<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131482</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.6220"
                        y3="-1.3659"
                        z3="-0.2802"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5138"
                        y3="2.5675"
                        z3="-0.1778"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.5111"
                        y3="-2.0602"
                        z3="-0.5409"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.7077"
                        y3="-0.0133"
                        z3="0.2718"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.4094"
                        y3="-0.4057"
                        z3="0.0048"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.5639"
                        y3="-0.3676"
                        z3="0.1946"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.2831"
                        y3="0.9870"
                        z3="-0.4568"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5109"
                        y3="-0.3131"
                        z3="1.7274"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.9507"
                        y3="-0.8594"
                        z3="-0.2379"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8481"
                        y3="1.3884"
                        z3="-0.2507"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1297"
                        y3="0.2683"
                        z3="-0.2082"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.2826"
                        y3="-1.1465"
                        z3="-0.3485"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.4301"
                        y3="0.5487"
                        z3="-0.0481"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8962"
                        y3="1.9726"
                        z3="0.0869"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4911"
                        y3="-1.2008"
                        z3="0.2638"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.9357"
                        y3="1.7603"
                        z3="-0.0365"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.4442"
                        y3="0.9445"
                        z3="-1.5408"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.5232"
                        y3="-0.0169"
                        z3="2.0948"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.2482"
                        y3="0.3906"
                        z3="2.1276"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.7088"
                        y3="-1.3027"
                        z3="2.1555"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.7408"
                        y3="-0.1707"
                        z3="0.0790"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.0031"
                        y3="-0.9708"
                        z3="-1.3271"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.1631"
                        y3="-1.8493"
                        z3="0.1824"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9787"
                        y3="2.0759"
                        z3="0.2127"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4789"
                        y3="2.4502"
                        z3="0.9806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.6849"
                        y3="2.5521"
                        z3="-0.8190"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.1850"
                        y3="-1.3929"
                        z3="-0.0061"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1708"
                        y3="-1.8831"
                        z3="1.0585"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.5320"
                        y3="-0.9222"
                        z3="0.4506"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.4383"
                        y3="-1.6964"
                        z3="-0.7117"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" 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 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 15 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11129999999991</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15NO4/c1-6(11-14-4)8-7(12)5-10(2,3)15-9(8)13/h11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,15,7,13,10,11,12,6,5,2,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:30OO1O1ONCCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s6;s2s7;s10;s1s3s11;s5s11;s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s14;s14;s14;s5;s15;s15;s15;/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-22724.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=000131482.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">000131482</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 1 1 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 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 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 1 1 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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">6 12 10 12 5 15 13 27 7 8 9 10 16 17 18 19 20 21 22 23 11 12 13 14 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4523 1.359 1.2277 1.2255 1.3823 1.4227 1.3685 1.0124 1.5291 1.5347 1.5337 1.5043 1.0957 1.0967 1.0947 1.095 1.0962 1.095 1.0961 1.0962 1.4875 1.4803 1.3399 1.5043 1.0947 1.0959 1.096 1.0953 1.0936 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 13 1 1 1 7 7 8 6 6 6 10 10 16 6 6 6 18 18 19 6 6 6 21 21 22 2 2 7 10 10 12 1 1 3 5 5 11 13 13 13 24 24 25 4 4 4 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 4 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">12 15 13 27 27 7 8 9 8 9 9 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 7 11 11 12 13 13 3 11 11 11 14 14 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">123.002 106.2097 118.7903 119.1461 121.3998 110.5225 109.1801 105.8921 112.8103 109.2685 108.9215 110.6836 110.6366 111.0852 109.1048 106.6119 108.6026 112.0854 111.3835 110.5941 108.1191 106.0266 108.4128 111.6639 110.8569 110.8947 108.482 108.4931 106.2573 121.6113 122.8545 115.472 122.2697 118.935 118.7931 121.7257 115.0905 123.1665 123.5866 115.7817 120.6318 113.9558 111.575 111.5048 103.9877 103.6358 111.7298 110.7848 108.0903 110.8611 108.2461 110.4988 108.2545</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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">12 12 12 6 6 15 15 5 5 5 4 4 27 27 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 16 16 17 17 2 2 7 7 10 10 13 13 10 10 12 12 5 5 5 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">6 6 6 12 12 5 5 15 15 15 13 13 13 13 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 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">7 8 9 3 11 13 27 28 29 30 11 14 11 14 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 11 2 11 2 11 12 13 12 13 1 3 1 3 5 14 5 14 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">46.9286 -77.7165 165.1536 167.8865 -13.581 179.9984 9.2021 -62.7969 178.7591 60.261 -175.2721 4.695 -4.6915 175.2755 -54.0568 -175.1223 64.1777 68.4907 -52.5748 -173.2748 -170.1984 68.7361 -51.9639 61.8434 -176.8704 -56.2398 -61.4526 59.8336 -179.5358 177.0398 -61.674 58.9566 179.7861 -59.1255 58.6573 -61.1578 59.9306 177.7133 62.4826 -176.429 -58.6463 -150.0536 32.7361 -28.0853 154.7044 89.0207 -88.1896 -177.6357 1.8214 -0.4639 178.9933 -11.1551 167.3538 169.387 -12.1041 179.9732 0.0077 -0.5506 179.4839 0.0229 -117.3715 116.9164 179.991 62.5966 -63.1155</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</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= 7260 NPrTT= 36945 LenC2= 6697 LenP2D= 22413.</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= 180 RedAO= T EigKep= 9.32D-04 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 22 out of a maximum of 158</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">0.00117 0.00221 0.00294 0.00323 0.00717 0.00974 0.01328 0.01398 0.01689 0.01832 0.02183 0.02445 0.02877 0.03638 0.04159 0.04918 0.05454 0.05563 0.05592 0.05622 0.05651 0.06106 0.06715 0.07005 0.08201 0.08856 0.09444 0.10124 0.10458 0.10873 0.11049 0.14785 0.15407 0.15705 0.15989 0.16001 0.16003 0.16004 0.16008 0.16010 0.16030 0.16085 0.16386 0.16404 0.17124 0.20823 0.22276 0.23710 0.24906 0.25192 0.25781 0.26954 0.28078 0.28480 0.29113 0.29663 0.29767 0.31678 0.32266 0.33207 0.33885 0.33952 0.34090 0.34105 0.34111 0.34145 0.34171 0.34200 0.34235 0.34244 0.34269 0.34278 0.34374 0.35034 0.35912 0.37136 0.42602 0.47364 0.51067 0.58440 0.65877 0.83273 0.89847 1.17783</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02444128D-07.</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">0.00153679 0.00000246 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000220 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">2.87489 2.62523 2.41177 2.42602 2.71854 2.80734 2.55861 2.01126 2.90733 2.91234 2.89702 2.89967 2.08519 2.09512 2.08590 2.08804 2.08472 2.08771 2.08528 2.08522 2.77281 2.77773 2.72361 2.84861 2.07753 2.08439 2.08230 2.08950 2.08016 2.08759 2.08859 1.90789 2.10441 2.10889 2.04723 1.88329 1.87955 1.80706 1.96938 1.96109 1.95283 1.97388 1.93186 1.90471 1.88225 1.88871 1.87968 1.95067 1.91957 1.91933 1.88534 1.89384 1.89383 1.92294 1.93160 1.92647 1.89746 1.89531 1.88918 2.08268 2.18441 2.01519 2.09347 2.11841 2.07073 2.01616 2.10908 2.15793 2.05650 2.06842 2.15825 1.92994 1.92372 1.91939 1.91643 1.94513 1.82682 1.93232 1.81591 1.93464 1.92157 1.92367 1.93343 0.75056 -1.38021 2.83233 2.92913 -0.20495 -2.24105 1.13374 -1.02921 -3.09302 1.11125 -2.96946 0.17659 -0.05307 3.09298 -0.95813 -3.07241 1.14509 1.11625 -0.99804 -3.06373 -2.93924 1.22966 -0.83603 1.14892 -3.04026 -0.95563 -0.92762 1.16639 -3.03217 3.12353 -1.06565 1.01898 3.13881 -1.04530 1.04572 -1.11689 0.98218 3.07320 1.11957 -3.06455 -0.97353 -2.52609 0.65887 -0.38398 2.80098 1.64480 -1.45343 3.10578 -0.07254 -0.08206 3.02280 -0.16062 2.98912 3.01670 -0.11674 -3.03188 0.10501 0.07345 -3.07284 0.03946 -2.08281 2.19503 -3.09740 1.06351 -0.94184</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">-0.00013 0.00002 -0.00002 0.00002 0.00005 -0.00004 0.00000 0.00006 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00006 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">-0.00054 0.00006 0.00003 0.00005 0.00006 -0.00018 -0.00007 -0.00017 0.00005 0.00013 0.00006 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00015 0.00000 0.00001 0.00004 -0.00011 0.00004 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00006 -0.00036 0.00029 0.00013 0.00010 0.00014 -0.00017 -0.00008 -0.00007 0.00007 -0.00001 0.00008 0.00002 -0.00016 -0.00002 -0.00010 0.00000 0.00002 0.00001 0.00000 0.00006 -0.00003 0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00007 -0.00001 0.00008 0.00001 -0.00005 0.00004 0.00005 -0.00004 -0.00001 0.00006 -0.00006 0.00000 -0.00015 0.00009 -0.00012 0.00029 -0.00017 0.00008 0.00007 -0.00001 0.00011 -0.00003 -0.00011 -0.00002 0.00021 0.00029 0.00025 -0.00028 -0.00023 0.00085 0.00145 -0.00056 -0.00056 -0.00059 0.00037 0.00069 -0.00029 0.00002 0.00037 0.00030 0.00027 0.00047 0.00040 0.00038 0.00016 0.00009 0.00007 -0.00068 -0.00072 -0.00063 -0.00080 -0.00084 -0.00075 -0.00049 -0.00053 -0.00044 -0.00040 -0.00040 -0.00040 -0.00021 -0.00021 -0.00020 -0.00057 -0.00057 -0.00056 -0.00096 -0.00093 -0.00091 -0.00087 -0.00100 -0.00097 0.00088 0.00075 0.00084 0.00071 -0.00033 -0.00027 -0.00020 -0.00014 0.00074 0.00041 0.00061 0.00028 -0.00243 -0.00276 -0.00284 -0.00210 -0.00243 -0.00250</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">-0.00012 -0.00003 -0.00002 0.00005 0.00012 -0.00003 0.00001 0.00030 0.00003 0.00001 -0.00002 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00011 -0.00001 -0.00008 0.00002 0.00007 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00005 0.00023 -0.00031 0.00002 0.00005 -0.00004 -0.00005 0.00005 -0.00002 0.00010 0.00002 0.00007 -0.00006 0.00000 -0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00005 0.00001 -0.00005 -0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00005 -0.00003 0.00004 -0.00001 -0.00012 -0.00001 0.00013 -0.00012 0.00014 -0.00002 0.00016 -0.00002 -0.00004 0.00016 0.00002 -0.00030 0.00003 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00007 0.00009 0.00011 -0.00009 -0.00010 -0.00002 0.00070 -0.00042 -0.00040 -0.00035 0.00061 0.00003 -0.00001 -0.00059 0.00022 0.00021 0.00033 0.00026 0.00025 0.00038 0.00023 0.00022 0.00035 0.00049 0.00048 0.00045 0.00047 0.00045 0.00043 0.00046 0.00044 0.00042 -0.00009 -0.00006 -0.00006 -0.00007 -0.00004 -0.00003 -0.00011 -0.00008 -0.00008 -0.00050 -0.00049 -0.00045 -0.00044 -0.00065 -0.00065 0.00049 0.00046 0.00048 0.00045 -0.00020 -0.00021 -0.00017 -0.00018 0.00024 0.00084 0.00021 0.00081 -0.00115 -0.00144 -0.00104 -0.00176 -0.00204 -0.00165</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">-0.00066 0.00003 0.00001 0.00011 0.00017 -0.00020 -0.00006 0.00013 0.00007 0.00014 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00014 0.00011 0.00000 -0.00004 -0.00008 0.00011 0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00011 -0.00013 -0.00002 0.00015 0.00015 0.00010 -0.00022 -0.00003 -0.00009 0.00017 0.00001 0.00015 -0.00004 -0.00015 -0.00016 -0.00009 -0.00001 0.00003 0.00001 0.00003 0.00004 0.00003 0.00003 -0.00009 0.00000 0.00000 0.00004 -0.00011 -0.00003 0.00014 -0.00002 -0.00001 0.00003 -0.00007 -0.00005 0.00012 -0.00006 0.00009 -0.00002 0.00001 0.00007 -0.00016 0.00045 -0.00015 -0.00022 0.00009 -0.00002 0.00009 -0.00005 -0.00007 -0.00005 0.00028 0.00037 0.00036 -0.00037 -0.00033 0.00083 0.00215 -0.00099 -0.00096 -0.00094 0.00098 0.00072 -0.00031 -0.00057 0.00059 0.00051 0.00061 0.00073 0.00065 0.00075 0.00040 0.00031 0.00042 -0.00018 -0.00024 -0.00018 -0.00033 -0.00039 -0.00032 -0.00003 -0.00009 -0.00002 -0.00050 -0.00046 -0.00045 -0.00028 -0.00024 -0.00023 -0.00068 -0.00065 -0.00064 -0.00146 -0.00142 -0.00136 -0.00132 -0.00165 -0.00161 0.00137 0.00120 0.00133 0.00116 -0.00053 -0.00048 -0.00037 -0.00032 0.00098 0.00125 0.00081 0.00109 -0.00358 -0.00420 -0.00388 -0.00385 -0.00447 -0.00416</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.87423 2.62526 2.41179 2.42612 2.71871 2.80713 2.55855 2.01139 2.90741 2.91248 2.89707 2.89965 2.08518 2.09513 2.08590 2.08801 2.08471 2.08770 2.08528 2.08522 2.77281 2.77759 2.72372 2.84861 2.07749 2.08431 2.08241 2.08951 2.08017 2.08759 2.08863 1.90786 2.10429 2.10876 2.04722 1.88344 1.87970 1.80716 1.96916 1.96106 1.95274 1.97405 1.93187 1.90486 1.88221 1.88855 1.87951 1.95058 1.91956 1.91935 1.88535 1.89387 1.89387 1.92297 1.93163 1.92638 1.89746 1.89531 1.88922 2.08258 2.18437 2.01533 2.09345 2.11840 2.07076 2.01608 2.10903 2.15804 2.05644 2.06851 2.15823 1.92995 1.92379 1.91922 1.91688 1.94498 1.82660 1.93241 1.81588 1.93474 1.92153 1.92360 1.93338 0.75084 -1.37984 2.83270 2.92875 -0.20527 -2.24022 1.13589 -1.03020 -3.09398 1.11031 -2.96848 0.17731 -0.05337 3.09241 -0.95754 -3.07190 1.14569 1.11698 -0.99739 -3.06297 -2.93884 1.22998 -0.83561 1.14874 -3.04050 -0.95580 -0.92795 1.16600 -3.03249 3.12350 -1.06573 1.01896 3.13832 -1.04577 1.04527 -1.11716 0.98194 3.07297 1.11888 -3.06520 -0.97417 -2.52755 0.65745 -0.38534 2.79966 1.64315 -1.45504 3.10715 -0.07134 -0.08074 3.02397 -0.16115 2.98864 3.01633 -0.11706 -3.03090 0.10627 0.07427 -3.07175 0.03588 -2.08701 2.19115 -3.10126 1.05904 -0.94599</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">0.000128 0.000018 0.009155 0.001537</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.452987e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">6 12 10 12 5 15 13 27 7 8 9 10 16 17 18 19 20 21 22 23 11 12 13 14 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.5213 1.3892 1.2763 1.2838 1.4386 1.4856 1.354 1.0643 1.5385 1.5411 1.533 1.5344 1.1034 1.1087 1.1038 1.1049 1.1032 1.1048 1.1035 1.1035 1.4673 1.4699 1.4413 1.5074 1.0994 1.103 1.1019 1.1057 1.1008 1.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-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 5 4 4 13 1 1 1 7 7 8 6 6 6 10 10 16 6 6 6 18 18 19 6 6 6 21 21 22 2 2 7 10 10 12 1 1 3 5 5 11 13 13 13 24 24 25 4 4 4 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 4 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">12 15 13 27 27 7 8 9 8 9 9 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 7 11 11 12 13 13 3 11 11 11 14 14 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">119.6674 109.3141 120.5735 120.8307 117.2979 107.9045 107.6904 103.5369 112.8374 112.3622 111.8891 113.0949 110.6872 109.132 107.8448 108.215 107.6976 111.7654 109.9832 109.9693 108.0221 108.5089 108.5082 110.1762 110.6725 110.3786 108.7166 108.5934 108.242 119.3289 125.1572 115.462 119.9472 121.3762 118.6441 115.5173 120.8411 123.6401 117.8288 118.5118 123.6588 110.5776 110.221 109.9727 109.8034 111.4478 104.669 110.7137 104.0438 110.8468 110.098 110.2179 110.7772</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">12 12 12 6 6 15 15 5 5 5 4 4 27 27 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 16 16 17 17 2 2 7 7 10 10 13 13 10 10 12 12 5 5 5 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 6 6 12 12 5 5 15 15 15 13 13 13 13 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 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">7 8 9 3 11 13 27 28 29 30 11 14 11 14 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 11 2 11 2 11 12 13 12 13 1 3 1 3 5 14 5 14 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">43.0038 -79.0802 162.2808 167.8265 -11.7426 -128.4028 64.9582 -58.9696 -177.2171 63.67 -170.1376 10.1176 -3.0404 177.2148 -54.8965 -176.0361 65.6086 63.9561 -57.1834 -175.5387 -168.4061 70.4544 -47.9009 65.8283 -174.1938 -54.7534 -53.1488 66.8291 -173.7305 178.9651 -61.0571 58.3834 179.8408 -59.8914 59.9153 -63.9928 56.2749 176.0816 64.1463 -175.5859 -55.7792 -144.7343 37.7506 -22.0007 160.4842 94.2399 -83.2752 177.948 -4.1563 -4.7018 173.1938 -9.2031 171.264 172.8441 -6.6888 -173.7137 6.0169 4.2086 -176.0608 2.2607 -119.3363 125.7657 -177.4682 60.9349</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.6220"
                                 y3="-1.3659"
                                 z3="-0.2802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.5138"
                                 y3="2.5675"
                                 z3="-0.1778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.5111"
                                 y3="-2.0602"
                                 z3="-0.5409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.7077"
                                 y3="-0.0133"
                                 z3="0.2718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.4094"
                                 y3="-0.4057"
                                 z3="0.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.5639"
                                 y3="-0.3676"
                                 z3="0.1946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.2831"
                                 y3="0.9870"
                                 z3="-0.4568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5109"
                                 y3="-0.3131"
                                 z3="1.7274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.9507"
                                 y3="-0.8594"
                                 z3="-0.2379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.8481"
                                 y3="1.3884"
                                 z3="-0.2507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1297"
                                 y3="0.2683"
                                 z3="-0.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.2826"
                                 y3="-1.1465"
                                 z3="-0.3485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.4301"
                                 y3="0.5487"
                                 z3="-0.0481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.8962"
                                 y3="1.9726"
                                 z3="0.0869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.4911"
                                 y3="-1.2008"
                                 z3="0.2638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.9357"
                                 y3="1.7603"
                                 z3="-0.0365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.4442"
                                 y3="0.9445"
                                 z3="-1.5408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.5232"
                                 y3="-0.0169"
                                 z3="2.0948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.2482"
                                 y3="0.3906"
                                 z3="2.1276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.7088"
                                 y3="-1.3027"
                                 z3="2.1555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.7408"
                                 y3="-0.1707"
                                 z3="0.0790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.0031"
                                 y3="-0.9708"
                                 z3="-1.3271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.1631"
                                 y3="-1.8493"
                                 z3="0.1824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.9787"
                                 y3="2.0759"
                                 z3="0.2127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.4789"
                                 y3="2.4502"
                                 z3="0.9806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.6849"
                                 y3="2.5521"
                                 z3="-0.8190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.1850"
                                 y3="-1.3929"
                                 z3="-0.0061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.1708"
                                 y3="-1.8831"
                                 z3="1.0585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.5320"
                                 y3="-0.9222"
                                 z3="0.4506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.4383"
                                 y3="-1.6964"
                                 z3="-0.7117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" 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 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO4/c1-6(11-14-4)8-7(12)5-10(2,3)15-9(8)13/h11H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,15,7,13,10,11,12,6,5,2,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:30OO1O1ONCCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s6;s2s7;s10;s1s3s11;s5s11;s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s14;s14;s14;s5;s15;s15;s15;/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">1.1362146 0.3812279 0.3107773</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="|"
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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">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">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>
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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">11  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">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="180">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="180">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|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"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4624 -0.8634 1.4875</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2576</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.8924 -103.3193 -87.2665</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.1353 0.1384 -3.1238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.9336 -18.4932 -2.4404 -7.1353 0.1384 -3.1238</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.4882 -8.7785 -10.6556 23.2974 -30.6813 4.2338 -2.8162 2.0690 7.1381 -2.0492</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2849.9301 -1135.0982 -298.5622 -174.7214 19.6006 22.2044 -7.3658 11.0416 2.2741 -669.3830 -603.0979 -209.1860 -9.2426 -1.2279 -1.2117</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                                 x3="-1.674005"
                                 y3="-1.462784"
                                 z3="0.048471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.530751"
                                 y3="2.555927"
                                 z3="-0.304761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.472514"
                                 y3="-2.165811"
                                 z3="0.161647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.748971"
                                 y3="-0.350613"
                                 z3="0.742401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.381023"
                                 y3="-0.547026"
                                 z3="0.342807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.698802"
                                 y3="-0.352952"
                                 z3="0.228734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.239257"
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                                 z3="-0.605562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.789969"
                                 y3="-0.039833"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.305919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-0.813574"
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                                 z3="-0.268852">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-0.318813"
                                 y3="-1.158511"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="1.544245"
                                 y3="0.508956"
                                 z3="0.208997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.12582"
                                 y3="1.898762"
                                 z3="0.259207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.645762"
                                 y3="-1.043528"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.714324"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-1.681041">
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                              </property>
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                                 y3="0.388519"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.599229"
                                 y3="0.68918"
                                 z3="1.920806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.012785"
                                 y3="-0.961627"
                                 z3="2.2986">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="-4.825798"
                                 y3="-0.247536"
                                 z3="-0.222722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-3.881916"
                                 y3="-1.259886"
                                 z3="-1.365006">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-4.257123"
                                 y3="-1.874703"
                                 z3="0.271704">
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                                 id="a24"
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                                 y3="1.856484"
                                 z3="0.366123">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.689741"
                                 y3="2.464387"
                                 z3="1.099766">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="1.830431"
                                 y3="2.463086"
                                 z3="-0.639949">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="1.944652"
                                 y3="-1.517742"
                                 z3="0.350061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="4.418678"
                                 y3="-2.12505"
                                 z3="-0.254793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.653807"
                                 y3="-0.882437"
                                 z3="0.193717">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.55905"
                                 y3="-0.6008"
                                 z3="-1.226494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" 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 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO4/c1-6(11-14-4)8-7(12)5-10(2,3)15-9(8)13/h11H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,15,7,13,10,11,12,6,5,2,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:30OO1O1ONCCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s6;s2s7;s10;s1s3s11;s5s11;s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s14;s14;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.193070 0.000000 2.261548 4.849627 0.000000 5.579170 5.278308 3.790434 0.000000 4.167553 4.304194 2.509121 1.438588 0.000000 1.521326 3.666965 3.653520 6.468202 5.084811 0.000000 2.473968 2.429362 4.131474 6.255395 4.920645 1.538495 0.000000 2.472745 4.000321 4.199875 6.621143 5.379084 1.541143 2.565652 0.000000 2.399263 4.944550 4.648486 7.839800 6.423550 1.533038 2.551834 2.546950 0.000000 2.922332 1.276255 3.732824 4.960188 3.746366 2.563880 1.534438 3.122293 3.916763 0.000000 2.486817 2.436894 2.428896 3.725427 2.394250 2.908424 2.538380 3.407544 4.322265 1.467306 0.000000 1.389210 3.739948 1.283794 4.200379 2.781011 2.517239 2.865016 3.179477 3.701291 2.543028 1.469911 0.000000 3.777652 2.959669 2.881879 2.425736 1.353958 4.329748 3.885654 4.627655 5.757321 2.536218 1.441272 2.503802 0.000000 5.077703 2.794153 4.389043 2.815632 2.460488 5.324295 4.570629 5.486441 6.784530 3.043561 2.599594 3.918748 1.507419 0.000000 6.339266 6.305543 4.338171 1.485578 2.385410 7.390479 7.152547 7.753195 8.642071 5.946012 4.688455 4.974629 3.494572 3.903205 0.000000 3.447284 2.532323 5.186975 7.077713 5.812847 2.187227 1.103435 2.806540 2.899017 2.147037 3.427585 3.907761 4.665966 5.093699 8.051039 0.000000 2.748687 2.966663 4.302889 6.558500 5.200083 2.171229 1.108689 3.511549 2.700341 2.155744 2.974320 3.155344 4.259946 4.982887 7.257162 1.786211 0.000000 2.784977 3.510420 3.969359 5.812592 4.683255 2.203429 2.794260 1.103810 3.514372 2.763948 2.898692 2.986325 3.897059 4.642086 7.050356 3.085180 3.831428 0.000000 3.441377 4.225334 5.274913 7.514376 6.307274 2.181722 2.873958 1.104941 2.806005 3.597539 4.220415 4.192503 5.423845 6.082777 8.692359 2.674171 3.839709 1.787167 0.000000 2.665816 5.031020 4.261917 6.965374 5.752407 2.180233 3.511911 1.103187 2.783788 4.073986 4.071473 3.497802 5.224517 6.224645 8.061877 3.838968 4.334361 1.791241 1.792152 0.000000 3.388831 5.129675 5.647976 8.629528 7.235177 2.176933 2.837760 2.832018 1.104771 4.304878 4.996868 4.607845 6.429316 7.291354 9.504950 2.748522 3.056698 3.842124 2.641329 3.186535 0.000000 2.629440 5.187952 4.702386 7.968587 6.530635 2.182268 2.783676 3.505820 1.103483 4.150960 4.510687 3.844932 5.920262 6.979113 8.607176 3.258030 2.470688 4.359677 3.830839 3.777083 1.794597 0.000000 2.625264 5.817958 4.739866 8.163452 6.769990 2.178517 3.506278 2.767753 1.103452 4.722796 4.885573 4.007665 6.272291 7.414928 8.955006 3.899706 3.717022 3.787279 3.118630 2.547625 1.793187 1.788184 0.000000 5.921286 3.873142 4.874915 2.300771 2.545565 6.318457 5.633924 6.448221 7.778321 4.118590 3.495118 4.657413 2.155436 1.099381 3.284289 6.189734 5.996666 5.560886 7.090150 7.107285 8.336377 7.945692 8.356175 0.000000 5.276616 2.629003 4.878570 3.506046 3.181111 5.287287 4.575424 5.171307 6.790054 3.076992 2.920036 4.266971 2.153682 1.103011 4.772873 4.916414 5.191746 4.228044 5.639031 5.940415 7.180233 7.140635 7.408008 1.801926 0.000000 5.307301 2.386661 4.890110 3.675403 3.213990 5.403575 4.375922 5.766539 6.771340 2.907516 2.871641 4.271803 2.149706 1.101906 4.516678 4.807381 4.629802 5.046655 6.259825 6.619703 7.199092 6.856903 7.530327 1.818997 1.745395 0.000000 3.631618 4.811568 1.619470 2.184420 1.064313 4.788854 4.904015 5.149644 6.001226 3.999731 2.536972 2.308080 2.070683 3.422510 2.800659 5.890844 5.132748 4.600476 6.170280 5.355581 6.912343 6.079213 6.212533 3.606946 4.060097 4.103676 0.000000 6.136069 6.812554 3.968285 2.142786 2.645623 7.350691 7.302964 7.763498 8.493083 6.260146 4.893297 4.846409 3.926252 4.659663 1.105714 8.279876 7.359933 7.158887 8.771542 7.943551 9.433261 8.419081 8.695366 4.204398 5.508617 5.281890 2.618297 0.000000 7.352192 7.093630 5.337965 2.052387 3.293303 8.369448 8.121505 8.624548 9.662710 6.845159 5.627205 5.980149 4.338746 4.492890 1.100774 8.976503 8.276807 7.850145 9.543139 8.918892 10.507076 9.669648 9.960784 3.668632 5.266496 5.148372 3.766416 1.808533 0.000000 6.420244 6.059752 4.590858 2.143682 2.685032 7.406453 6.980157 7.943115 8.611992 5.782791 4.665634 5.079568 3.518700 3.791534 1.104705 7.862203 6.949238 7.297420 8.838952 8.359975 9.444984 8.467791 9.032848 3.220241 4.799978 4.144490 3.187694 1.813077 1.815162 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1331784 0.3600468 0.2967531</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= 176 176 176 176 176 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="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="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="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= 7260 NPrTT= 36945 LenC2= 6654 LenP2D= 22199.</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= 180 RedAO= T EigKep= 9.88D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 176 176 176 176 176 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">-744.334721228289</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.878429167341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.456292060947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.229736604181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.351307436840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.431090423841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201353819659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.690416456145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259326032304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.705797923341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015381467196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.711266598425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005468675084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.711956429029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000689830604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.712035985158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079556129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.712049428147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013442989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.712052049388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002621240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.712134817784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082768396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.712135001891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.712134994855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.712135085849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.712135098073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.712135098492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.712135098564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.712135098588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-744.712135099</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.424719776598e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.883639241505e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.325717508761e+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=135772945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117970 IEndB=      117970 NGot=   939524096 MDV=   806715932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715932 LenY=   806683091</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=  16290 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">5.75368105e-01 -3.39678714e-01 5.85246128e-01</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013557431 -0.036300340 -0.009459069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000290916 0.061914996 0.003206623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031551852 -0.051537455 -0.005223647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025421770 0.023131693 0.008562031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043991393 0.019005992 -0.005485889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028455184 0.012366030 0.006090330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002112901 -0.002924277 0.003813810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006303714 -0.001677190 0.004005827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001731521 -0.008514558 -0.004457246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024101 -0.054009328 -0.004115444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066290657 -0.017251495 -0.005836908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018112954 0.068414404 0.007500678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.080863413 0.019025639 0.008332064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027913183 0.006517508 0.002653120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023062509 -0.015414625 0.000100074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002740538 0.003389660 0.000411989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004708191 -0.002264405 -0.006661085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006232471 0.004527177 0.001285638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004071782 0.003788132 0.000688487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003223724 -0.005191861 -0.000182495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002228095 0.004719619 0.002543423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000383639 0.001317893 -0.005999731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000486982 -0.004268616 0.004103762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007813002 -0.010789632 0.000838904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008704988 0.004189116 -0.003817199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009766164 0.003478494 0.002329898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007672423 -0.017166796 -0.005357593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002158147 -0.007690092 0.005498957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002971685 0.004957418 0.001185923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000508025 -0.005743101 -0.006555229</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080863413</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020133825</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">-744.750557530473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750569246956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011716483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750568682941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000564015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750569353721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000670780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750569358109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750569363597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750569363774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750569363813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750569363812</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">-744.750569364</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.413035206755e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.841494610075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.305418906258e+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=135772945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117970 IEndB=      117970 NGot=   939524096 MDV=   806715932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715932 LenY=   806683091</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=  16290 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="180">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-18.834812 -18.795483 -18.753135 -18.735865 -14.083935 -10.027744 -9.991762 -9.981602 -9.980404 -9.965510 -9.919771 -9.907018 -9.899523 -9.894779 -9.894022 -1.016593 -0.996746 -0.930635 -0.924852 -0.842997 -0.746817 -0.722261 -0.681623 -0.654927 -0.639834 -0.633289 -0.566224 -0.556841 -0.526727 -0.509658 -0.485825 -0.460538 -0.436613 -0.429480 -0.416449 -0.414271 -0.392119 -0.389456 -0.386475 -0.379704 -0.372040 -0.363873 -0.354501 -0.350829 -0.347932 -0.341366 -0.339266 -0.329844 -0.322712 -0.301613 -0.298428 -0.284475 -0.260239 -0.245372 -0.228490 -0.200737 -0.189283 -0.077827 -0.056728 -0.013028 0.043599 0.055414 0.059866 0.083178 0.085066 0.104719 0.110963 0.112618 0.126804 0.130784 0.133920 0.135834 0.147180 0.152899 0.159248 0.162324 0.168182 0.174432 0.179020 0.184754 0.189313 0.198542 0.208053 0.212940 0.218532 0.225138 0.233618 0.243254 0.249113 0.255866 0.263181 0.272979 0.283623 0.295551 0.304948 0.311594 0.317059 0.323738 0.334553 0.349639 0.359939 0.365142 0.365423 0.377158 0.396511 0.406121 0.416974 0.419587 0.445792 0.466254 0.468933 0.482341 0.492622 0.502637 0.516331 0.529782 0.536747 0.549401 0.562077 0.577335 0.617286 0.662388 0.692804 0.723913 0.729285 0.772351 0.798103 0.806080 0.824865 0.825583 0.838889 0.864156 0.889145 0.901166 0.914711 0.925268 0.933845 0.952946 0.970198 0.995448 1.000483 1.017489 1.050708 1.059691 1.062184 1.071576 1.088224 1.102727 1.118521 1.123706 1.137276 1.144330 1.151950 1.195536 1.208246 1.239961 1.247033 1.290020 1.315646 1.376592 1.412693 1.601715 1.684813 1.740081 1.807167 22.325090 22.484418 22.502539 22.532046 22.575056 22.624035 22.628229 22.638151 22.662084 22.710949 31.449963 41.453916 41.532585 41.562662 41.600368</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">29.118347 29.115180 29.116958 29.117178 22.045085 15.957003 15.956631 15.956195 15.961525 15.958201 15.953292 15.954068 15.954690 15.955574 15.955332 2.427321 2.464495 2.589336 2.660108 2.139899 1.608869 1.788250 1.513701 1.527596 1.553695 1.415449 1.830750 1.658072 1.767900 1.630412 1.578392 1.488372 1.298468 1.289270 1.285866 1.242131 1.632858 1.432268 1.294175 1.498262 1.425942 1.506541 1.254342 1.332410 1.627414 1.589579 1.570898 1.454413 1.309969 1.814764 1.645462 2.150703 2.116500 2.356570 2.458631 1.965546 2.380903 1.970140 2.219384 2.842844 2.321143 1.993661 2.248956 1.187016 1.328293 1.132642 1.271168 1.240841 1.542741 1.349014 1.233054 1.381023 1.217307 1.172177 1.334633 0.977435 1.158725 1.376747 1.141565 1.174982 1.670609 1.488948 1.570375 1.489127 1.609842 1.818126 1.693971 1.566850 1.462314 1.457709 1.888809 1.535476 1.249447 1.769915 1.481690 1.451974 1.517377 1.916306 2.157178 1.880105 1.810567 1.719180 2.245505 2.130617 2.404858 2.538992 2.241270 2.252333 2.328507 2.543365 1.637462 2.079830 2.222254 2.327318 2.186458 2.692551 2.306712 2.603746 2.020721 1.935019 2.076396 2.517277 2.667749 2.329533 2.719651 2.608240 2.519767 2.578522 2.603965 2.748248 2.980380 2.912727 2.767981 2.803743 2.593467 2.830497 2.979716 2.827562 2.875801 2.774126 2.733420 2.611352 2.687631 2.829126 2.723835 2.742638 2.686586 2.965360 2.763694 2.785674 2.649102 2.718785 2.696720 2.751486 2.994902 2.786007 2.974606 2.959358 2.876946 2.895001 3.731631 5.050666 5.204784 5.257265 5.457500 57.416109 57.392985 57.418031 57.401806 57.413437 57.381388 57.389460 57.397437 57.384048 57.388649 80.070033 105.847026 105.846262 105.842639 105.838888</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.413035206755D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4121.899S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T11:26:22.000+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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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="180">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|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="180">1.13242 0.85923 0.95245 0.90604 0.98609 1.16221 1.26264 0.15137 0.36830 0.46231 1.13252 0.85918 0.97128 0.87421 1.31653 1.04826 1.00722 0.43066 0.23211 0.37886 1.13246 0.85925 0.96122 0.88831 1.17161 1.14515 1.07644 0.34947 0.33342 0.42404 1.13260 0.85908 0.96791 0.93462 0.85000 1.31331 1.17597 0.15268 0.43140 0.39510 1.15937 0.83083 0.84734 0.76640 0.83815 1.05459 1.12324 0.10660 0.19925 0.40558 1.17458 0.81393 0.75258 0.46851 0.79215 0.77616 0.90462 0.00469 0.01289 -0.02618 1.17424 0.81409 0.72380 0.67510 0.88345 0.90677 0.90605 0.11879 0.14506 0.19333 1.17422 0.81430 0.72461 0.70420 0.93146 0.93191 0.85820 0.22271 0.22383 0.12739 1.17423 0.81425 0.72616 0.70510 0.87577 0.91871 0.92585 0.15096 0.19813 0.22577 1.17460 0.81379 0.78275 0.35603 0.90571 0.86251 0.70283 0.07104 0.04721 0.18155 1.17416 0.81407 0.73043 0.46403 0.87400 0.87393 0.91666 -0.02269 -0.03668 0.31572 1.17457 0.81388 0.79475 0.24655 0.79873 0.90914 0.74896 0.01541 0.12638 0.15788 1.17454 0.81386 0.77699 0.37337 0.90682 0.89268 0.70912 -0.02465 -0.09272 0.14703 1.17415 0.81430 0.72683 0.70748 0.94446 0.86285 0.94429 0.19939 0.14227 0.23748 1.17440 0.81431 0.75440 0.67501 0.85077 0.91179 0.86144 0.13946 0.16935 0.14263 0.50654 0.25326 0.50607 0.24765 0.51004 0.25042 0.50814 0.27377 0.50843 0.25357 0.50827 0.28389 0.50916 0.25942 0.50839 0.25411 0.50757 0.25072 0.50109 0.23372 0.49928 0.22672 0.44285 0.17093 0.51134 0.25557 0.51044 0.24922 0.51127 0.25455</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 H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.243048 -0.250833 -0.341391 -0.212665 -0.331345 0.326081 -0.540684 -0.712828 -0.714927 0.101985 -0.103618 0.213767 0.322948 -0.753490 -0.493539 0.240194 0.246282 0.239536 0.218096 0.237999 0.207837 0.231419 0.237492 0.241716 0.265190 0.273999 0.386219 0.233089 0.240341 0.234177</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.40725433e-01 -1.70628551e-02 -2.06906447e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6286 -0.0434 -0.5259</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7119</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.0264 -105.6201 -88.2143</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6933 -5.2086 2.0204</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.9272 -20.6665 -3.2607 -3.6933 -5.2086 2.0204</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.1183 3.5203 -42.4289 23.7931 -17.3733 -29.2939 -6.7900 4.4271 -8.0220 2.2452</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2969.9789 -1132.3756 -317.1676 -135.2335 -77.4910 8.6011 38.7332 -1.4883 23.6630 -705.6841 -657.7404 -213.4215 12.8359 -4.4926 9.0386</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">-744.7505694</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.535E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.431E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.7892706,-15.3650381,-2.4242324,-2.7459128,-3.8724519,1.5020913</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6407254 -0.0170629 -0.2069064</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="-1.67400492"
                        y3="-1.46278384"
                        z3="0.04847098">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000099345 0.000107137 0.000012783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021071 -0.000015463 -0.000011520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009725 -0.000019016 0.000012248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000073288 0.000009363 0.000034012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017956 0.000015450 -0.000068451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000098044 -0.000148414 -0.000028956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000030196 0.000005680 0.000031772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013360 0.000010518 0.000017066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006008 -0.000000566 -0.000006755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000033316 0.000003001 -0.000038399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000054005 -0.000021062 0.000032642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000032273 0.000033518 -0.000004391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000075743 0.000026275 -0.000011947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000083239 -0.000041686 0.000026027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000047065 0.000025107 0.000008619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001080 -0.000000976 -0.000008361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007013 0.000017128 -0.000005103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003483 0.000002597 -0.000007090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000895 -0.000004581 -0.000001626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000954 0.000003670 -0.000005710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005010 -0.000011770 -0.000002833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000414 0.000000693 0.000002625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005574 0.000000842 0.000002449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000031115 0.000002128 0.000006267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000028246 0.000021147 -0.000008286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000024616 0.000019234 -0.000000567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000030449 -0.000049740 0.000009960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000013523 0.000001493 0.000006338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006237 0.000009291 0.000002780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005507 -0.000000996 0.000004405</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.53075102"
                        y3="2.55592658"
                        z3="-0.30476061"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.47251432"
                        y3="-2.16581119"
                        z3="0.16164725"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.74897117"
                        y3="-0.35061258"
                        z3="0.742401"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.38102316"
                        y3="-0.54702608"
                        z3="0.34280668"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.69880219"
                        y3="-0.35295169"
                        z3="0.22873435"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.23925672"
                        y3="0.85524269"
                        z3="-0.60556167"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.78996909"
                        y3="-0.03983334"
                        z3="1.73497725"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.99556421"
                        y3="-0.97162766"
                        z3="-0.30591862"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.81357371"
                        y3="1.31192099"
                        z3="-0.26885236"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1416594"
                        y3="0.23628093"
                        z3="0.02013803"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.31881307"
                        y3="-1.15851066"
                        z3="0.07635647"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5442447"
                        y3="0.50895613"
                        z3="0.20899738"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.12581978"
                        y3="1.89876243"
                        z3="0.2592073"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.64576201"
                        y3="-1.04352819"
                        z3="-0.21810686"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.91457195"
                        y3="1.71432414"
                        z3="-0.45227563"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.27264503"
                        y3="0.5879965"
                        z3="-1.68104121"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.84902242"
                        y3="0.38851898"
                        z3="2.12166714"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.59922895"
                        y3="0.6891802"
                        z3="1.92080568"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.01278493"
                        y3="-0.96162698"
                        z3="2.29860036"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.82579805"
                        y3="-0.24753597"
                        z3="-0.22272177"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.88191553"
                        y3="-1.259886"
                        z3="-1.36500601"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.25712323"
                        y3="-1.8747027"
                        z3="0.27170431"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.21917224"
                        y3="1.85648412"
                        z3="0.36612349"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.68974095"
                        y3="2.46438688"
                        z3="1.09976573"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.83043057"
                        y3="2.46308571"
                        z3="-0.6399489"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.94465152"
                        y3="-1.51774184"
                        z3="0.35006114"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.41867774"
                        y3="-2.12505023"
                        z3="-0.25479294"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.65380732"
                        y3="-0.88243746"
                        z3="0.19371652"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.55905018"
                        y3="-0.60079986"
                        z3="-1.22649447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" 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 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11129999999991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15NO4/c1-6(11-14-4)8-7(12)5-10(2,3)15-9(8)13/h11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,15,7,13,10,11,12,6,5,2,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:30OO1O1ONCCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s6;s2s7;s10;s1s3s11;s5s11;s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s14;s14;s14;s5;s15;s15;s15;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131482</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H15NO4)]</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="-1.67401"
                        y3="-1.46278"
                        z3="0.04847"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.53075"
                        y3="2.55593"
                        z3="-0.30476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.47251"
                        y3="-2.16581"
                        z3="0.16165"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.74897"
                        y3="-0.35061"
                        z3="0.7424"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.38102"
                        y3="-0.54703"
                        z3="0.34281"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6988"
                        y3="-0.35295"
                        z3="0.22873"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.23926"
                        y3="0.85524"
                        z3="-0.60556"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.78997"
                        y3="-0.03983"
                        z3="1.73498"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.99556"
                        y3="-0.97163"
                        z3="-0.30592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.81357"
                        y3="1.31192"
                        z3="-0.26885"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.14166"
                        y3="0.23628"
                        z3="0.02014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.31881"
                        y3="-1.15851"
                        z3="0.07636"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.54425"
                        y3="0.50896"
                        z3="0.2090"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.12582"
                        y3="1.89876"
                        z3="0.25921"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.64576"
                        y3="-1.04353"
                        z3="-0.21811"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.91457"
                        y3="1.71432"
                        z3="-0.45228"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.27265"
                        y3="0.5880"
                        z3="-1.68104"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.84902"
                        y3="0.38852"
                        z3="2.12167"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.59923"
                        y3="0.68918"
                        z3="1.92081"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.01279"
                        y3="-0.96163"
                        z3="2.2986"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.8258"
                        y3="-0.24754"
                        z3="-0.22272"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.88192"
                        y3="-1.25989"
                        z3="-1.36501"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.25712"
                        y3="-1.8747"
                        z3="0.2717"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.21917"
                        y3="1.85648"
                        z3="0.36612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.68974"
                        y3="2.46439"
                        z3="1.09977"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.83043"
                        y3="2.46309"
                        z3="-0.63995"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.94465"
                        y3="-1.51774"
                        z3="0.35006"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.41868"
                        y3="-2.12505"
                        z3="-0.25479"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.65381"
                        y3="-0.88244"
                        z3="0.19372"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.55905"
                        y3="-0.6008"
                        z3="-1.22649"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" 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 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 15 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11129999999991</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15NO4/c1-6(11-14-4)8-7(12)5-10(2,3)15-9(8)13/h11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,15,7,13,10,11,12,6,5,2,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:30OO1O1ONCCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s6;s2s7;s10;s1s3s11;s5s11;s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s14;s14;s14;s5;s15;s15;s15;/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-23784.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=000131482-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">000131482</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 1 1 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 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 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 1 1 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">0.000296 0.000054 0.030903 0.009644</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.225638e-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">1050.0216129134</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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="-1.674005"
                                 y3="-1.462784"
                                 z3="0.048471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.530751"
                                 y3="2.555927"
                                 z3="-0.304761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.472514"
                                 y3="-2.165811"
                                 z3="0.161647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.748971"
                                 y3="-0.350613"
                                 z3="0.742401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.381023"
                                 y3="-0.547026"
                                 z3="0.342807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.698802"
                                 y3="-0.352952"
                                 z3="0.228734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.239257"
                                 y3="0.855243"
                                 z3="-0.605562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.789969"
                                 y3="-0.039833"
                                 z3="1.734977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.995564"
                                 y3="-0.971628"
                                 z3="-0.305919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.813574"
                                 y3="1.311921"
                                 z3="-0.268852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.141659"
                                 y3="0.236281"
                                 z3="0.020138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.318813"
                                 y3="-1.158511"
                                 z3="0.076356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.544245"
                                 y3="0.508956"
                                 z3="0.208997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.12582"
                                 y3="1.898762"
                                 z3="0.259207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.645762"
                                 y3="-1.043528"
                                 z3="-0.218107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.914572"
                                 y3="1.714324"
                                 z3="-0.452276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.272645"
                                 y3="0.587997"
                                 z3="-1.681041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.849022"
                                 y3="0.388519"
                                 z3="2.121667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.599229"
                                 y3="0.68918"
                                 z3="1.920806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.012785"
                                 y3="-0.961627"
                                 z3="2.2986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.825798"
                                 y3="-0.247536"
                                 z3="-0.222722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.881916"
                                 y3="-1.259886"
                                 z3="-1.365006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.257123"
                                 y3="-1.874703"
                                 z3="0.271704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.219172"
                                 y3="1.856484"
                                 z3="0.366123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.689741"
                                 y3="2.464387"
                                 z3="1.099766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.830431"
                                 y3="2.463086"
                                 z3="-0.639949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.944652"
                                 y3="-1.517742"
                                 z3="0.350061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.418678"
                                 y3="-2.12505"
                                 z3="-0.254793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.653807"
                                 y3="-0.882437"
                                 z3="0.193717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.55905"
                                 y3="-0.6008"
                                 z3="-1.226494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" 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 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO4/c1-6(11-14-4)8-7(12)5-10(2,3)15-9(8)13/h11H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,15,7,13,10,11,12,6,5,2,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:30OO1O1ONCCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s6;s2s7;s10;s1s3s11;s5s11;s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s14;s14;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.193071 0.000000 2.261548 4.849627 0.000000 5.579169 5.278309 3.790434 0.000000 4.167553 4.304194 2.509121 1.438588 0.000000 1.521325 3.666966 3.653519 6.468202 5.084811 0.000000 2.473968 2.429362 4.131474 6.255395 4.920645 1.538495 0.000000 2.472745 4.000321 4.199874 6.621142 5.379084 1.541143 2.565651 0.000000 2.399263 4.944550 4.648485 7.839800 6.423550 1.533038 2.551834 2.546951 0.000000 2.922332 1.276256 3.732824 4.960188 3.746366 2.563880 1.534438 3.122292 3.916763 0.000000 2.486817 2.436894 2.428896 3.725427 2.394251 2.908423 2.538380 3.407544 4.322265 1.467306 0.000000 1.389210 3.739949 1.283794 4.200379 2.781011 2.517239 2.865017 3.179477 3.701291 2.543028 1.469911 0.000000 3.777653 2.959670 2.881879 2.425736 1.353957 4.329749 3.885654 4.627655 5.757322 2.536218 1.441273 2.503802 0.000000 5.077703 2.794154 4.389042 2.815632 2.460487 5.324295 4.570630 5.486440 6.784530 3.043561 2.599595 3.918748 1.507419 0.000000 6.339266 6.305543 4.338171 1.485578 2.385410 7.390479 7.152548 7.753195 8.642071 5.946012 4.688456 4.974629 3.494572 3.903205 0.000000 3.447284 2.532323 5.186974 7.077713 5.812847 2.187227 1.103434 2.806540 2.899017 2.147036 3.427584 3.907761 4.665966 5.093700 8.051039 0.000000 2.748688 2.966663 4.302889 6.558500 5.200083 2.171229 1.108689 3.511549 2.700341 2.155744 2.974320 3.155344 4.259946 4.982887 7.257162 1.786210 0.000000 2.784977 3.510420 3.969359 5.812591 4.683254 2.203429 2.794261 1.103810 3.514373 2.763947 2.898691 2.986325 3.897059 4.642086 7.050356 3.085180 3.831427 0.000000 3.441377 4.225334 5.274913 7.514376 6.307274 2.181723 2.873958 1.104941 2.806006 3.597538 4.220415 4.192504 5.423845 6.082778 8.692359 2.674172 3.839709 1.787167 0.000000 2.665815 5.031021 4.261917 6.965374 5.752407 2.180233 3.511911 1.103187 2.783788 4.073986 4.071473 3.497802 5.224517 6.224645 8.061877 3.838968 4.334361 1.791241 1.792152 0.000000 3.388831 5.129675 5.647976 8.629528 7.235177 2.176933 2.837760 2.832018 1.104771 4.304878 4.996868 4.607845 6.429316 7.291354 9.504950 2.748522 3.056698 3.842125 2.641329 3.186535 0.000000 2.629440 5.187953 4.702386 7.968587 6.530635 2.182268 2.783676 3.505820 1.103483 4.150960 4.510687 3.844932 5.920263 6.979113 8.607176 3.258029 2.470689 4.359677 3.830839 3.777083 1.794597 0.000000 2.625264 5.817959 4.739865 8.163452 6.769990 2.178517 3.506278 2.767753 1.103452 4.722796 4.885573 4.007665 6.272291 7.414928 8.955006 3.899706 3.717023 3.787280 3.118631 2.547625 1.793187 1.788183 0.000000 5.921286 3.873142 4.874915 2.300771 2.545564 6.318457 5.633924 6.448221 7.778321 4.118590 3.495118 4.657413 2.155435 1.099380 3.284289 6.189734 5.996665 5.560885 7.090150 7.107285 8.336377 7.945692 8.356175 0.000000 5.276616 2.629004 4.878570 3.506047 3.181111 5.287287 4.575425 5.171307 6.790055 3.076992 2.920036 4.266972 2.153683 1.103012 4.772873 4.916414 5.191746 4.228044 5.639031 5.940415 7.180233 7.140635 7.408008 1.801926 0.000000 5.307301 2.386661 4.890111 3.675403 3.213991 5.403576 4.375923 5.766539 6.771341 2.907517 2.871642 4.271804 2.149706 1.101906 4.516678 4.807382 4.629802 5.046655 6.259826 6.619703 7.199093 6.856904 7.530328 1.818997 1.745395 0.000000 3.631619 4.811568 1.619470 2.184419 1.064313 4.788854 4.904015 5.149645 6.001226 3.999732 2.536973 2.308080 2.070683 3.422510 2.800659 5.890845 5.132748 4.600476 6.170280 5.355581 6.912344 6.079214 6.212534 3.606946 4.060097 4.103676 0.000000 6.136070 6.812554 3.968286 2.142786 2.645623 7.350691 7.302964 7.763498 8.493083 6.260146 4.893298 4.846409 3.926252 4.659663 1.105714 8.279876 7.359933 7.158886 8.771542 7.943552 9.433262 8.419082 8.695366 4.204398 5.508617 5.281890 2.618296 0.000000 7.352192 7.093630 5.337965 2.052387 3.293303 8.369448 8.121505 8.624547 9.662709 6.845158 5.627205 5.980149 4.338745 4.492889 1.100774 8.976502 8.276807 7.850144 9.543138 8.918891 10.507076 9.669648 9.960783 3.668632 5.266496 5.148371 3.766416 1.808533 0.000000 6.420244 6.059752 4.590857 2.143681 2.685032 7.406452 6.980157 7.943115 8.611991 5.782791 4.665634 5.079568 3.518699 3.791533 1.104704 7.862203 6.949238 7.297419 8.838951 8.359974 9.444984 8.467791 9.032847 3.220240 4.799978 4.144490 3.187693 1.813076 1.815162 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H15NO4</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="-1.694294"
                                 y3="-1.400366"
                                 z3="-0.189045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.57238"
                                 y3="2.638691"
                                 z3="-0.28479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.456025"
                                 y3="-2.097943"
                                 z3="-0.124879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.724266"
                                 y3="-0.306704"
                                 z3="0.566103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.356556"
                                 y3="-0.484175"
                                 z3="0.156947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.724414"
                                 y3="-0.309828"
                                 z3="0.063956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.272728"
                                 y3="0.951944"
                                 z3="-0.691609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.814206"
                                 y3="-0.094765"
                                 z3="1.587376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.01904"
                                 y3="-0.899616"
                                 z3="-0.507272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.848744"
                                 y3="1.393485"
                                 z3="-0.328551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.112567"
                                 y3="0.306507"
                                 z3="-0.110957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.340629"
                                 y3="-1.091409"
                                 z3="-0.143864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.514106"
                                 y3="0.573823"
                                 z3="0.092752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.088639"
                                 y3="1.960551"
                                 z3="0.231345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.622698"
                                 y3="-0.93166"
                                 z3="-0.438481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.952138"
                                 y3="1.795824"
                                 z3="-0.482242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.306872"
                                 y3="0.754285"
                                 z3="-1.782001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.874706"
                                 y3="0.31275"
                                 z3="1.999284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.626827"
                                 y3="0.616522"
                                 z3="1.821068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.031172"
                                 y3="-1.052073"
                                 z3="2.090872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.852812"
                                 y3="-0.186746"
                                 z3="-0.376281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.90601"
                                 y3="-1.118526"
                                 z3="-1.5829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.274817"
                                 y3="-1.839349"
                                 z3="0.011464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.182403"
                                 y3="1.91722"
                                 z3="0.33352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.651327"
                                 y3="2.468618"
                                 z3="1.10728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.788579"
                                 y3="2.580006"
                                 z3="-0.629141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.925187"
                                 y3="-1.455623"
                                 z3="0.102431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.401096"
                                 y3="-2.009757"
                                 z3="-0.544322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.630716"
                                 y3="-0.792114"
                                 z3="-0.018802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.53172"
                                 y3="-0.425423"
                                 z3="-1.416141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" 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 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.11129999999991</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO4/c1-6(11-14-4)8-7(12)5-10(2,3)15-9(8)13/h11H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,15,7,13,10,11,12,6,5,2,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:30OO1O1ONCCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s6;s2s7;s10;s1s3s11;s5s11;s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s14;s14;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1331783 0.3600468 0.2967531</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= 7260 NPrTT= 36945 LenC2= 6654 LenP2D= 22199.</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= 180 RedAO= T EigKep= 9.88D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 176 176 176 176 176 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">-744.384870858444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.804826866635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.580043991808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.340561512027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.535734645392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-742.492996875264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.847564636763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.689701209991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.196704334727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.720310114865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030608904874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.748219409165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027909294299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750258807829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002039398664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750468941395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210133566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750512832929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043891534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750518419008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005586079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750569584500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051165492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750569255858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000328642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750569992177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000736320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750570050764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750570115021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750570117275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750570117392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750570117425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.750570117421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-744.750570117</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.413035232847e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.841494603391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.305418897076e+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=135773245.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118270 IEndB=      118270 NGot=   939524096 MDV=   806715632</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715632 LenY=   806682791</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=  16290 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= 939523612 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=135663864.</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= 16290 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= 7.54D-15 1.08D-09 XBig12= 3.55D+02 1.40D+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= 7.54D-15 1.08D-09 XBig12= 1.19D+02 1.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 7.54D-15 1.08D-09 XBig12= 3.78D-01 7.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 7.54D-15 1.08D-09 XBig12= 1.68D-04 9.59D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.54D-15 1.08D-09 XBig12= 1.34D-08 1.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.54D-15 1.08D-09 XBig12= 1.32D-12 8.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.54D-15 1.08D-09 XBig12= 4.16D-16 1.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 424 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 139.20 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">198.411 -8.136 132.445 4.177 0.631 86.733</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">323.296 -39.191 287.330 18.576 0.717 138.933</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">PT1560S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T11:39:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.83481 -18.79548 -18.75314 -18.73586 -14.08393 -10.02775 -9.99176 -9.98160 -9.98041 -9.96551 -9.91977 -9.90702 -9.89953 -9.89478 -9.89402 -1.01659 -0.99675 -0.93063 -0.92485 -0.84300 -0.74682 -0.72226 -0.68162 -0.65493 -0.63983 -0.63329 -0.56622 -0.55684 -0.52673 -0.50966 -0.48583 -0.46054 -0.43661 -0.42948 -0.41645 -0.41427 -0.39212 -0.38946 -0.38648 -0.37970 -0.37204 -0.36387 -0.35450 -0.35083 -0.34793 -0.34137 -0.33926 -0.32984 -0.32271 -0.30161 -0.29843 -0.28448 -0.26024 -0.24537 -0.22849 -0.20074 -0.18928</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.07783 -0.05673 -0.01303 0.04360 0.05542 0.05986 0.08317 0.08506 0.10471 0.11097 0.11262 0.12681 0.13078 0.13392 0.13583 0.14718 0.15289 0.15925 0.16232 0.16819 0.17443 0.17902 0.18475 0.18931 0.19854 0.20805 0.21293 0.21853 0.22514 0.23362 0.24325 0.24911 0.25588 0.26318 0.27297 0.28363 0.29556 0.30495 0.31159 0.31706 0.32373 0.33455 0.34963 0.35993 0.36514 0.36541 0.37716 0.39651 0.40612 0.41697 0.41960 0.44579 0.46624 0.46895 0.48233 0.49262 0.50262 0.51633 0.52978 0.53675 0.54941 0.56208 0.57733 0.61727 0.66239 0.69281 0.72392 0.72928 0.77234 0.79811 0.80608 0.82488 0.82558 0.83889 0.86416 0.88915 0.90117 0.91471 0.92527 0.93385 0.95294 0.97020 0.99545 1.00048 1.01749 1.05071 1.05969 1.06218 1.07158 1.08822 1.10271 1.11852 1.12370 1.13728 1.14432 1.15195 1.19554 1.20824 1.23994 1.24702 1.29002 1.31566 1.37660 1.41269 1.60171 1.68481 1.74007 1.80716 22.32509 22.48442 22.50254 22.53205 22.57506 22.62404 22.62823 22.63816 22.66208 22.71095 31.44996 41.45392 41.53258 41.56266 41.60037</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 H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.243013 -0.250865 -0.341377 -0.212665 -0.331344 0.325845 -0.540677 -0.712720 -0.714861 0.102086 -0.103630 0.213749 0.322939 -0.753524 -0.493539 0.240227 0.246299 0.239527 0.218084 0.237987 0.207832 0.231415 0.237481 0.241721 0.265192 0.274004 0.386223 0.233088 0.240341 0.234177</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.243013 -0.250865 -0.341377 -0.212665 0.054879 0.325845 -0.054151 -0.017122 -0.038134 0.102086 -0.103630 0.213749 0.322939 0.027392 0.214067</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.40491459e-01 -3.37695941e-04 -2.08692782e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.98410739e+02 -8.13594922e+00 1.32445168e+02 4.17733290e+00 6.30976421e-01 8.67329304e+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">-11.8496 -4.0263 -0.0004 -0.0003 0.0005 6.7028 33.5451 43.5954 81.5301</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">33.4992 43.5855 81.5250 89.8040 115.8744 143.9621 154.7602 166.4618 181.8631 211.0393 229.9479 258.4326 268.7195 276.1664 320.7048 341.1784 361.7232 381.6786 405.7190 447.8902 449.5394 463.4730 514.9906 558.1766 568.6393 593.3821 625.4047 710.1904 736.2495 821.9919 851.7619 860.6357 914.9420 921.7486 933.5697 936.8216 958.6398 999.9733 1009.8244 1029.3143 1038.2690 1044.8179 1106.3442 1110.5367 1149.5326 1168.7573 1190.0747 1233.3427 1267.3160 1285.5374 1315.5534 1329.5346 1383.6634 1394.4086 1398.9176 1407.3219 1424.6032 1430.4893 1446.9711 1450.2098 1455.0731 1463.3785 1464.9951 1470.2099 1472.4611 1485.1243 1536.9177 1562.3250 1568.8777 2908.9170 2978.5513 2988.3716 2991.2680 2995.2354 3017.9400 3077.7342 3079.5783 3087.8217 3094.7270 3095.1121 3098.4008 3102.6230 3130.9396 3139.7152</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">2.9435 4.2665 3.4743 3.8062 3.6651 1.8059 1.7055 1.5995 1.0609 1.5225 1.4126 4.3539 2.4990 4.8741 3.7505 3.3646 2.6766 3.9402 4.6700 3.7918 4.3111 5.5630 4.6524 3.9890 4.6093 4.1781 4.7416 4.8449 5.1299 4.1293 4.1919 4.4700 1.9051 1.2556 1.4623 3.2752 2.2287 3.4953 1.4167 2.4752 2.3848 1.5482 1.2552 1.5926 1.5595 2.0953 2.6168 1.8713 2.5809 4.7220 2.0829 3.8899 1.2343 1.3878 1.2100 1.3143 1.2173 1.0864 1.0867 1.1748 1.0584 1.4369 1.2863 1.0625 1.0675 1.0552 4.4910 3.3893 6.3616 1.0914 1.0299 1.0616 1.0360 1.0383 1.0368 1.0964 1.1059 1.0991 1.0995 1.0946 1.1006 1.0999 1.1028 1.1025</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0019 0.0048 0.0136 0.0181 0.0290 0.0221 0.0241 0.0261 0.0207 0.0400 0.0440 0.1713 0.1063 0.2190 0.2273 0.2308 0.2063 0.3382 0.4529 0.4482 0.5133 0.7041 0.7270 0.7323 0.8781 0.8668 1.0927 1.4397 1.6383 1.6438 1.7918 1.9507 0.9396 0.6285 0.7509 1.6935 1.2067 2.0593 0.8512 1.5451 1.5147 0.9958 0.9052 1.1572 1.2142 1.6863 2.1835 1.6771 2.4423 4.5978 2.1239 4.0512 1.3923 1.5899 1.3952 1.5337 1.4556 1.3098 1.3405 1.4557 1.3203 1.8130 1.6265 1.3531 1.3637 1.3713 6.2501 4.8742 9.2256 5.4412 5.3835 5.5855 5.4616 5.4882 5.5635 6.1191 6.1792 6.1746 6.2042 6.1781 6.2250 6.2384 6.3692 6.4032</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">6.9886 5.8740 0.8618 2.0867 1.0065 0.7882 1.2331 1.7144 0.0796 0.7477 2.8127 2.2439 1.6442 3.3752 4.2684 10.8714 0.6334 16.0508 10.1817 2.8745 4.6427 14.9600 3.0105 11.1971 9.4686 5.3206 2.6161 9.3598 3.3618 4.2360 114.8374 10.4594 29.9672 134.1006 2.2061 59.4581 57.7177 37.1472 0.3359 68.6119 52.6013 10.2571 6.5764 6.8321 22.2513 143.1369 77.4009 1.8160 20.4448 134.7001 7.0117 182.5510 31.2001 14.0478 25.8684 42.6495 16.7764 11.7941 17.9457 21.3591 14.5288 154.5723 108.6412 5.0582 3.6670 11.6745 500.3605 102.3137 273.6907 211.6395 53.3533 13.3003 13.1752 17.2197 2.7842 5.1450 37.3704 15.6719 26.1463 4.9448 17.2036 34.9147 16.7475 12.4266</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000021988 0.000038912 0.000001008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000022646 0.000006837 -0.000018270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000025252 -0.000046270 -0.000018904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000026866 0.000002574 0.000014850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000003379 0.000007697 0.000000721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000015981 0.000002851 0.000017043</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.530751"
                        y3="2.555927"
                        z3="-0.304761"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.472514"
                        y3="-2.165811"
                        z3="0.161647"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.748971"
                        y3="-0.350613"
                        z3="0.742401"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.381023"
                        y3="-0.547026"
                        z3="0.342807"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.698802"
                        y3="-0.352952"
                        z3="0.228734"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.239257"
                        y3="0.855243"
                        z3="-0.605562"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.789969"
                        y3="-0.039833"
                        z3="1.734977"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.995564"
                        y3="-0.971628"
                        z3="-0.305919"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.813574"
                        y3="1.311921"
                        z3="-0.268852"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.141659"
                        y3="0.236281"
                        z3="0.020138"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.318813"
                        y3="-1.158511"
                        z3="0.076356"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.544245"
                        y3="0.508956"
                        z3="0.208997"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.12582"
                        y3="1.898762"
                        z3="0.259207"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.645762"
                        y3="-1.043528"
                        z3="-0.218107"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.914572"
                        y3="1.714324"
                        z3="-0.452276"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.272645"
                        y3="0.587997"
                        z3="-1.681041"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.849022"
                        y3="0.388519"
                        z3="2.121667"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.599229"
                        y3="0.68918"
                        z3="1.920806"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.012785"
                        y3="-0.961627"
                        z3="2.2986"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.825798"
                        y3="-0.247536"
                        z3="-0.222722"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.881916"
                        y3="-1.259886"
                        z3="-1.365006"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.257123"
                        y3="-1.874703"
                        z3="0.271704"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.219172"
                        y3="1.856484"
                        z3="0.366123"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.689741"
                        y3="2.464387"
                        z3="1.099766"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.830431"
                        y3="2.463086"
                        z3="-0.639949"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.944652"
                        y3="-1.517742"
                        z3="0.350061"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.418678"
                        y3="-2.12505"
                        z3="-0.254793"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.653807"
                        y3="-0.882437"
                        z3="0.193717"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.55905"
                        y3="-0.6008"
                        z3="-1.226494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" 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 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.11129999999991</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15NO4/c1-6(11-14-4)8-7(12)5-10(2,3)15-9(8)13/h11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,8,9,15,7,13,10,11,12,6,5,2,3,4,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:30OO1O1ONCCCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s1;s6;s6;s6;s2s7;s10;s1s3s11;s5s11;s13;s4;s7;s7;s8;s8;s8;s9;s9;s9;s14;s14;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
