<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000004335</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-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="-1.2707"
                        y3="0.5227"
                        z3="2.0516"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9914"
                        y3="-2.3516"
                        z3="-1.0678"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.2261"
                        y3="1.4725"
                        z3="-1.1518"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.3044"
                        y3="-0.6547"
                        z3="-0.1863"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.9034"
                        y3="1.4120"
                        z3="-0.8085"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.3235"
                        y3="-0.1383"
                        z3="0.2644"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.5168"
                        y3="0.3074"
                        z3="-0.3561"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9528"
                        y3="-0.0642"
                        z3="-0.2047"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9887"
                        y3="-0.3636"
                        z3="0.9635"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4715"
                        y3="-0.1856"
                        z3="0.6144"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7787"
                        y3="-0.9893"
                        z3="-1.4150"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3457"
                        y3="-1.2430"
                        z3="0.8001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9043"
                        y3="1.0314"
                        z3="0.1152"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.3388"
                        y3="0.6408"
                        z3="-0.2552"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6928"
                        y3="-1.0788"
                        z3="0.4775"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.2514"
                        y3="1.1957"
                        z3="-0.2076"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.1457"
                        y3="0.1405"
                        z3="-0.0266"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.6652"
                        y3="0.3460"
                        z3="0.3926"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.8047"
                        y3="0.9671"
                        z3="-0.5473"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.1671"
                        y3="-1.3789"
                        z3="1.3396"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.7728"
                        y3="-0.8960"
                        z3="-1.8366"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4962"
                        y3="-0.7297"
                        z3="-2.2014"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5533"
                        y3="-0.8506"
                        z3="0.9519"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.0045"
                        y3="-2.1973"
                        z3="1.1908"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.2260"
                        y3="1.8681"
                        z3="-0.0204"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2109"
                        y3="0.4187"
                        z3="2.2766"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.3605"
                        y3="-1.9227"
                        z3="0.6313"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.5690"
                        y3="2.1604"
                        z3="-0.5952"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.8642"
                        y3="-2.8757"
                        z3="-1.8770"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.3836"
                        y3="1.1283"
                        z3="0.1323"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.0378"
                        y3="-0.6184"
                        z3="0.0367"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.5599"
                        y3="0.3173"
                        z3="1.4810"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12809999999985</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/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-12,14,16H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,12,13,15,16,11,14,10,17,8,9,6,7,2,3,1,4,5/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1,17.1,18.1/rA:32OOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s12;s13;s7s15s16;s14;s8;s9;s11;s11;s6;s12;s13;s1;s15;s16;s2;s18;s18;s18;/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-2358.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=000004335.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000004335</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 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="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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="32">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 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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 26 11 29 14 7 7 8 14 23 17 9 11 19 10 20 12 13 21 22 15 24 16 25 18 17 27 17 28 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4314 0.9723 1.4218 0.9725 1.2281 1.2549 1.2547 1.4506 1.3812 1.0163 1.42 1.544 1.5333 1.0968 1.5119 1.0973 1.3845 1.3848 1.0947 1.0957 1.3949 1.0862 1.3949 1.0856 1.5053 1.395 1.087 1.395 1.0871 1.0935 1.0934 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">9 11 8 8 14 4 4 5 6 6 6 9 9 11 1 1 1 8 8 10 9 9 12 2 2 2 8 8 21 10 10 15 10 10 16 3 3 6 12 12 17 13 13 17 7 7 15 14 14 14 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">26 29 14 23 23 5 17 17 9 11 19 11 19 19 8 10 20 10 20 20 12 13 13 8 21 22 21 22 22 15 24 24 16 25 25 6 18 18 17 27 27 17 28 28 15 16 16 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">107.4678 107.0743 122.963 117.9185 118.9216 122.0299 118.98 118.9902 109.5995 109.3736 106.0596 114.1635 109.5344 107.784 109.3939 107.0315 106.2795 113.9258 109.7083 110.1878 119.272 119.2467 121.4813 111.6133 108.2506 107.7157 110.9117 110.4395 107.7648 119.2662 121.3941 119.3397 119.2587 121.809 118.9273 126.0977 121.8477 112.0461 120.0008 117.9751 122.0241 119.9984 117.9803 122.0211 120.0054 119.9999 119.9946 109.6537 109.4466 110.3966 109.246 108.5937 109.4832</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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">26 26 26 29 29 29 14 14 14 23 23 23 8 8 23 23 4 4 5 5 6 6 6 11 11 11 19 19 19 6 6 6 9 9 9 19 19 19 1 1 8 8 20 20 9 9 13 13 9 9 12 12 10 10 24 24 10 10 25 25 3 3 3 6 6 6 12 12 27 27 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">9 9 9 11 11 11 8 8 8 8 8 8 14 14 14 14 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">8 10 20 8 21 22 9 11 19 9 11 19 3 18 3 18 15 16 15 16 1 10 20 1 10 20 1 10 20 2 21 22 2 21 22 2 21 22 12 13 12 13 12 13 15 24 15 24 16 25 16 25 17 27 17 27 17 28 17 28 30 31 32 30 31 32 7 16 7 16 7 15 7 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">55.6529 179.5367 -62.7232 -179.9187 -57.581 58.6893 148.0261 -86.1137 29.8713 -37.1344 88.7257 -155.2892 -0.0129 178.9365 -174.8031 4.1463 0.0063 -179.9631 179.9788 0.0094 -54.8396 -174.5686 61.3781 -177.912 62.359 -61.6943 61.1316 -58.5974 177.3493 -63.4921 175.711 56.3066 59.7028 -61.0942 179.5014 -178.374 60.8291 -58.5753 114.9716 -65.0696 -123.974 55.9848 -0.1794 179.7794 179.9762 0.0214 0.0183 -179.9364 -179.9689 0.8517 -0.011 -179.1905 -0.024 -179.9808 179.9317 -0.0251 0.0094 -179.83 179.2127 -0.6268 -14.2306 105.59 -133.836 166.7687 -73.4106 47.1634 -179.9467 0.0227 0.0083 179.9777 179.954 -0.0154 -0.2132 179.8174</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 48006 LenC2= 8080 LenP2D= 26452.</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= 208 RedAO= T EigKep= 5.20D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 20 out of a maximum of 169</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="90">0.00041 0.00222 0.00399 0.00416 0.00542 0.00725 0.01140 0.01284 0.01426 0.01665 0.01939 0.01945 0.02154 0.02156 0.02163 0.02188 0.02221 0.02267 0.02275 0.03907 0.04138 0.04756 0.05118 0.05733 0.05986 0.06178 0.06435 0.06959 0.07657 0.07946 0.09626 0.11117 0.13394 0.14681 0.15328 0.15839 0.15964 0.16006 0.16019 0.16175 0.16263 0.16370 0.16670 0.16995 0.17454 0.19364 0.20681 0.22084 0.22126 0.22293 0.22994 0.24167 0.24641 0.25004 0.25006 0.25247 0.25424 0.25666 0.28297 0.29483 0.31496 0.32174 0.34007 0.34129 0.34232 0.34360 0.34438 0.34488 0.34656 0.35156 0.35178 0.35271 0.35367 0.38221 0.38907 0.41826 0.42511 0.43106 0.43302 0.45074 0.46456 0.46817 0.47740 0.48270 0.48664 0.52918 0.53013 0.76900 0.81479 0.87451</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.30482981D-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">0.00177177 0.00000261 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000182 0.00000039 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.76602 1.87629 2.79794 1.86792 2.39311 2.44296 2.44102 2.78643 2.64136 1.93550 2.80235 2.96866 2.89741 2.09004 2.87070 2.09717 2.68118 2.67976 2.09127 2.09394 2.66027 2.07177 2.66053 2.06633 2.88167 2.66927 2.06545 2.66979 2.06580 2.08465 2.08657 2.08527 1.87861 1.91942 2.13611 2.01919 2.09176 2.16245 2.05964 2.06109 1.90624 1.91390 1.85753 1.97408 1.89339 1.91497 1.90582 1.87830 1.93041 1.95975 1.87844 1.91163 2.09690 2.09958 2.08660 1.84711 1.93519 1.93399 1.92985 1.90745 1.90952 2.10726 2.08308 2.09281 2.10327 2.07160 2.10794 2.13125 2.13988 2.01204 2.06793 2.13064 2.08459 2.07197 2.12708 2.08412 2.07498 2.07896 2.12923 1.90395 1.90341 1.98234 1.86738 1.90208 1.90125 0.75096 2.88256 -1.31303 3.01582 -1.17405 0.94996 2.10917 -2.00174 0.06844 -1.31886 0.85342 2.92360 -0.12531 3.02384 -2.96897 0.18018 0.01147 -3.13639 -3.13289 0.00243 -0.99126 -3.07306 1.10498 -3.12785 1.07353 -1.03160 1.02662 -1.05518 3.12287 -1.04525 3.14112 1.03818 1.08706 -1.00976 -3.11270 -3.07955 1.10682 -0.99612 2.57847 -0.57848 -1.60688 1.51935 0.47898 -2.67798 3.11300 -0.03647 -0.01334 3.12037 -3.11352 0.05702 0.01280 -3.09984 0.00316 3.13650 -3.13051 0.00283 -0.00215 -3.13939 3.10989 -0.02735 -0.92907 1.10484 -3.05444 2.20493 -2.04435 0.07956 -3.14021 0.00784 0.00941 -3.12572 3.13971 -0.00835 -0.00612 3.12900</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00007 -0.00005 0.00005 -0.00001 0.00002 -0.00007 -0.00007 0.00004 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00004 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">-0.00021 0.00003 -0.00013 -0.00001 -0.00008 0.00014 0.00012 -0.00007 0.00012 -0.00001 -0.00024 0.00028 0.00002 -0.00002 -0.00007 0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00007 0.00001 0.00000 0.00000 0.00007 0.00007 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00008 0.00005 0.00001 0.00000 -0.00009 -0.00009 0.00004 0.00005 -0.00016 0.00008 0.00017 -0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00024 0.00010 -0.00030 0.00000 0.00004 0.00001 -0.00005 0.00007 0.00000 0.00007 -0.00013 0.00003 -0.00004 0.00003 -0.00006 0.00002 0.00003 0.00004 -0.00007 -0.00001 -0.00001 0.00003 0.00001 0.00007 -0.00008 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00004 -0.00006 0.00011 -0.00011 -0.00003 0.00011 0.00140 0.00151 0.00166 -0.00185 -0.00196 -0.00197 0.00001 -0.00007 0.00004 -0.00028 -0.00035 -0.00024 0.00028 0.00017 0.00056 0.00045 0.00058 0.00059 0.00051 0.00052 -0.00093 -0.00098 -0.00084 -0.00090 -0.00096 -0.00082 -0.00084 -0.00089 -0.00075 -0.00012 -0.00010 0.00002 -0.00028 -0.00025 -0.00014 -0.00036 -0.00033 -0.00022 0.00028 0.00029 0.00029 0.00031 -0.00003 -0.00001 0.00001 0.00005 0.00000 0.00004 -0.00006 -0.00010 -0.00004 -0.00008 0.00003 0.00007 -0.00001 0.00003 0.00005 0.00006 0.00010 0.00011 -0.00305 -0.00324 -0.00306 -0.00295 -0.00313 -0.00295 -0.00001 -0.00002 -0.00005 -0.00006 -0.00003 -0.00002 -0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00020 -0.00004 0.00010 -0.00001 0.00000 -0.00009 -0.00009 0.00014 0.00008 0.00007 -0.00002 -0.00016 -0.00008 0.00000 -0.00001 -0.00001 -0.00005 0.00004 0.00004 -0.00001 0.00006 -0.00001 0.00000 -0.00003 -0.00016 -0.00004 0.00001 0.00005 0.00000 0.00006 0.00000 -0.00001 -0.00019 -0.00005 -0.00020 -0.00021 -0.00017 0.00002 0.00000 -0.00002 -0.00027 0.00022 -0.00003 0.00018 0.00001 -0.00014 -0.00019 0.00006 -0.00016 0.00018 0.00010 -0.00001 -0.00010 0.00002 0.00008 0.00006 -0.00012 0.00009 0.00005 0.00001 -0.00007 -0.00008 0.00002 0.00006 -0.00006 -0.00005 0.00010 0.00003 -0.00009 0.00006 0.00006 -0.00006 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00009 -0.00001 -0.00011 0.00004 0.00002 0.00017 0.00010 -0.00176 -0.00173 -0.00185 0.00346 0.00366 0.00360 0.00118 0.00137 0.00131 -0.00094 -0.00051 0.00144 0.00187 0.00057 0.00058 0.00055 0.00056 0.00035 0.00028 0.00011 0.00014 0.00007 -0.00010 0.00019 0.00012 -0.00005 -0.00058 -0.00049 -0.00044 -0.00063 -0.00055 -0.00050 -0.00060 -0.00051 -0.00046 0.00079 0.00089 0.00071 0.00081 0.00095 0.00105 0.00016 0.00024 0.00006 0.00014 -0.00013 -0.00015 -0.00003 -0.00005 -0.00002 -0.00004 -0.00010 -0.00012 -0.00003 -0.00004 -0.00002 -0.00002 -0.00023 -0.00026 -0.00015 -0.00067 -0.00069 -0.00059 -0.00004 -0.00005 -0.00002 -0.00003 0.00007 0.00008 0.00007 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00001 -0.00002 -0.00003 -0.00002 -0.00008 0.00005 0.00003 0.00007 0.00021 0.00006 -0.00025 0.00013 -0.00006 -0.00003 -0.00008 0.00003 0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00009 0.00003 0.00001 0.00006 0.00000 0.00008 -0.00002 -0.00003 -0.00011 0.00000 -0.00020 -0.00020 -0.00026 -0.00007 0.00004 0.00003 -0.00042 0.00030 0.00014 0.00016 -0.00003 -0.00016 -0.00024 0.00008 0.00009 0.00028 -0.00020 -0.00001 -0.00007 0.00003 0.00004 0.00013 -0.00012 0.00015 -0.00008 0.00004 -0.00012 -0.00004 -0.00003 0.00008 -0.00003 -0.00001 0.00004 0.00002 -0.00010 0.00008 0.00007 0.00001 -0.00008 0.00004 0.00000 -0.00005 0.00004 0.00004 -0.00008 -0.00004 -0.00007 0.00020 -0.00012 -0.00014 0.00016 0.00142 0.00168 0.00176 -0.00360 -0.00369 -0.00381 0.00347 0.00359 0.00364 0.00090 0.00102 0.00107 -0.00066 -0.00034 0.00200 0.00233 0.00115 0.00117 0.00107 0.00109 -0.00058 -0.00070 -0.00073 -0.00077 -0.00089 -0.00092 -0.00065 -0.00078 -0.00080 -0.00070 -0.00059 -0.00042 -0.00091 -0.00080 -0.00063 -0.00095 -0.00084 -0.00068 0.00107 0.00119 0.00100 0.00112 0.00092 0.00104 0.00018 0.00029 0.00006 0.00018 -0.00019 -0.00025 -0.00007 -0.00014 0.00001 0.00003 -0.00011 -0.00009 0.00002 0.00003 0.00008 0.00009 -0.00329 -0.00350 -0.00322 -0.00361 -0.00382 -0.00354 -0.00005 -0.00007 -0.00007 -0.00009 0.00004 0.00006 0.00003 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.76601 1.87628 2.79792 1.86790 2.39303 2.44300 2.44105 2.78650 2.64156 1.93557 2.80210 2.96879 2.89734 2.09001 2.87062 2.09720 2.68119 2.67979 2.09130 2.09395 2.66026 2.07176 2.66053 2.06631 2.88157 2.66931 2.06546 2.66984 2.06580 2.08473 2.08654 2.08523 1.87850 1.91942 2.13591 2.01898 2.09150 2.16238 2.05968 2.06112 1.90581 1.91420 1.85767 1.97424 1.89336 1.91481 1.90558 1.87839 1.93050 1.96004 1.87824 1.91162 2.09683 2.09961 2.08664 1.84724 1.93507 1.93414 1.92976 1.90750 1.90941 2.10722 2.08305 2.09289 2.10324 2.07159 2.10798 2.13127 2.13977 2.01212 2.06800 2.13065 2.08451 2.07202 2.12709 2.08407 2.07502 2.07900 2.12915 1.90391 1.90334 1.98254 1.86726 1.90194 1.90141 0.75238 2.88424 -1.31127 3.01222 -1.17774 0.94614 2.11264 -1.99815 0.07208 -1.31796 0.85443 2.92467 -0.12597 3.02350 -2.96697 0.18250 0.01262 -3.13523 -3.13182 0.00352 -0.99184 -3.07376 1.10426 -3.12862 1.07264 -1.03252 1.02597 -1.05596 3.12206 -1.04595 3.14053 1.03776 1.08615 -1.01056 -3.11333 -3.08050 1.10598 -0.99679 2.57954 -0.57729 -1.60588 1.52047 0.47990 -2.67693 3.11318 -0.03618 -0.01328 3.12055 -3.11371 0.05677 0.01273 -3.09998 0.00317 3.13653 -3.13061 0.00274 -0.00213 -3.13936 3.10997 -0.02726 -0.93236 1.10134 -3.05766 2.20132 -2.04817 0.07602 -3.14026 0.00777 0.00934 -3.12581 3.13975 -0.00830 -0.00609 3.12904</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">0.000074 0.000018 0.009003 0.001772</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.254890e-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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 26 11 29 14 7 7 8 14 23 17 9 11 19 10 20 12 13 21 22 15 24 16 25 18 17 27 17 28 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4637 0.9929 1.4806 0.9885 1.2664 1.2928 1.2917 1.4745 1.3977 1.0242 1.4829 1.5709 1.5332 1.106 1.5191 1.1098 1.4188 1.4181 1.1067 1.1081 1.4078 1.0963 1.4079 1.0935 1.5249 1.4125 1.093 1.4128 1.0932 1.1031 1.1042 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">9 11 8 8 14 4 4 5 6 6 6 9 9 11 1 1 1 8 8 10 9 9 12 2 2 2 8 8 21 10 10 15 10 10 16 3 3 6 12 12 17 13 13 17 7 7 15 14 14 14 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">26 29 14 23 23 5 17 17 9 11 19 11 19 19 8 10 20 10 20 20 12 13 13 8 21 22 21 22 22 15 24 24 16 25 25 6 18 18 17 27 27 17 28 28 15 16 16 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">107.6363 109.9747 122.39 115.6908 119.8493 123.8995 118.0088 118.0915 109.2193 109.6584 106.4287 113.1063 108.4834 109.7197 109.1952 107.6189 110.6044 112.2856 107.6265 109.5286 120.1435 120.2972 119.5536 105.8317 110.8784 110.8095 110.572 109.2891 109.4075 120.7372 119.3518 119.9094 120.5087 118.694 120.7762 122.1115 122.6059 115.2811 118.4835 122.0768 119.438 118.7153 121.8729 119.4113 118.8875 119.1156 121.9959 109.0886 109.0571 113.5797 106.993 108.9812 108.9336</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">26 26 26 29 29 29 14 14 14 23 23 23 8 8 23 23 4 4 5 5 6 6 6 11 11 11 19 19 19 6 6 6 9 9 9 19 19 19 1 1 8 8 20 20 9 9 13 13 9 9 12 12 10 10 24 24 10 10 25 25 3 3 3 6 6 6 12 12 27 27 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">9 9 9 11 11 11 8 8 8 8 8 8 14 14 14 14 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">8 10 20 8 21 22 9 11 19 9 11 19 3 18 3 18 15 16 15 16 1 10 20 1 10 20 1 10 20 2 21 22 2 21 22 2 21 22 12 13 12 13 12 13 15 24 15 24 16 25 16 25 17 27 17 27 17 28 17 28 30 31 32 30 31 32 7 16 7 16 7 15 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">43.0266 165.1588 -75.231 172.7937 -67.268 54.4284 120.8464 -114.6915 3.9213 -75.5649 48.8972 167.51 -7.1796 173.2531 -170.1093 10.3233 0.6572 -179.7022 -179.5013 0.1393 -56.795 -176.0736 63.311 -179.2125 61.509 -59.1065 58.821 -60.4575 178.927 -59.8885 179.9728 59.4833 62.2838 -57.855 -178.3444 -176.4452 63.416 -57.0734 147.7356 -33.1445 -92.0675 87.0524 27.4434 -153.4367 178.362 -2.0896 -0.7645 178.7839 -178.3915 3.2671 0.7336 -177.6078 0.1811 179.7082 -179.3648 0.1623 -0.123 -179.8738 178.1836 -1.5672 -53.2318 63.3026 -175.0065 126.3332 -117.1324 4.5584 -179.9208 0.4494 0.5393 -179.0906 179.8923 -0.4787 -0.3507</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.2707"
                                 y3="0.5227"
                                 z3="2.0516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.9914"
                                 y3="-2.3516"
                                 z3="-1.0678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.2261"
                                 y3="1.4725"
                                 z3="-1.1518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.3044"
                                 y3="-0.6547"
                                 z3="-0.1863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.9034"
                                 y3="1.4120"
                                 z3="-0.8085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.3235"
                                 y3="-0.1383"
                                 z3="0.2644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.5168"
                                 y3="0.3074"
                                 z3="-0.3561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9528"
                                 y3="-0.0642"
                                 z3="-0.2047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9887"
                                 y3="-0.3636"
                                 z3="0.9635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.4715"
                                 y3="-0.1856"
                                 z3="0.6144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.7787"
                                 y3="-0.9893"
                                 z3="-1.4150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3457"
                                 y3="-1.2430"
                                 z3="0.8001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.9043"
                                 y3="1.0314"
                                 z3="0.1152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.3388"
                                 y3="0.6408"
                                 z3="-0.2552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.6928"
                                 y3="-1.0788"
                                 z3="0.4775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.2514"
                                 y3="1.1957"
                                 z3="-0.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.1457"
                                 y3="0.1405"
                                 z3="-0.0266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.6652"
                                 y3="0.3460"
                                 z3="0.3926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.8047"
                                 y3="0.9671"
                                 z3="-0.5473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.1671"
                                 y3="-1.3789"
                                 z3="1.3396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.7728"
                                 y3="-0.8960"
                                 z3="-1.8366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.4962"
                                 y3="-0.7297"
                                 z3="-2.2014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.5533"
                                 y3="-0.8506"
                                 z3="0.9519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.0045"
                                 y3="-2.1973"
                                 z3="1.1908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.2260"
                                 y3="1.8681"
                                 z3="-0.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.2109"
                                 y3="0.4187"
                                 z3="2.2766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.3605"
                                 y3="-1.9227"
                                 z3="0.6313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.5690"
                                 y3="2.1604"
                                 z3="-0.5952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.8642"
                                 y3="-2.8757"
                                 z3="-1.8770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.3836"
                                 y3="1.1283"
                                 z3="0.1323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.0378"
                                 y3="-0.6184"
                                 z3="0.0367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.5599"
                                 y3="0.3173"
                                 z3="1.4810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12809999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-12,14,16H,6H2,1H3">
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                                 z3="1.010044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.44217"
                                 y3="-0.05327"
                                 z3="0.639098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.667247"
                                 y3="-1.400072"
                                 z3="-1.195408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.250793"
                                 y3="-1.203358"
                                 z3="0.448099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.006599"
                                 y3="1.235676"
                                 z3="0.463155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.29479"
                                 y3="0.704443"
                                 z3="-0.160452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.601288"
                                 y3="-1.078784"
                                 z3="0.070725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.355468"
                                 y3="1.379929"
                                 z3="0.086445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.133579"
                                 y3="0.217127"
                                 z3="-0.109532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.735676"
                                 y3="0.409698"
                                 z3="0.242446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.835753"
                                 y3="0.728485"
                                 z3="-0.796297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.171485"
                                 y3="-1.159314"
                                 z3="1.555156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.614173"
                                 y3="-1.374596"
                                 z3="-1.534614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.338857"
                                 y3="-1.338161"
                                 z3="-2.074568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.688534"
                                 y3="-1.188269"
                                 z3="0.530849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.816392"
                                 y3="-2.197723"
                                 z3="0.604544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.381671"
                                 y3="2.112765"
                                 z3="0.652431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.376442"
                                 y3="0.972996"
                                 z3="1.90009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.245158"
                                 y3="-1.949426"
                                 z3="-0.077751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.813843"
                                 y3="2.362465"
                                 z3="-0.053359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.88255"
                                 y3="-3.420699"
                                 z3="-0.99577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.127182"
                                 y3="1.25831"
                                 z3="0.828546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.355975"
                                 y3="0.332675"
                                 z3="-0.667759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.848566"
                                 y3="-0.516182"
                                 z3="0.832074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12809999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-12,14,16H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,12,13,15,16,11,14,10,17,8,9,6,7,2,3,1,4,5/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1,17.1,18.1/rA:32OOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s12;s13;s7s15s16;s14;s8;s9;s11;s11;s6;s12;s13;s1;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.256714 0.000000 3.762658 4.847842 0.000000 7.291935 7.438487 9.533425 0.000000 6.917127 8.127490 8.989045 2.280905 0.000000 2.860203 2.809466 2.332220 8.665491 8.631898 0.000000 6.419481 7.147806 8.631907 1.292757 1.291734 7.975545 0.000000 2.474345 2.404509 2.869628 7.233248 7.220364 1.474516 6.544029 0.000000 1.463717 2.953564 3.953664 6.514812 6.518319 2.483367 5.808355 1.570947 0.000000 2.407535 3.659600 4.963032 5.027392 5.029179 3.840454 4.289579 2.566233 1.519109 0.000000 3.852446 1.480607 3.933572 6.964460 7.336551 2.458891 6.502138 1.533242 2.590210 3.103052 0.000000 3.674240 3.597045 6.116817 4.181012 4.804469 4.714359 3.777789 3.426498 2.546651 1.418822 3.354813 0.000000 2.784638 4.935028 5.140244 4.807668 4.187341 4.634851 3.781922 3.382207 2.547966 1.418068 4.104565 2.451274 0.000000 3.547773 4.086773 1.266382 9.660137 9.374666 1.397745 8.863116 2.517133 3.591476 4.863353 3.521945 5.896060 5.364309 0.000000 4.809626 4.821129 7.198157 2.774079 3.652327 6.020454 2.493625 4.649479 3.845051 2.456932 4.463935 1.407752 2.837914 7.126656 0.000000 4.162460 5.894046 6.381364 3.654825 2.780235 5.956969 2.496780 4.615421 3.844166 2.453608 5.055076 2.832750 1.407894 6.689033 2.471021 0.000000 4.979919 5.823111 7.287897 2.381362 2.381532 6.524032 1.482941 5.112894 4.325480 2.806642 5.180964 2.423553 2.426820 7.444510 1.412519 1.412790 0.000000 4.669726 4.904423 2.451586 11.077982 10.861764 2.469726 10.317915 3.862704 4.813860 6.207854 4.679188 7.173214 6.796265 1.524912 8.470539 8.150601 8.878325 0.000000 2.698777 3.378037 2.363161 7.228337 6.914419 2.078437 6.407625 1.106002 2.189241 2.803646 2.172197 3.848026 3.149988 2.540027 4.868807 4.332430 5.042558 4.048458 0.000000 2.125407 2.570175 4.657219 6.811764 7.119562 2.730919 6.273258 2.180667 1.109773 2.160180 2.805236 2.663634 3.416503 4.021434 4.055100 4.587403 4.816570 5.001684 3.087777 0.000000 4.174185 2.141204 4.653594 5.956436 6.415686 3.424380 5.547456 2.183561 2.830671 2.754412 1.106650 2.727375 3.664901 4.444959 3.606079 4.362799 4.313941 5.707139 2.541716 3.147003 0.000000 4.639558 2.141426 3.741458 7.734624 8.038820 2.699008 7.269981 2.168197 3.540040 4.092559 1.108068 4.389489 4.925114 3.414929 5.392086 5.839065 6.018957 4.467879 2.481555 3.817020 1.807598 0.000000 3.400827 2.452159 3.236840 9.028752 9.214282 1.024224 8.451354 2.129002 2.881352 4.285168 2.666538 4.940044 5.284351 2.104234 6.307580 6.582028 6.994745 2.612941 2.977928 2.717642 3.708444 2.938077 0.000000 4.027538 2.967955 6.354480 4.844713 5.778500 4.619086 4.663694 3.509485 2.742840 2.177135 3.169312 1.096331 3.441569 5.927222 2.173210 3.928967 3.422099 7.061115 4.190337 2.435901 2.701861 4.227538 4.617227 0.000000 2.441831 5.382641 4.576254 5.785526 4.860847 4.469551 4.673275 3.430118 2.733015 2.166920 4.466833 3.434210 1.093456 4.951104 3.930785 2.180198 3.427394 6.363211 2.988647 3.732787 4.235157 5.171719 5.241963 4.332618 0.000000 0.992891 4.299249 3.194623 8.225135 7.855954 2.341561 7.363498 2.499420 2.002231 3.253905 3.964407 4.472318 3.684935 2.828076 5.686315 5.083883 5.913564 3.788079 2.760911 2.473388 4.518182 4.597909 2.875322 4.682530 3.234642 0.000000 5.787526 5.239100 8.134182 2.426095 3.971294 6.822686 2.688548 5.483731 4.737985 3.459194 5.067807 2.193314 3.930470 7.993789 1.092992 3.450089 2.169656 9.291037 5.788193 4.774662 4.165011 5.961723 7.001846 2.534972 5.023357 6.637378 0.000000 4.829314 6.899623 6.834121 3.976462 2.435084 6.724116 2.693156 5.432673 4.737193 3.455446 5.961639 3.925517 2.191478 7.300217 3.450040 1.093174 2.169762 8.774684 4.984034 5.556356 5.283090 6.658096 7.431684 5.021750 2.544790 5.717136 4.333478 0.000000 5.229211 0.988462 5.593296 7.628746 8.519947 3.668843 7.480623 3.280266 3.886948 4.406438 2.041848 4.101122 5.670756 4.851129 5.169795 6.494461 6.259452 5.572405 4.154240 3.482341 2.466916 2.389349 3.252059 3.367634 6.201813 5.285309 5.413021 7.509277 0.000000 4.862932 5.844718 2.736502 11.642327 11.258047 3.226253 10.802820 4.555809 5.312443 6.701681 5.572648 7.787109 7.143168 2.154657 9.067662 8.515918 9.366202 1.103147 4.619219 5.561637 6.550571 5.433336 3.467185 7.759353 6.567059 3.911223 9.947447 9.052008 6.575573 0.000000 5.607310 5.322150 2.796534 11.648865 11.449197 3.170449 10.911893 4.452814 5.616182 6.933369 5.026430 7.840119 7.503458 2.155008 9.097810 8.806521 9.506661 1.104163 4.539339 5.834923 6.052644 4.572532 3.296236 7.711324 7.092777 4.779178 9.886246 9.411860 5.848670 1.774281 0.000000 4.803432 4.612744 3.365445 11.199337 11.171539 2.577228 10.525772 4.049204 4.838711 6.310697 4.730262 7.142867 7.085083 2.211166 8.502718 8.453247 9.061087 1.103475 4.505936 4.776145 5.808353 4.630581 2.282143 6.877574 6.764576 3.926062 9.250827 9.171038 5.244666 1.796235 1.796530 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9924806 0.1715430 0.1584843</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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 48006 LenC2= 8056 LenP2D= 26343.</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= 208 RedAO= T EigKep= 6.01D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32.</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">-911.485811404170</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.527912421889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042101017719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.042428357992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.485484063897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.726064048263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.683635690271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.853570684202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127506635939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.730701080583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.122869603620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.933418952141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202717871559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.944436247843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011017295701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.968077803024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023641555182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972274505269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004196702244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972448170217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173664948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972464334641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016164424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972375694841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000088639800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972357474817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018220024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972379091568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021616751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972379950086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000858518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972379912706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000037380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972379987418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972379997204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972379997564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972379997653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.972379997636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-911.972379998</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.091956624400e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.762905561811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.627327175812e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 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">-2.30041966e+00 -1.58865785e+00 3.87790147e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 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">0.012656714 0.022391542 0.016762070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005825913 -0.022252483 0.026239564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017760602 0.033111218 -0.038058004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026986604 -0.043153996 0.009257525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009330787 0.047524347 -0.018046888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003895892 0.003631865 0.010139490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003600506 0.000323188 -0.000748577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001859747 -0.010778747 -0.013355881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000466835 -0.008291736 -0.005479687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036390524 -0.007974500 0.005352969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008763317 0.017516551 -0.012921206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011248130 -0.008535034 -0.000178699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009660551 0.013350079 -0.006179397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016601527 -0.026353086 0.031289864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005081927 -0.019386225 0.005647472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004455008 0.019783644 -0.005162071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024956673 -0.003827302 0.006005876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007179470 0.001915187 0.004008083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002531579 0.004914486 -0.003225663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000995566 -0.013150702 -0.006322200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010893534 0.008734901 -0.002607323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005535813 0.012345963 -0.003960180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004142460 -0.006898730 -0.001273214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003317676 -0.003901637 0.001997902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004720923 0.003028639 0.000793823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017135410 0.003944805 0.005933294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007709912 0.000434211 -0.001472143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007324332 0.001503779 -0.001905422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063877 -0.012989296 -0.007874712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002795992 0.001939273 -0.001815968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005152759 -0.006474277 -0.000580452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002492509 -0.002425927 0.007739754</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047524347</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013914779</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003040957698</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003105812299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064854601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003085840528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019971771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003081716232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004124297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003086168732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004452500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003086509168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000340436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003086563143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003086594990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003086596498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003086596611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003086596619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-912.003086597</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.078856014168e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.736104323045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.614960299034e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   402653184 MDV=   166264567</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   166264567 LenY=   166220862</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-18.797897 -18.797673 -18.795934 -18.771460 -18.747592 -14.208521 -14.046353 -10.020340 -9.975686 -9.975431 -9.975322 -9.965760 -9.944321 -9.939359 -9.937234 -9.934262 -9.928632 -9.917627 -1.106582 -0.965610 -0.958065 -0.951108 -0.945194 -0.861799 -0.818176 -0.755550 -0.725697 -0.706366 -0.681545 -0.662978 -0.614693 -0.581370 -0.573831 -0.556657 -0.533565 -0.497738 -0.492092 -0.481206 -0.466020 -0.463835 -0.448560 -0.445772 -0.438383 -0.426167 -0.416390 -0.410267 -0.409678 -0.402135 -0.398400 -0.373109 -0.363330 -0.351428 -0.348912 -0.345087 -0.331828 -0.329073 -0.318874 -0.295573 -0.267419 -0.261113 -0.257044 -0.254631 -0.254009 -0.246156 -0.235908 -0.225173 -0.218429 -0.136422 -0.065208 -0.051085 -0.040528 0.003477 0.038457 0.054406 0.059257 0.069144 0.074632 0.091339 0.097786 0.099379 0.113782 0.117038 0.117114 0.132963 0.137645 0.141452 0.144852 0.147288 0.150588 0.155395 0.165146 0.171473 0.173254 0.182524 0.189668 0.198260 0.216741 0.219153 0.240445 0.244936 0.255902 0.257720 0.272529 0.278510 0.293688 0.303362 0.311466 0.313255 0.319774 0.326364 0.328007 0.335558 0.339997 0.354819 0.360910 0.369442 0.378568 0.383316 0.390504 0.399186 0.403838 0.414188 0.420661 0.439778 0.451988 0.462649 0.471406 0.485474 0.505375 0.514777 0.529651 0.540546 0.544274 0.561476 0.570339 0.573831 0.597866 0.603913 0.618847 0.622855 0.639505 0.654907 0.674907 0.682460 0.685778 0.697069 0.712840 0.738196 0.747702 0.760321 0.784231 0.785787 0.800689 0.821384 0.828471 0.844861 0.870629 0.881218 0.892034 0.902056 0.912129 0.931261 0.942712 0.970821 0.995868 1.000355 1.018742 1.028599 1.048856 1.050820 1.073099 1.084075 1.094167 1.109558 1.138208 1.186067 1.193532 1.216732 1.222377 1.292795 1.320495 1.361447 1.389612 1.437187 1.510595 1.546059 1.614792 1.644112 1.743695 1.752512 22.283119 22.383779 22.476932 22.516448 22.552463 22.586838 22.592090 22.623838 22.639037 22.703801 22.756488 31.345592 31.463599 41.436279 41.450940 41.520986 41.536653 41.555983</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">29.116812 29.116924 29.119424 29.117693 29.117715 22.046862 22.045789 15.958957 15.958536 15.959121 15.954729 15.957427 15.954264 15.954150 15.954157 15.954237 15.954123 15.955223 2.496155 2.391282 2.558466 2.819399 2.513157 2.152819 1.581680 1.764169 1.698230 1.634775 1.573858 1.801702 1.851233 1.470085 1.808578 1.504741 1.562398 1.770789 1.936259 1.548939 1.696345 1.461817 1.602809 1.564268 2.039159 1.518859 1.367510 1.596534 1.236135 1.260627 1.334925 1.289903 1.589678 1.661100 1.692959 1.434584 1.598752 1.462893 1.996865 2.122118 2.275040 1.764867 1.854183 2.064009 1.705562 2.067350 2.587756 2.102013 2.359329 2.445541 1.408484 1.873188 2.088689 1.540265 1.607364 1.743480 2.096906 1.724438 1.655279 1.432019 1.920565 1.768710 1.458632 1.338045 1.588433 1.524096 1.248772 1.578296 1.499941 1.417278 1.311887 1.579713 1.772388 1.924341 1.746501 1.993489 1.934582 1.466717 2.061372 1.862408 1.422206 1.635531 1.419971 1.352973 1.587800 1.727938 1.895360 1.508413 1.722415 1.741833 1.973628 1.843480 1.573369 1.983880 1.785291 1.885193 1.926884 1.699125 2.345332 2.224229 2.297669 1.819335 1.850409 2.292127 1.925577 2.340596 1.977516 2.029948 2.014372 3.222681 2.017109 1.926818 2.247506 2.611530 2.280859 2.193928 2.349157 2.276899 2.752998 2.852685 2.432514 2.479060 2.129035 2.135577 2.527928 2.526632 2.475857 2.313870 2.373628 2.369843 2.567397 2.613101 2.597677 2.622410 2.622634 3.021230 2.262179 3.163895 2.557306 2.814752 2.694936 2.787918 2.869845 2.952180 2.665053 2.853494 2.917573 2.944420 2.885512 2.991780 3.060876 2.730565 2.738508 2.763369 2.658686 2.779032 2.829838 2.614575 2.596715 2.947320 2.589958 3.343110 3.183445 2.835792 3.821056 3.108400 3.479500 4.792146 4.632219 5.051966 5.353224 4.886332 57.409160 57.406357 57.412145 57.408023 57.407717 57.398475 57.387200 57.384261 57.392887 57.399326 57.383979 80.066686 80.073889 105.853126 105.851827 105.847756 105.846472 105.838768</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.078856014168D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5147.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-11T18:28:53.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.414794 -0.457240 -0.233203 -0.202467 -0.200203 -0.392022 0.035440 -0.099273 -0.337443 0.627562 -0.380076 -0.469139 -0.352551 0.226484 -0.370147 -0.389253 0.372379 -0.802423 0.284535 0.244582 0.215623 0.236932 0.319333 0.257601 0.266807 0.339623 0.288913 0.289944 0.362420 0.265995 0.247116 0.218943</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-14.20852 -14.04635 -10.02034 -9.97569 -9.97543 -9.97532 -9.96576 -9.94432 -9.93936 -9.93723 -9.93426 -9.92863 -9.91763 -1.10658 -0.96561 -0.95807 -0.95111 -0.94519 -0.86180 -0.81818 -0.75555 -0.72570 -0.70637 -0.68154 -0.66298 -0.61469 -0.58137 -0.57383 -0.55666 -0.53357 -0.49774 -0.49209 -0.48121 -0.46602 -0.46383 -0.44856 -0.44577 -0.43838 -0.42617 -0.41639 -0.41027 -0.40968 -0.40213 -0.39840 -0.37311 -0.36333 -0.35143 -0.34891 -0.34509 -0.33183 -0.32907 -0.31887 -0.29557 -0.26742 -0.26111 -0.25704 -0.25463 -0.25401 -0.24616 -0.23591 -0.22517 -0.21843</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.13642 -0.06521 -0.05108 -0.04053 0.00348 0.03846 0.05441 0.05926 0.06914 0.07463 0.09134 0.09779 0.09938 0.11378 0.11704 0.11711 0.13296 0.13764 0.14145 0.14485 0.14729 0.15059 0.15539 0.16515 0.17147 0.17325 0.18252 0.18967 0.19826 0.21674 0.21915 0.24044 0.24494 0.25590 0.25772 0.27253 0.27851 0.29369 0.30336 0.31147 0.31326 0.31977 0.32636 0.32801 0.33556 0.34000 0.35482 0.36091 0.36944 0.37857 0.38332 0.39050 0.39919 0.40384 0.41419 0.42066 0.43978 0.45199 0.46265 0.47141 0.48547 0.50538 0.51478 0.52965 0.54055 0.54427 0.56148 0.57034 0.57383 0.59787 0.60391 0.61885 0.62286 0.63950 0.65491 0.67491 0.68246 0.68578 0.69707 0.71284 0.73820 0.74770 0.76032 0.78423 0.78579 0.80069 0.82138 0.82847 0.84486 0.87063 0.88122 0.89203 0.90206 0.91213 0.93126 0.94271 0.97082 0.99587 1.00036 1.01874 1.02860 1.04886 1.05082 1.07310 1.08407 1.09417 1.10956 1.13821 1.18607 1.19353 1.21673 1.22238 1.29280 1.32049 1.36145 1.38961 1.43719 1.51059 1.54606 1.61479 1.64411 1.74370 1.75251 22.28312 22.38378 22.47693 22.51645 22.55246 22.58684 22.59209 22.62384 22.63904 22.70380 22.75649 31.34559 31.46360 41.43628 41.45094 41.52099 41.53665 41.55598</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="208">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="208">-18.79790 -18.79767 -18.79593 -18.77146 -18.74759 -14.20852 -14.04635 -10.02034 -9.97569 -9.97543 -9.97532 -9.96576 -9.94432 -9.93936 -9.93723 -9.93426 -9.92863 -9.91763 -1.10658 -0.96561 -0.95807 -0.95111 -0.94519 -0.86180 -0.81818 -0.75555 -0.72570 -0.70637 -0.68154 -0.66298 -0.61469 -0.58137 -0.57383 -0.55666 -0.53357 -0.49774 -0.49209 -0.48121 -0.46602 -0.46383 -0.44856 -0.44577 -0.43838 -0.42617 -0.41639 -0.41027 -0.40968 -0.40213 -0.39840 -0.37311 -0.36333 -0.35143 -0.34891 -0.34509 -0.33183 -0.32907 -0.31887 -0.29557 -0.26742 -0.26111 -0.25704 -0.25463 -0.25401 -0.24616 -0.23591 -0.22517 -0.21843 -0.13642 -0.06521 -0.05108 -0.04053 0.00348 0.03846 0.05441 0.05926 0.06914 0.07463 0.09134 0.09779 0.09938 0.11378 0.11704 0.11711 0.13296 0.13764 0.14145 0.14485 0.14729 0.15059 0.15539 0.16515 0.17147 0.17325 0.18252 0.18967 0.19826 0.21674 0.21915 0.24044 0.24494 0.25590 0.25772 0.27253 0.27851 0.29369 0.30336 0.31147 0.31326 0.31977 0.32636 0.32801 0.33556 0.34000 0.35482 0.36091 0.36944 0.37857 0.38332 0.39050 0.39919 0.40384 0.41419 0.42066 0.43978 0.45199 0.46265 0.47141 0.48547 0.50538 0.51478 0.52965 0.54055 0.54427 0.56148 0.57034 0.57383 0.59787 0.60391 0.61885 0.62286 0.63950 0.65491 0.67491 0.68246 0.68578 0.69707 0.71284 0.73820 0.74770 0.76032 0.78423 0.78579 0.80069 0.82138 0.82847 0.84486 0.87063 0.88122 0.89203 0.90206 0.91213 0.93126 0.94271 0.97082 0.99587 1.00036 1.01874 1.02860 1.04886 1.05082 1.07310 1.08407 1.09417 1.10956 1.13821 1.18607 1.19353 1.21673 1.22238 1.29280 1.32049 1.36145 1.38961 1.43719 1.51059 1.54606 1.61479 1.64411 1.74370 1.75251 22.28312 22.38378 22.47693 22.51645 22.55246 22.58684 22.59209 22.62384 22.63904 22.70380 22.75649 31.34559 31.46360 41.43628 41.45094 41.52099 41.53665 41.55598</array>
                        <matrix cols="208"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.82205720e+00 -2.09802661e+00 -4.81583517e-02</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">-7.1730 -5.3327 -0.1224</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.9389</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.0486 -102.4190 -106.8385</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.0283 1.0389 6.4921</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.6132 9.0164 4.5969 10.0283 1.0389 6.4921</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-274.8398 -48.1036 -19.0436 16.9399 -56.5029 63.5295 0.0002 -16.1104 -7.6126 -19.0453</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7544.1854 -842.8982 -470.7968 -1.3998 203.5110 46.9623 25.2771 115.6965 -46.1775 -1433.5439 -1211.7935 -227.8146 71.1426 47.7382 10.3012</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">-912.0030866</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.527E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.356E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.1210971,6.7034468,3.4176503,7.455762,0.77243,4.8266807</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.8220572 -2.0980266 -0.0481584</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="-1.38527795"
                        y3="0.93370421"
                        z3="1.85669298">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000074979 0.000032890 0.000048624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000072009 -0.000062037 0.000008702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000880 0.000027667 0.000007008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000042600 0.000058481 -0.000000500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000026581 -0.000064912 0.000027637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022152 0.000062357 0.000041680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000047571 0.000000601 0.000018029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020297 -0.000046378 -0.000044763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026555 -0.000068506 -0.000079700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000047976 -0.000023110 -0.000006547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000065152 0.000100603 -0.000025959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000048227 -0.000024177 0.000014114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003503 0.000048894 0.000026910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000049265 -0.000065509 -0.000018607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000015054 0.000047778 -0.000002647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012413 -0.000007020 0.000008718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000045206 -0.000031772 -0.000008701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000061752 0.000003350 -0.000017536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000022413 0.000010946 0.000010230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011927 0.000011861 0.000014280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003069 0.000009804 0.000004794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000024252 0.000002270 -0.000018476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000467 -0.000032734 0.000002977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006967 0.000000856 -0.000015092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001395 -0.000023804 0.000010774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000045236 -0.000005725 0.000013864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001460 -0.000007714 -0.000003650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001356 -0.000002772 0.000015523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000055308 0.000023388 -0.000028332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005440 0.000002678 0.000008357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002644 0.000012899 -0.000007248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000013678 0.000008845 -0.000004464</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.93939557"
                        y3="-2.62589124"
                        z3="-0.41087139"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.95766128"
                        y3="1.76804215"
                        z3="-0.75947148"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.24526928"
                        y3="-0.71935698"
                        z3="-0.68801756"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.02821042"
                        y3="1.55102084"
                        z3="-0.65979791"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.36477688"
                        y3="-0.27967889"
                        z3="0.18634957"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.55472888"
                        y3="0.35871852"
                        z3="-0.50877728"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.95801526"
                        y3="-0.22668953"
                        z3="-0.25229775"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02321197"
                        y3="-0.20408407"
                        z3="1.010044"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.44217029"
                        y3="-0.05326987"
                        z3="0.63909777"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.66724712"
                        y3="-1.4000721"
                        z3="-1.19540838"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25079321"
                        y3="-1.20335819"
                        z3="0.4480993"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.00659902"
                        y3="1.23567558"
                        z3="0.4631546"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.29478958"
                        y3="0.70444286"
                        z3="-0.16045235"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.60128806"
                        y3="-1.07878411"
                        z3="0.07072495"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.35546786"
                        y3="1.37992948"
                        z3="0.08644542"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.13357883"
                        y3="0.21712654"
                        z3="-0.10953175"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.73567587"
                        y3="0.40969754"
                        z3="0.24244611"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.83575318"
                        y3="0.72848481"
                        z3="-0.7962967"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.17148503"
                        y3="-1.15931376"
                        z3="1.55515612"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.61417304"
                        y3="-1.3745957"
                        z3="-1.53461449"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.33885689"
                        y3="-1.33816114"
                        z3="-2.07456787"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.68853429"
                        y3="-1.18826882"
                        z3="0.53084895"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.81639166"
                        y3="-2.19772325"
                        z3="0.60454407"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.38167058"
                        y3="2.11276462"
                        z3="0.65243089"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.37644173"
                        y3="0.97299648"
                        z3="1.90008968"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.24515817"
                        y3="-1.94942576"
                        z3="-0.0777513"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.81384336"
                        y3="2.36246548"
                        z3="-0.053359"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.88255025"
                        y3="-3.42069926"
                        z3="-0.99576967"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.12718194"
                        y3="1.25831025"
                        z3="0.82854554"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.35597529"
                        y3="0.33267501"
                        z3="-0.66775883"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.84856647"
                        y3="-0.51618173"
                        z3="0.83207375"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12809999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-12,14,16H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,12,13,15,16,11,14,10,17,8,9,6,7,2,3,1,4,5/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1,17.1,18.1/rA:32OOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s12;s13;s7s15s16;s14;s8;s9;s11;s11;s6;s12;s13;s1;s15;s16;s2;s18;s18;s18;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000004335</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N2O5)]</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="-1.38528"
                        y3="0.9337"
                        z3="1.85669"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.9394"
                        y3="-2.62589"
                        z3="-0.41087"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.95766"
                        y3="1.76804"
                        z3="-0.75947"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.24527"
                        y3="-0.71936"
                        z3="-0.68802"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.02821"
                        y3="1.55102"
                        z3="-0.6598"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.36478"
                        y3="-0.27968"
                        z3="0.18635"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.55473"
                        y3="0.35872"
                        z3="-0.50878"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.95802"
                        y3="-0.22669"
                        z3="-0.2523"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02321"
                        y3="-0.20408"
                        z3="1.01004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.44217"
                        y3="-0.05327"
                        z3="0.6391"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.66725"
                        y3="-1.40007"
                        z3="-1.19541"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.25079"
                        y3="-1.20336"
                        z3="0.4481"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.0066"
                        y3="1.23568"
                        z3="0.46316"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.29479"
                        y3="0.70444"
                        z3="-0.16045"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.60129"
                        y3="-1.07878"
                        z3="0.07073"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.35547"
                        y3="1.37993"
                        z3="0.08645"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.13358"
                        y3="0.21713"
                        z3="-0.10953"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.73568"
                        y3="0.4097"
                        z3="0.24245"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.83575"
                        y3="0.72849"
                        z3="-0.7963"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.17149"
                        y3="-1.15931"
                        z3="1.55516"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.61417"
                        y3="-1.3746"
                        z3="-1.53461"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.33886"
                        y3="-1.33816"
                        z3="-2.07457"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.68853"
                        y3="-1.18827"
                        z3="0.53085"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.81639"
                        y3="-2.19772"
                        z3="0.60454"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.38167"
                        y3="2.11277"
                        z3="0.65243"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.37644"
                        y3="0.9730"
                        z3="1.90009"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.24516"
                        y3="-1.94943"
                        z3="-0.07775"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.81384"
                        y3="2.36247"
                        z3="-0.05336"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.88255"
                        y3="-3.4207"
                        z3="-0.99577"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.12718"
                        y3="1.25831"
                        z3="0.82855"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.35597"
                        y3="0.33268"
                        z3="-0.66776"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.84857"
                        y3="-0.51618"
                        z3="0.83207"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12809999999985</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/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-12,14,16H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,12,13,15,16,11,14,10,17,8,9,6,7,2,3,1,4,5/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1,17.1,18.1/rA:32OOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s12;s13;s7s15s16;s14;s8;s9;s11;s11;s6;s12;s13;s1;s15;s16;s2;s18;s18;s18;/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-3738.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=000004335-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">000004335</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 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="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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="32">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 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">0.000181 0.000056 0.058557 0.017195</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.665067e-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">1301.2553618833</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-1.385278"
                                 y3="0.933704"
                                 z3="1.856693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.939396"
                                 y3="-2.625891"
                                 z3="-0.410871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.957661"
                                 y3="1.768042"
                                 z3="-0.759471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.245269"
                                 y3="-0.719357"
                                 z3="-0.688018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.02821"
                                 y3="1.551021"
                                 z3="-0.659798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.364777"
                                 y3="-0.279679"
                                 z3="0.18635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.554729"
                                 y3="0.358719"
                                 z3="-0.508777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.958015"
                                 y3="-0.22669"
                                 z3="-0.252298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.023212"
                                 y3="-0.204084"
                                 z3="1.010044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.44217"
                                 y3="-0.05327"
                                 z3="0.639098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.667247"
                                 y3="-1.400072"
                                 z3="-1.195408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.250793"
                                 y3="-1.203358"
                                 z3="0.448099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.006599"
                                 y3="1.235676"
                                 z3="0.463155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.29479"
                                 y3="0.704443"
                                 z3="-0.160452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.601288"
                                 y3="-1.078784"
                                 z3="0.070725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.355468"
                                 y3="1.379929"
                                 z3="0.086445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.133579"
                                 y3="0.217127"
                                 z3="-0.109532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.735676"
                                 y3="0.409698"
                                 z3="0.242446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.835753"
                                 y3="0.728485"
                                 z3="-0.796297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.171485"
                                 y3="-1.159314"
                                 z3="1.555156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.614173"
                                 y3="-1.374596"
                                 z3="-1.534614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.338857"
                                 y3="-1.338161"
                                 z3="-2.074568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.688534"
                                 y3="-1.188269"
                                 z3="0.530849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.816392"
                                 y3="-2.197723"
                                 z3="0.604544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.381671"
                                 y3="2.112765"
                                 z3="0.652431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.376442"
                                 y3="0.972996"
                                 z3="1.90009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.245158"
                                 y3="-1.949426"
                                 z3="-0.077751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.813843"
                                 y3="2.362465"
                                 z3="-0.053359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.88255"
                                 y3="-3.420699"
                                 z3="-0.99577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.127182"
                                 y3="1.25831"
                                 z3="0.828546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.355975"
                                 y3="0.332675"
                                 z3="-0.667759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.848566"
                                 y3="-0.516182"
                                 z3="0.832074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12809999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-12,14,16H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,12,13,15,16,11,14,10,17,8,9,6,7,2,3,1,4,5/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1,17.1,18.1/rA:32OOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s12;s13;s7s15s16;s14;s8;s9;s11;s11;s6;s12;s13;s1;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.256713 0.000000 3.762657 4.847841 0.000000 7.291935 7.438487 9.533424 0.000000 6.917126 8.127490 8.989044 2.280905 0.000000 2.860203 2.809465 2.332220 8.665491 8.631898 0.000000 6.419481 7.147807 8.631907 1.292757 1.291734 7.975546 0.000000 2.474345 2.404508 2.869628 7.233248 7.220364 1.474517 6.544029 0.000000 1.463717 2.953564 3.953664 6.514812 6.518318 2.483367 5.808355 1.570947 0.000000 2.407534 3.659600 4.963032 5.027392 5.029179 3.840454 4.289580 2.566233 1.519108 0.000000 3.852446 1.480606 3.933571 6.964459 7.336550 2.458891 6.502138 1.533241 2.590210 3.103051 0.000000 3.674240 3.597045 6.116816 4.181012 4.804469 4.714359 3.777789 3.426498 2.546651 1.418821 3.354813 0.000000 2.784638 4.935029 5.140244 4.807669 4.187341 4.634852 3.781922 3.382207 2.547966 1.418068 4.104565 2.451274 0.000000 3.547773 4.086773 1.266382 9.660138 9.374666 1.397745 8.863117 2.517134 3.591477 4.863353 3.521945 5.896061 5.364310 0.000000 4.809626 4.821129 7.198156 2.774079 3.652326 6.020454 2.493626 4.649479 3.845051 2.456933 4.463934 1.407752 2.837915 7.126657 0.000000 4.162460 5.894046 6.381364 3.654825 2.780234 5.956969 2.496780 4.615421 3.844166 2.453608 5.055076 2.832750 1.407895 6.689034 2.471021 0.000000 4.979919 5.823112 7.287897 2.381362 2.381532 6.524032 1.482940 5.112894 4.325480 2.806643 5.180964 2.423554 2.426820 7.444510 1.412520 1.412789 0.000000 4.669726 4.904423 2.451586 11.077982 10.861763 2.469727 10.317915 3.862704 4.813860 6.207854 4.679189 7.173213 6.796265 1.524911 8.470539 8.150601 8.878325 0.000000 2.698777 3.378037 2.363161 7.228336 6.914419 2.078438 6.407625 1.106003 2.189241 2.803646 2.172197 3.848026 3.149988 2.540028 4.868807 4.332430 5.042558 4.048458 0.000000 2.125407 2.570175 4.657219 6.811764 7.119561 2.730919 6.273258 2.180667 1.109773 2.160180 2.805236 2.663634 3.416503 4.021434 4.055100 4.587403 4.816571 5.001684 3.087777 0.000000 4.174184 2.141204 4.653593 5.956435 6.415686 3.424381 5.547456 2.183560 2.830671 2.754412 1.106650 2.727374 3.664901 4.444960 3.606079 4.362798 4.313941 5.707139 2.541716 3.147002 0.000000 4.639558 2.141426 3.741457 7.734624 8.038820 2.699008 7.269982 2.168197 3.540040 4.092559 1.108068 4.389488 4.925114 3.414930 5.392086 5.839065 6.018957 4.467879 2.481555 3.817020 1.807599 0.000000 3.400826 2.452158 3.236839 9.028751 9.214281 1.024224 8.451354 2.129002 2.881352 4.285167 2.666538 4.940043 5.284351 2.104234 6.307580 6.582028 6.994745 2.612942 2.977929 2.717642 3.708443 2.938076 0.000000 4.027538 2.967956 6.354480 4.844712 5.778499 4.619086 4.663694 3.509485 2.742840 2.177135 3.169312 1.096331 3.441569 5.927223 2.173210 3.928966 3.422099 7.061116 4.190337 2.435901 2.701861 4.227539 4.617227 0.000000 2.441831 5.382641 4.576254 5.785525 4.860846 4.469552 4.673274 3.430119 2.733015 2.166921 4.466833 3.434210 1.093456 4.951105 3.930784 2.180198 3.427394 6.363211 2.988647 3.732788 4.235157 5.171720 5.241963 4.332618 0.000000 0.992891 4.299248 3.194623 8.225135 7.855954 2.341560 7.363498 2.499420 2.002231 3.253905 3.964406 4.472318 3.684935 2.828076 5.686315 5.083884 5.913565 3.788079 2.760912 2.473388 4.518182 4.597909 2.875321 4.682530 3.234643 0.000000 5.787525 5.239100 8.134182 2.426096 3.971295 6.822686 2.688548 5.483730 4.737985 3.459194 5.067807 2.193314 3.930471 7.993790 1.092992 3.450089 2.169657 9.291037 5.788192 4.774662 4.165011 5.961723 7.001845 2.534972 5.023357 6.637378 0.000000 4.829314 6.899623 6.834120 3.976462 2.435083 6.724116 2.693156 5.432672 4.737192 3.455446 5.961638 3.925516 2.191477 7.300217 3.450039 1.093174 2.169761 8.774684 4.984034 5.556356 5.283090 6.658096 7.431683 5.021749 2.544789 5.717136 4.333478 0.000000 5.229211 0.988462 5.593296 7.628746 8.519946 3.668843 7.480623 3.280265 3.886948 4.406438 2.041848 4.101121 5.670756 4.851129 5.169795 6.494460 6.259453 5.572405 4.154240 3.482341 2.466915 2.389348 3.252059 3.367635 6.201813 5.285309 5.413021 7.509276 0.000000 4.862932 5.844718 2.736503 11.642327 11.258047 3.226253 10.802820 4.555810 5.312443 6.701680 5.572648 7.787109 7.143168 2.154657 9.067662 8.515918 9.366202 1.103147 4.619220 5.561637 6.550572 5.433336 3.467186 7.759353 6.567060 3.911222 9.947447 9.052008 6.575573 0.000000 5.607310 5.322149 2.796533 11.648864 11.449196 3.170449 10.911893 4.452814 5.616181 6.933369 5.026430 7.840118 7.503457 2.155007 9.097809 8.806521 9.506661 1.104163 4.539339 5.834922 6.052644 4.572531 3.296236 7.711324 7.092778 4.779178 9.886245 9.411859 5.848670 1.774282 0.000000 4.803431 4.612743 3.365444 11.199336 11.171538 2.577227 10.525772 4.049204 4.838711 6.310696 4.730261 7.142867 7.085083 2.211166 8.502718 8.453246 9.061087 1.103476 4.505936 4.776144 5.808352 4.630580 2.282143 6.877573 6.764576 3.926061 9.250826 9.171038 5.244665 1.796235 1.796530 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N2O5</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="1.325976"
                                 y3="-1.248945"
                                 z3="1.603118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.841035"
                                 y3="2.651945"
                                 z3="-0.020884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.775983"
                                 y3="-1.626073"
                                 z3="-1.227576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.377231"
                                 y3="0.880682"
                                 z3="-0.321466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.193898"
                                 y3="-1.360331"
                                 z3="-0.70458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.253686"
                                 y3="0.226003"
                                 z3="0.090101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-4.696474"
                                 y3="-0.217427"
                                 z3="-0.36559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.82949"
                                 y3="0.26258"
                                 z3="-0.290067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.946949"
                                 y3="0.023733"
                                 z3="0.98741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.534531"
                                 y3="-0.047512"
                                 z3="0.659035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.518286"
                                 y3="1.586839"
                                 z3="-0.997397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.332641"
                                 y3="1.124468"
                                 z3="0.709413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.125314"
                                 y3="-1.280399"
                                 z3="0.28236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.153573"
                                 y3="-0.688216"
                                 z3="-0.464966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.699206"
                                 y3="1.079294"
                                 z3="0.374415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.490528"
                                 y3="-1.34507"
                                 z3="-0.055535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.258165"
                                 y3="-0.159932"
                                 z3="-0.009116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.614088"
                                 y3="-0.480802"
                                 z3="-0.078664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.670472"
                                 y3="-0.580002"
                                 z3="-0.988645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.1320"
                                 y3="0.86597"
                                 z3="1.685973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.451934"
                                 y3="1.630108"
                                 z3="-1.290135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.152292"
                                 y3="1.676603"
                                 z3="-1.901717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.605123"
                                 y3="1.056553"
                                 z3="0.575603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.877059"
                                 y3="2.071921"
                                 z3="1.020412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.506625"
                                 y3="-2.181982"
                                 z3="0.286472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.31737"
                                 y3="-1.303013"
                                 z3="1.596197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.335246"
                                 y3="1.967444"
                                 z3="0.410097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.969198"
                                 y3="-2.283647"
                                 z3="-0.347048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.772421"
                                 y3="3.538299"
                                 z3="-0.453002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.016269"
                                 y3="-1.42292"
                                 z3="0.330722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.197682"
                                 y3="-0.248407"
                                 z3="-0.986731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.765165"
                                 y3="0.324931"
                                 z3="0.660003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.12809999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-12,14,16H,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,12,13,15,16,11,14,10,17,8,9,6,7,2,3,1,4,5/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1,17.1,18.1/rA:32OOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s12;s13;s7s15s16;s14;s8;s9;s11;s11;s6;s12;s13;s1;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9924807 0.1715431 0.1584843</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= 9316 NPrTT= 48006 LenC2= 8056 LenP2D= 26343.</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= 208 RedAO= T EigKep= 6.01D-04 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 198 198 199 199 199 MxSgAt= 32 MxSgA2= 32.</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">-911.513404544843</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.548394150555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034989605713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.106377810446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.442016340110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.718546685572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.612168875126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.873442245869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154895560297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.759745788994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113696456875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.925971520719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166225731725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.873426549258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052544971461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.964490406220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091063856963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.002433226876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037942820656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.002947057810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000513830934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003073729155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126671345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003079142117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005412961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003051134937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028007179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003049298536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001836402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003051523775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002225239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003051569100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003051721330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003051754745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003051756826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003051757006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-912.003051757017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-912.003051757</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.078857413492e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.736104784777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.614960629787e+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=240953522.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151246 IEndB=      151246 NGot=   939524096 MDV=   703135135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135135 LenY=   703091430</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=  21736 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523564 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=240811845.</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= 21736 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 9.54D-15 1.01D-09 XBig12= 5.03D+02 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 9.54D-15 1.01D-09 XBig12= 6.04D+02 7.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 9.54D-15 1.01D-09 XBig12= 1.23D+00 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 9.54D-15 1.01D-09 XBig12= 9.20D-04 3.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 9.54D-15 1.01D-09 XBig12= 1.53D-07 3.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 9.54D-15 1.01D-09 XBig12= 1.61D-11 6.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.54D-15 1.01D-09 XBig12= 4.46D-15 6.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 471 with 99 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 159.84 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">235.098 -5.477 151.252 14.766 11.679 93.161</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">379.932 -14.383 368.742 43.195 56.274 166.162</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">PT2057.199S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-11T18:37:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.79790 -18.79767 -18.79593 -18.77146 -18.74759 -14.20852 -14.04635 -10.02033 -9.97569 -9.97543 -9.97532 -9.96576 -9.94432 -9.93935 -9.93723 -9.93426 -9.92862 -9.91762 -1.10658 -0.96560 -0.95806 -0.95111 -0.94520 -0.86179 -0.81817 -0.75555 -0.72569 -0.70637 -0.68154 -0.66297 -0.61469 -0.58137 -0.57383 -0.55665 -0.53356 -0.49773 -0.49209 -0.48121 -0.46602 -0.46383 -0.44855 -0.44577 -0.43838 -0.42616 -0.41639 -0.41026 -0.40967 -0.40213 -0.39839 -0.37310 -0.36333 -0.35142 -0.34891 -0.34508 -0.33182 -0.32907 -0.31887 -0.29558 -0.26742 -0.26112 -0.25704 -0.25463 -0.25401 -0.24615 -0.23591 -0.22517 -0.21842</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.13642 -0.06521 -0.05108 -0.04052 0.00348 0.03846 0.05442 0.05927 0.06915 0.07464 0.09134 0.09779 0.09937 0.11379 0.11704 0.11711 0.13296 0.13766 0.14146 0.14486 0.14730 0.15060 0.15540 0.16515 0.17149 0.17326 0.18255 0.18966 0.19828 0.21675 0.21918 0.24049 0.24495 0.25592 0.25775 0.27257 0.27852 0.29368 0.30334 0.31145 0.31327 0.31978 0.32638 0.32797 0.33555 0.34002 0.35490 0.36092 0.36942 0.37864 0.38340 0.39054 0.39921 0.40386 0.41419 0.42065 0.43977 0.45201 0.46269 0.47140 0.48549 0.50538 0.51479 0.52965 0.54054 0.54429 0.56147 0.57034 0.57383 0.59787 0.60392 0.61886 0.62287 0.63944 0.65494 0.67489 0.68246 0.68577 0.69706 0.71284 0.73822 0.74770 0.76034 0.78423 0.78580 0.80070 0.82139 0.82845 0.84487 0.87063 0.88124 0.89202 0.90207 0.91214 0.93125 0.94272 0.97082 0.99586 1.00033 1.01875 1.02861 1.04887 1.05083 1.07310 1.08409 1.09417 1.10955 1.13820 1.18608 1.19354 1.21676 1.22241 1.29281 1.32049 1.36142 1.38959 1.43720 1.51059 1.54606 1.61481 1.64414 1.74369 1.75253 22.28312 22.38379 22.47693 22.51645 22.55247 22.58684 22.59209 22.62384 22.63904 22.70381 22.75649 31.34559 31.46361 41.43628 41.45094 41.52099 41.53666 41.55598</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.449783 -0.481302 -0.252211 -0.212746 -0.208348 -0.405771 0.026263 -0.147496 -0.217802 0.470631 -0.383737 -0.401768 -0.348802 0.235020 -0.370010 -0.355641 0.376334 -0.772506 0.300316 0.242956 0.232956 0.228624 0.324483 0.262830 0.288943 0.353123 0.285084 0.285514 0.362492 0.260004 0.255353 0.216999</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.096660 -0.118810 -0.252211 -0.212746 -0.208348 -0.081288 0.026263 0.152821 0.025154 0.470631 0.077842 -0.138938 -0.059859 0.235020 -0.084926 -0.070127 0.376334 -0.040150</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">2.84926140e+00 2.05134580e+00 2.02405936e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35098110e+02 -5.47716696e+00 1.51252049e+02 1.47657146e+01 1.16785482e+01 9.31605084e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.3876 -6.4294 0.0009 0.0009 0.0010 9.4019 20.5305 29.5994 40.5780</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">20.0988 29.5585 40.5412 51.9351 57.5964 71.6436 81.2503 101.9680 144.7520 157.4305 169.0075 239.7411 252.2363 258.3323 285.7230 306.7444 338.4094 357.8712 397.9506 411.3891 428.4601 454.0453 484.4526 514.6065 525.2787 573.9743 604.0635 624.9650 626.4716 657.5764 674.0887 678.5734 741.1763 770.5297 821.3456 860.8397 866.3382 883.4524 890.1108 953.7666 986.3520 993.6233 1004.1542 1007.5851 1012.3746 1027.2130 1039.4046 1069.5138 1091.3512 1109.7741 1119.0962 1150.9759 1174.3508 1179.8956 1208.4183 1220.0457 1230.7888 1241.3071 1277.5209 1297.6700 1312.3782 1331.2779 1358.0075 1375.5749 1387.4172 1398.5434 1405.6797 1423.6618 1449.1070 1459.8149 1470.6641 1477.7004 1480.7099 1596.6836 1609.5910 1621.6966 2974.9382 2980.3593 2997.6337 3041.2834 3043.0716 3096.7286 3104.3875 3134.6906 3168.8443 3182.4508 3187.2664 3524.3003 3529.8612 3592.6024</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">6.0746 5.0351 4.7514 2.9236 1.9123 5.7318 3.1504 4.1729 7.1056 6.2975 5.0269 5.1755 5.4144 4.6532 4.9772 1.1391 3.7992 3.5426 1.1780 2.8655 3.5370 3.6563 7.0259 4.4230 4.0789 3.2935 3.9249 4.6214 4.9295 5.7526 4.3806 1.3103 4.5336 6.7716 4.3739 1.3504 1.9172 2.1922 2.9910 3.0592 1.7479 1.5555 1.6570 2.2113 4.1886 3.0561 1.6569 2.2331 3.3494 1.3200 2.3799 1.2698 1.2795 1.5009 1.3386 5.3537 1.2616 1.7088 1.4199 1.2945 1.4921 1.3237 3.9541 2.6381 1.2263 1.4103 5.9315 2.8731 1.0656 1.4302 1.2834 1.1409 2.2464 7.7551 6.2353 6.7971 1.0840 1.0567 1.0362 1.1070 1.0851 1.0988 1.1000 1.0908 1.0889 1.0944 1.0968 1.0759 1.0661 1.0669</array>
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                        z3="0.604544"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.381671"
                        y3="2.112765"
                        z3="0.652431"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.376442"
                        y3="0.972996"
                        z3="1.90009"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.245158"
                        y3="-1.949426"
                        z3="-0.077751"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.813843"
                        y3="2.362465"
                        z3="-0.053359"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.88255"
                        y3="-3.420699"
                        z3="-0.99577"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.127182"
                        y3="1.25831"
                        z3="0.828546"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.355975"
                        y3="0.332675"
                        z3="-0.667759"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.848566"
                        y3="-0.516182"
                        z3="0.832074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.12809999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O5/c1-7(15)12-10(6-14)11(16)8-2-4-9(5-3-8)13(17)18/h2-5,10-12,14,16H,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,12,13,15,16,11,14,10,17,8,9,6,7,2,3,1,4,5/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,15.1,17.1,18.1/rA:32OOO1O1O1NNCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s1s8;s9;s2s8;s10;s10;s3s6;s12;s13;s7s15s16;s14;s8;s9;s11;s11;s6;s12;s13;s1;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
