27996 0.28197 0.28676 0.28851 0.30495 0.31541 0.31709 0.32250 0.33824 0.34286 0.34561 0.35588 0.36374 0.37487 0.37893 0.38781 0.39481 0.40009 0.40071 0.41422 0.42419 0.43262 0.43296 0.45586 0.46748 0.49432 0.50626 0.51130 0.52038 0.54372 0.55844 0.57517 0.58038 0.58293 0.59526 0.62325 0.63937 0.65609 0.67528 0.69443 0.69877 0.71687 0.72732 0.73385 0.76150 0.77747 0.78640 0.79022 0.82423 0.85745 0.86745 0.88558 0.89277 0.92396 0.95467 0.96490 0.97942 0.98284 1.00061 1.03925 1.04140 1.05929 1.06516 1.08157 1.10721 1.12482 1.12953 1.13784 1.14334 1.16560 1.19616 1.22178 1.24974 1.25616 1.31128 1.34626 1.42912 1.45779 1.65571 1.67873 1.76121 1.82833 22.27590 22.44814 22.50561 22.52572 22.55649 22.58943 22.62107 22.62285 22.65062 22.70063 22.73376 22.77747 31.32065 41.47207 41.50764 41.54563 41.57684</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.294307 -0.263974 -0.175415 -0.175380 -0.027856 0.148433 0.378365 -0.685211 -0.685542 0.414049 0.125938 -0.430393 -0.527852 -0.354446 0.300644 -0.337696 -0.537050 0.241428 0.239840 0.225439 0.240025 0.241734 0.224996 0.263830 0.247570 0.256801 0.257369 0.220236 0.248180 0.220244</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.294307 -0.263974 -0.175415 -0.175380 -0.027856 0.148433 0.378365 0.021496 0.021213 0.414049 0.125938 -0.166563 -0.280282 -0.097645 0.300644 -0.080327 0.151610</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.02519439e+00 3.46892912e-02 4.01260382e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.37777051e+02 8.95029420e-01 1.48350553e+02 -4.07575726e-02 -8.68021218e-04 9.90977389e+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">-89.4779 -60.4554 -8.3710 -3.3711 -0.0010 -0.0007 -0.0005 5.3562 65.0772</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">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|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">-89.4718 -60.2881 65.0767 74.7869 124.4578 140.6557 162.8801 191.1867 195.8542 232.6801 238.1102 250.4929 270.9694 291.3906 305.9487 331.6353 353.4564 407.7889 423.3226 427.6749 459.2782 497.8161 532.1377 587.5068 599.7210 605.4383 653.2693 695.9856 711.5291 731.1550 753.3524 775.5528 823.7149 846.4034 856.0973 907.5676 921.3525 933.6461 946.4973 949.5798 985.9917 1000.2810 1001.7544 1114.5950 1115.3091 1130.9542 1156.3382 1176.8434 1184.7777 1204.0161 1220.7988 1230.7742 1263.0661 1270.6583 1334.7114 1360.6963 1382.6388 1396.6654 1399.8593 1424.7177 1447.9744 1450.5052 1457.0778 1467.2701 1468.8995 1470.5444 1479.7125 1485.7599 1585.2057 1618.1225 1663.0258 2955.2191 3000.4384 3003.2907 3040.5044 3101.4050 3107.9181 3111.3010 3115.1261 3127.3620 3140.3373 3152.0056 3161.0812 3181.0714</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">11.3922 3.7371 5.7349 3.5399 6.2905 3.8435 2.2964 3.9359 1.3603 1.0605 1.2253 3.2798 3.2238 8.5756 2.9910 3.8626 5.3278 4.1907 3.5153 4.1050 3.0734 4.0267 7.9253 6.4293 3.3777 5.9846 4.8432 6.9081 7.9346 3.2636 5.3406 5.1751 1.4427 1.5737 4.5443 1.5495 1.4931 5.0340 2.4701 1.3439 3.6831 1.2944 4.5427 1.2600 1.4110 2.1623 1.3562 1.9206 3.8721 2.3416 3.4628 10.3441 1.6031 2.8585 1.9842 7.1318 1.2891 8.4979 1.2182 2.0716 1.6746 1.0613 1.0478 1.0496 1.0903 1.2655 1.0697 1.8989 8.5338 6.5843 8.8478 1.0336 1.0348 1.0353 1.1037 1.1004 1.0998 1.1015 1.1011 1.0987 1.0931 1.0909 1.0882 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0537 0.0080 0.0143 0.0117 0.0574 0.0448 0.0359 0.0848 0.0307 0.0338 0.0409 0.1213 0.1395 0.4290 0.1650 0.2503 0.3922 0.4106 0.3712 0.4424 0.3820 0.5879 1.3222 1.3075 0.7158 1.2925 1.2178 1.9715 2.3668 1.0279 1.7858 1.8340 0.5767 0.6642 1.9623 0.7520 0.7468 2.5854 1.3038 0.7140 2.1097 0.7631 2.6859 0.9223 1.0341 1.6295 1.0684 1.5672 3.2024 2.0000 3.0407 9.2321 1.5068 2.7193 2.0826 7.7799 1.4519 9.7667 1.4065 2.4774 2.0686 1.3155 1.3107 1.3314 1.3861 1.6124 1.3799 2.4697 12.6347 10.1573 14.4172 5.3183 5.4889 5.5018 6.0117 6.2359 6.2592 6.2822 6.2954 6.3309 6.3512 6.3855 6.4064 6.5422</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0023 1.7613 1.3656 1.3360 3.7795 6.8588 0.1540 3.4110 0.8176 1.0608 0.2923 1.5139 2.3294 1.1881 2.8035 0.5196 0.3143 0.9511 7.0384 1.9755 9.8179 0.5694 1.3071 31.7698 1.2401 1.9427 8.6794 17.1289 17.6916 4.0886 5.6668 1.5530 44.5060 15.7522 43.4036 30.1881 0.6775 6.2547 14.5923 0.1060 1.8884 0.0516 63.3151 0.1321 9.7831 136.6358 2.4698 80.8951 18.7245 45.5334 68.6130 238.5586 0.2109 74.3607 4.8772 193.1496 2.4724 13.8168 14.9755 58.0437 2.0949 7.6340 1.0216 13.9125 3.1635 174.5315 16.3265 61.8438 11.7326 17.2558 16.5237 61.6336 6.8776 12.8553 50.7387 1.5338 20.2103 10.2072 26.0858 27.0177 3.9674 9.0092 2.3414 4.4586</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000005280 -0.000042947 0.000033421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000144802 0.000004523 0.000000056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000004941 -0.000043339 -0.000032170</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.436258"
                        y3="0.569347"
                        z3="0.001422"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.498518"
                        y3="1.656411"
                        z3="1.138556"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.492592"
                        y3="1.661306"
                        z3="-1.145663"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.994522"
                        y3="1.326414"
                        z3="-0.002975"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.005577"
                        y3="-1.022182"
                        z3="0.000784"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.76616"
                        y3="0.492368"
                        z3="-0.001571"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.730504"
                        y3="-1.485197"
                        z3="1.283793"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.739965"
                        y3="-1.487722"
                        z3="-1.275807"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.672012"
                        y3="0.314782"
                        z3="-0.000988"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.552286"
                        y3="-1.099239"
                        z3="-0.002008"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.554828"
                        y3="1.104884"
                        z3="-0.00204"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.962067"
                        y3="0.91052"
                        z3="0.000191"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.705669"
                        y3="-1.914005"
                        z3="-0.002032"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.113985"
                        y3="0.094621"
                        z3="0.000321"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.979425"
                        y3="-1.319267"
                        z3="-0.000839"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.629965"
                        y3="2.019228"
                        z3="0.002438"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.179242"
                        y3="-1.163533"
                        z3="2.182355"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.790216"
                        y3="-2.586625"
                        z3="1.278359"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.753548"
                        y3="-1.074497"
                        z3="1.335747"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.79819"
                        y3="-2.589202"
                        z3="-1.268454"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.196332"
                        y3="-1.166546"
                        z3="-2.179159"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.764009"
                        y3="-1.078586"
                        z3="-1.320002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.487331"
                        y3="2.19875"
                        z3="-0.003339"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.037317"
                        y3="2.00264"
                        z3="0.000888"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.59142"
                        y3="-3.001459"
                        z3="-0.002983"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.886716"
                        y3="-1.93025"
                        z3="-0.000768"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.191976"
                        y3="2.48486"
                        z3="0.90749"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.719746"
                        y3="2.165122"
                        z3="0.003228"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.193142"
                        y3="2.485955"
                        z3="-0.902615"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1326999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13NO4/c1-12(2)11(13(14)15)7-8-6-9(16-3)4-5-10(8)17-12/h4-7H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,17,16,14,13,12,10,15,11,7,6,5,3,4,2,1/E:(1,2)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30OOO1O1NCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s3s4;s1;s5s6;s6;s6;;s1s10;s7s10;s10;s11;s2s13;s14s15;s2;s8;s8;s8;s9;s9;s9;s12;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
