<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000169016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Sep-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="1.7734"
                        y3="-0.0952"
                        z3="-1.0276"/>
                  <atom elementType="O" id="a2" x3="4.0939" y3="1.3461" z3="0.3546"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.2209"
                        y3="-2.8590"
                        z3="-0.9044"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.6835"
                        y3="3.0505"
                        z3="-0.1800"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.7023"
                        y3="-2.6076"
                        z3="1.2280"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.2295"
                        y3="0.7916"
                        z3="-0.2050"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.4585"
                        y3="1.6409"
                        z3="-0.1088"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.2929"
                        y3="0.2378"
                        z3="-0.0347"/>
                  <atom elementType="C" id="a9" x3="3.1955" y3="0.3407" z3="0.8187"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1916"
                        y3="0.9716"
                        z3="-0.2650"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8461"
                        y3="0.9573"
                        z3="1.1067"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8928"
                        y3="-0.6419"
                        z3="-0.3040"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4925"
                        y3="-2.0200"
                        z3="0.2066"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.7138"
                        y3="-0.4956"
                        z3="-0.1866"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.1004"
                        y3="1.8911"
                        z3="-0.1654"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.0198"
                        y3="-0.7714"
                        z3="-0.1317"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9283"
                        y3="0.4191"
                        z3="-0.0913"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.5776"
                        y3="-2.1560"
                        z3="-0.1101"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.6525"
                        y3="-0.1314"
                        z3="1.6934"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.4289"
                        y3="1.9068"
                        z3="-0.7859"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.2900"
                        y3="0.3186"
                        z3="1.8035"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.8956"
                        y3="1.9620"
                        z3="1.5384"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.7213"
                        y3="-0.7289"
                        z3="-1.0157"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.6178"
                        y3="-1.9995"
                        z3="0.8604"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3214"
                        y3="-2.4638"
                        z3="0.7685"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2154"
                        y3="1.9841"
                        z3="1.0785"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.0180"
                        y3="-1.3166"
                        z3="-0.2256"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.9830"
                        y3="-3.7332"
                        z3="-0.5514"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.8978"
                        y3="-2.8466"
                        z3="-0.6223"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.5391"
                        y3="-2.2454"
                        z3="-0.6229"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.7302"
                        y3="-0.6745"
                        z3="0.0200"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.9151"
                        y3="1.0390"
                        z3="-0.0106"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.3534"
                        y3="-2.0377"
                        z3="1.6722"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 15 N 3 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.12409999999988</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/C10H15N3O5/c11-9-5(3-14)2-13(10(17)12-9)8-1-6(16)7(4-15)18-8/h2,6-8,14-16H,1,3-4,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,5,3,2,4,1/CRV:2.3,5.3,9.3,10.3,12.2,17.1/rA:33OOOO1ONN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s6;s9s10;s1s9;s3s12;s6;s4s6s7;s14;s7s8s16;s5s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s3;s18;s18;s8;s8;s5;/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-32757.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=000169016.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000169016</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="34">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 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">10 12 9 26 13 28 15 18 33 10 14 15 15 17 17 31 32 11 12 19 11 20 21 22 13 23 24 25 16 27 17 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4346 1.4407 1.426 0.9725 1.4185 0.9723 1.2322 1.4177 0.9726 1.4337 1.3754 1.4032 1.3821 1.3091 1.3778 1.0132 1.0147 1.5113 1.5224 1.094 1.5199 1.0965 1.0967 1.0946 1.5232 1.0957 1.0922 1.0953 1.3359 1.0769 1.4981 1.4929 1.0961 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 9 13 18 10 10 14 15 17 17 31 2 2 2 11 11 12 1 1 1 6 6 11 9 9 9 10 10 21 1 1 1 9 9 13 3 3 3 12 12 24 6 6 16 4 4 6 14 14 17 7 7 8 5 5 5 16 16 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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="59">12 26 28 33 14 15 15 17 31 32 32 11 12 19 12 19 19 6 11 20 11 20 20 10 21 22 21 22 22 9 13 23 13 23 23 12 24 25 24 25 25 16 27 27 6 7 7 17 18 18 8 16 16 16 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">109.2871 107.3969 107.1148 107.6547 117.8443 121.1985 120.9572 121.4751 123.2438 120.2915 116.4256 109.6881 109.8973 107.5359 103.0816 113.371 113.2142 109.3213 107.3439 107.094 112.8226 109.9672 110.0947 102.4944 109.6468 114.1577 111.1332 111.5157 107.8722 106.2585 107.9086 106.9427 112.8925 112.3293 110.1588 108.839 109.0628 107.8813 113.2123 109.8564 107.8525 122.5461 119.0446 118.4074 121.8008 120.218 117.9812 115.4611 123.8715 120.6674 118.6071 121.5791 119.8137 109.9956 107.1517 109.8324 110.2345 113.4298 105.9455</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">12 12 12 10 10 10 26 26 26 28 28 28 33 33 33 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 15 15 31 31 32 32 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 1 1 1 6 6 6 20 20 20 1 1 1 9 9 9 23 23 23 6 6 27 27 14 14 18 18 14 14 14 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">10 10 10 12 12 12 9 9 9 13 13 13 18 18 18 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">6 11 20 9 13 23 11 12 19 12 24 25 16 29 30 1 11 20 1 11 20 16 27 16 27 4 7 4 7 4 6 8 16 7 16 7 16 10 21 22 10 21 22 10 21 22 1 13 23 1 13 23 1 13 23 9 21 22 9 21 22 9 21 22 3 24 25 3 24 25 3 24 25 17 18 17 18 7 8 7 8 5 29 30 5 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-131.673 -8.9822 109.2221 -12.7398 108.5982 -132.909 63.658 176.3118 -60.0467 179.0865 -56.9607 59.9309 64.152 -176.0144 -61.3724 32.9056 -86.4531 150.2147 -147.133 93.5083 -29.8239 -179.9972 -0.4928 0.0413 179.5457 -0.0226 179.9739 179.9376 -0.0659 -179.9574 0.046 -179.9811 -0.0023 -177.4302 2.5905 0.2105 -179.7688 83.6327 -158.2538 -37.1044 -33.3835 84.73 -154.1206 -156.1527 -38.0392 83.1102 -87.6651 154.246 28.9468 29.203 -88.8859 145.8149 152.0769 33.988 -91.3113 26.8737 -90.1823 149.4166 147.3706 30.3147 -90.0864 -89.368 153.5761 33.1749 62.4157 -59.0378 -179.6703 179.5347 58.0812 -62.5512 -53.9995 -175.453 63.9145 0.0032 -179.9887 -179.5042 0.5039 -0.0233 179.9553 179.9688 -0.0526 89.9966 -27.9464 -146.5562 -89.9948 152.0622 33.4523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9591 NPrTT= 49251 LenC2= 8663 LenP2D= 28531.</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= 210 RedAO= T EigKep= 1.26D-03 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 27 out of a maximum of 190</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="93">0.00275 0.00344 0.00569 0.00690 0.01016 0.01161 0.01324 0.01496 0.01569 0.01738 0.01997 0.02033 0.02183 0.02267 0.02814 0.03016 0.03254 0.03900 0.04030 0.04382 0.05165 0.05362 0.05582 0.05870 0.06151 0.06316 0.06357 0.06679 0.07110 0.07270 0.07390 0.07682 0.08468 0.08780 0.10586 0.11698 0.12039 0.12463 0.13678 0.14359 0.15667 0.15850 0.16004 0.16084 0.16786 0.16886 0.17432 0.18595 0.20838 0.21794 0.22947 0.23613 0.24382 0.24811 0.25299 0.26288 0.26564 0.27782 0.30065 0.30253 0.30806 0.31428 0.33208 0.34062 0.34103 0.34164 0.34202 0.34223 0.34360 0.34466 0.34531 0.34872 0.36528 0.36712 0.37215 0.39401 0.40840 0.42072 0.43337 0.45057 0.45204 0.45480 0.47387 0.48245 0.50046 0.52645 0.52862 0.55381 0.59707 0.60453 0.61497 0.89956 1.01935</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.92518301D-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">0.00117680 0.00000113 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000100 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 R33 R34 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 A54 A55 A56 A57 A58 A59 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.74182 2.82232 2.77598 1.87175 2.75402 1.89801 2.39194 2.84824 1.87340 2.86913 2.57751 2.75950 2.62131 2.55804 2.60864 1.91937 1.92613 2.93889 2.91073 2.09821 2.94342 2.07953 2.08296 2.08124 2.92252 2.07989 2.10216 2.10099 2.62790 2.07087 2.74524 2.84887 2.08088 2.09171 1.89968 1.90585 1.93623 1.89711 2.09302 2.06813 2.12142 2.11952 2.14024 2.03984 2.09066 1.97562 1.85767 1.92079 1.81180 1.93826 1.95641 1.89387 1.86608 1.89346 1.94890 1.87952 1.97986 1.83042 1.94409 1.96077 1.93083 1.93070 1.86828 1.80661 1.98727 1.83448 1.95005 1.95154 1.92840 1.92106 1.94796 1.92247 1.92398 1.86699 1.87923 2.13025 2.01811 2.13234 2.06057 2.19301 2.02959 2.01445 2.04676 2.21570 2.01784 2.14715 2.11819 1.94927 1.78870 1.89703 1.95313 1.98082 1.88388 -1.77036 0.33417 2.47548 -0.58383 1.53692 -2.63345 0.98321 2.96241 -1.19710 -2.52497 -0.38278 1.70372 1.12172 -3.06791 -1.07693 -0.00104 -2.05345 2.04524 3.10328 1.05087 -1.13363 3.00185 -0.06550 -0.10131 3.11453 0.08009 -3.05535 -3.09940 0.04834 -3.11614 0.01877 3.10327 -0.03566 2.99877 -0.14544 0.02662 -3.11759 1.61542 -2.57855 -0.48262 -0.39137 1.69784 -2.48941 -2.49693 -0.40772 1.68821 -1.50227 2.63534 0.46363 0.58678 -1.55879 2.55269 2.68005 0.53449 -1.63722 0.04805 -2.05000 2.16596 2.11711 0.01905 -2.04817 -2.03840 2.14673 0.07951 0.97925 -1.17698 3.06778 3.01827 0.86205 -1.17638 -1.08032 3.04664 1.00822 0.08114 -2.94874 -3.13955 0.11376 -0.01333 3.13108 3.00395 -0.13483 1.14540 -0.84857 -2.98595 -1.86986 2.41936 0.28197</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">-0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00031 -0.00011 -0.00007 -0.00001 -0.00010 -0.00002 -0.00001 0.00003 -0.00001 -0.00008 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00007 0.00002 0.00005 -0.00005 -0.00002 0.00005 0.00003 -0.00010 -0.00003 0.00000 -0.00001 0.00000 0.00006 -0.00002 -0.00021 0.00022 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00004 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00010 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00003 0.00007 -0.00006 -0.00002 0.00002 -0.00015 0.00013 0.00001 -0.00005 0.00003 -0.00005 -0.00001 0.00005 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00003 -0.00006 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00007 -0.00005 -0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00004 -0.00001 0.00000 -0.00005 -0.00006 0.00000 -0.00002 -0.00003 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">0.00004 -0.00004 0.00005 0.00000 -0.00002 -0.00014 0.00003 -0.00007 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00005 -0.00008 -0.00006 0.00004 0.00013 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00005 -0.00005 0.00008 -0.00002 -0.00004 0.00008 -0.00004 -0.00002 0.00009 0.00006 -0.00002 -0.00004 -0.00009 0.00001 0.00009 0.00000 0.00005 0.00006 -0.00012 -0.00007 0.00002 0.00001 -0.00011 0.00008 -0.00001 0.00001 0.00004 0.00013 0.00005 -0.00012 0.00000 -0.00008 -0.00006 -0.00006 0.00000 -0.00001 0.00011 0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00008 0.00002 0.00007 -0.00004 -0.00015 0.00009 0.00018 -0.00001 -0.00008 -0.00018 -0.00006 -0.00011 0.00001 -0.00004 -0.00002 0.00019 0.00022 0.00026 0.00018 0.00008 0.00008 0.00162 0.00172 0.00159 0.00032 0.00023 0.00036 0.00057 0.00048 0.00061 -0.00033 -0.00004 -0.00058 -0.00029 0.00012 0.00008 0.00037 0.00033 -0.00002 0.00002 0.00032 -0.00014 -0.00012 0.00033 -0.00021 0.00024 0.00003 0.00014 0.00009 -0.00006 0.00005 0.00000 0.00000 0.00011 0.00006 -0.00007 -0.00019 0.00001 0.00004 -0.00008 0.00011 -0.00009 -0.00021 -0.00002 0.00008 0.00002 -0.00004 0.00022 0.00016 0.00010 0.00006 0.00000 -0.00006 0.00010 0.00022 0.00013 0.00015 0.00028 0.00018 0.00000 0.00013 0.00003 0.00044 0.00031 0.00013 0.00000 -0.00008 -0.00056 0.00006 -0.00043 -0.00071 -0.00061 -0.00064 -0.00085 -0.00075 -0.00078</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00003 -0.00020 -0.00005 -0.00003 -0.00005 0.00047 -0.00008 -0.00021 -0.00007 -0.00005 0.00011 -0.00007 0.00003 -0.00001 -0.00011 0.00004 0.00003 0.00004 -0.00012 0.00004 0.00004 0.00001 -0.00004 0.00005 0.00022 0.00003 0.00013 -0.00016 0.00005 0.00008 -0.00001 -0.00026 -0.00006 0.00000 -0.00006 -0.00004 0.00035 0.00006 -0.00018 0.00024 -0.00006 0.00008 -0.00010 -0.00006 -0.00015 -0.00016 -0.00011 -0.00004 0.00017 0.00022 -0.00008 0.00010 -0.00006 -0.00039 -0.00002 0.00016 0.00019 -0.00004 0.00013 0.00012 0.00007 -0.00004 -0.00023 -0.00004 -0.00005 -0.00007 0.00028 -0.00013 -0.00002 0.00040 0.00039 -0.00041 0.00004 -0.00034 -0.00013 0.00002 0.00014 -0.00014 0.00014 -0.00017 0.00003 0.00009 -0.00014 -0.00006 0.00004 -0.00012 0.00008 0.00002 0.00007 0.00019 -0.00036 -0.00007 0.00019 0.00117 0.00117 0.00114 -0.00055 -0.00026 -0.00036 -0.00168 -0.00163 -0.00182 -0.00069 -0.00009 -0.00027 0.00223 0.00185 0.00217 -0.00031 -0.00029 -0.00063 -0.00042 -0.00041 -0.00074 0.00027 -0.00001 0.00038 0.00010 0.00042 0.00067 0.00030 0.00055 -0.00011 -0.00038 0.00053 -0.00069 -0.00266 -0.00147 -0.00053 0.00066 0.00085 0.00098 0.00086 0.00096 0.00109 0.00097 0.00085 0.00098 0.00086 -0.00013 -0.00019 -0.00028 -0.00027 -0.00034 -0.00043 0.00005 -0.00002 -0.00011 -0.00131 -0.00148 -0.00121 -0.00123 -0.00140 -0.00113 -0.00090 -0.00107 -0.00080 0.00082 0.00003 0.00035 0.00093 0.00014 0.00046 0.00095 0.00016 0.00049 -0.00136 -0.00038 -0.00105 -0.00006 0.00155 0.00027 0.00045 -0.00083 -0.00057 -0.00043 -0.00036 0.00054 0.00067 0.00075</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">0.00002 -0.00024 0.00000 -0.00002 -0.00007 0.00033 -0.00005 -0.00028 -0.00009 -0.00004 0.00008 -0.00008 0.00004 -0.00003 -0.00007 0.00002 0.00003 0.00000 -0.00007 0.00003 0.00007 0.00000 -0.00005 0.00005 0.00024 0.00001 0.00010 -0.00011 -0.00003 0.00003 0.00003 -0.00012 -0.00005 -0.00001 -0.00008 -0.00006 0.00039 0.00011 -0.00023 0.00032 -0.00009 0.00004 -0.00003 -0.00010 -0.00018 -0.00007 -0.00005 -0.00006 0.00013 0.00013 -0.00008 0.00019 -0.00006 -0.00034 0.00004 0.00004 0.00012 -0.00002 0.00014 0.00001 0.00015 -0.00005 -0.00021 0.00000 0.00008 -0.00002 0.00016 -0.00013 -0.00009 0.00034 0.00033 -0.00041 0.00002 -0.00022 -0.00010 0.00003 0.00011 -0.00014 0.00014 -0.00019 0.00004 0.00007 -0.00015 -0.00002 -0.00005 -0.00010 0.00015 -0.00002 -0.00008 0.00027 -0.00018 -0.00008 0.00011 0.00099 0.00112 0.00103 -0.00054 -0.00030 -0.00038 -0.00150 -0.00141 -0.00157 -0.00051 -0.00001 -0.00019 0.00385 0.00357 0.00377 0.00001 -0.00006 -0.00027 0.00014 0.00007 -0.00014 -0.00006 -0.00005 -0.00020 -0.00019 0.00054 0.00075 0.00067 0.00088 -0.00013 -0.00036 0.00084 -0.00082 -0.00278 -0.00114 -0.00073 0.00090 0.00088 0.00112 0.00095 0.00090 0.00114 0.00097 0.00085 0.00109 0.00092 -0.00019 -0.00038 -0.00028 -0.00023 -0.00042 -0.00032 -0.00004 -0.00023 -0.00013 -0.00123 -0.00146 -0.00125 -0.00101 -0.00124 -0.00103 -0.00084 -0.00107 -0.00086 0.00092 0.00025 0.00048 0.00108 0.00041 0.00065 0.00096 0.00029 0.00052 -0.00092 -0.00006 -0.00092 -0.00006 0.00147 -0.00029 0.00050 -0.00126 -0.00128 -0.00105 -0.00100 -0.00031 -0.00008 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.74184 2.82208 2.77598 1.87173 2.75395 1.89834 2.39189 2.84795 1.87330 2.86909 2.57759 2.75942 2.62135 2.55802 2.60857 1.91938 1.92616 2.93890 2.91066 2.09823 2.94349 2.07953 2.08291 2.08129 2.92276 2.07990 2.10226 2.10088 2.62787 2.07090 2.74527 2.84874 2.08083 2.09170 1.89960 1.90579 1.93662 1.89722 2.09279 2.06845 2.12133 2.11956 2.14022 2.03974 2.09049 1.97555 1.85762 1.92073 1.81193 1.93838 1.95633 1.89406 1.86602 1.89312 1.94895 1.87956 1.97998 1.83039 1.94423 1.96079 1.93097 1.93065 1.86807 1.80660 1.98735 1.83446 1.95021 1.95140 1.92831 1.92140 1.94829 1.92205 1.92401 1.86677 1.87913 2.13028 2.01822 2.13220 2.06071 2.19283 2.02963 2.01452 2.04661 2.21568 2.01779 2.14705 2.11834 1.94925 1.78862 1.89730 1.95295 1.98075 1.88399 -1.76937 0.33529 2.47651 -0.58437 1.53662 -2.63383 0.98171 2.96100 -1.19866 -2.52548 -0.38279 1.70353 1.12557 -3.06434 -1.07316 -0.00103 -2.05350 2.04497 3.10342 1.05095 -1.13376 3.00179 -0.06555 -0.10151 3.11434 0.08064 -3.05459 -3.09873 0.04922 -3.11628 0.01841 3.10412 -0.03648 2.99599 -0.14658 0.02588 -3.11669 1.61630 -2.57743 -0.48167 -0.39047 1.69898 -2.48844 -2.49609 -0.40663 1.68913 -1.50246 2.63497 0.46336 0.58655 -1.55921 2.55237 2.68001 0.53426 -1.63735 0.04682 -2.05146 2.16471 2.11610 0.01781 -2.04920 -2.03924 2.14566 0.07864 0.98016 -1.17673 3.06826 3.01936 0.86246 -1.17573 -1.07936 3.04693 1.00874 0.08021 -2.94880 -3.14047 0.11370 -0.01186 3.13079 3.00445 -0.13609 1.14412 -0.84962 -2.98695 -1.87017 2.41928 0.28194</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">0.000313 0.000047 0.005045 0.001177</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">-8.050330e-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="34">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 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">10 12 9 26 13 28 15 18 33 10 14 15 15 17 17 31 32 11 12 19 11 20 21 22 13 23 24 25 16 27 17 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4509 1.4935 1.469 0.9905 1.4574 1.0044 1.2658 1.5072 0.9914 1.5183 1.364 1.4603 1.3871 1.3537 1.3804 1.0157 1.0193 1.5552 1.5403 1.1103 1.5576 1.1004 1.1023 1.1013 1.5465 1.1006 1.1124 1.1118 1.3906 1.0959 1.4527 1.5076 1.1012 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">10 9 13 18 10 10 14 15 17 17 31 2 2 2 11 11 12 1 1 1 6 6 11 9 9 9 10 10 21 1 1 1 9 9 13 3 3 3 12 12 24 6 6 16 4 4 6 14 14 17 7 7 8 5 5 5 16 16 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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="59">12 26 28 33 14 15 15 17 31 32 32 11 12 19 12 19 19 6 11 20 11 20 20 10 21 22 21 22 22 9 13 23 13 23 23 12 24 25 24 25 25 16 27 27 6 7 7 17 18 18 8 16 16 16 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">108.8436 109.1971 110.9377 108.6964 119.9213 118.495 121.5481 121.4394 122.6269 116.8743 119.786 113.1947 106.4365 110.053 103.8087 111.0538 112.094 108.511 106.9185 108.4873 111.664 107.6888 113.4374 104.8751 111.388 112.344 110.6282 110.621 107.0446 103.5109 113.8622 105.1081 111.7298 111.8148 110.489 110.0686 111.6096 110.1492 110.2362 106.9707 107.6721 122.0541 115.6292 122.1741 118.0618 125.6505 116.2867 115.4194 117.2704 126.9504 115.6137 123.0226 121.3635 111.6849 102.485 108.6916 111.9061 113.4928 107.9384</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">12 12 12 10 10 10 26 26 26 28 28 28 33 33 33 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 15 15 31 31 32 32 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 1 1 1 6 6 6 20 20 20 1 1 1 9 9 9 23 23 23 6 6 27 27 14 14 18 18 14 14 14 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">10 10 10 12 12 12 9 9 9 13 13 13 18 18 18 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">6 11 20 9 13 23 11 12 19 12 24 25 16 29 30 1 11 20 1 11 20 16 27 16 27 4 7 4 7 4 6 8 16 7 16 7 16 10 21 22 10 21 22 10 21 22 1 13 23 1 13 23 1 13 23 9 21 22 9 21 22 9 21 22 3 24 25 3 24 25 3 24 25 17 18 17 18 7 8 7 8 5 29 30 5 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-101.4344 19.1466 141.8346 -33.4507 88.0591 -150.8853 56.3338 169.7335 -68.5885 -144.67 -21.9316 97.6162 64.2698 -175.7784 -61.7036 -0.0597 -117.6539 117.1835 177.8048 60.2106 -64.952 171.9931 -3.7529 -5.8045 178.4494 4.5891 -175.0585 -177.5828 2.7696 -178.5418 1.0755 177.8044 -2.043 171.8169 -8.3329 1.525 -178.6249 92.5568 -147.74 -27.652 -22.4239 97.2793 -142.6327 -143.0638 -23.3606 96.7274 -86.074 150.9941 26.5643 33.62 -89.3119 146.2583 153.5557 30.6238 -93.806 2.7532 -117.4563 124.1006 121.3012 1.0917 -117.3514 -116.7919 122.9986 4.5555 56.1067 -67.436 175.771 172.9343 49.3917 -67.4014 -61.8978 174.5596 57.7665 4.6488 -168.9502 -179.883 6.518 -0.7636 179.3976 172.1134 -7.7254 65.6263 -48.6196 -171.0826 -107.1352 138.6189</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-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="1.7734"
                                 y3="-0.0952"
                                 z3="-1.0276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.0939" y3="1.3461" z3="0.3546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.2209"
                                 y3="-2.8590"
                                 z3="-0.9044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.6835"
                                 y3="3.0505"
                                 z3="-0.1800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.7023"
                                 y3="-2.6076"
                                 z3="1.2280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.2295"
                                 y3="0.7916"
                                 z3="-0.2050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.4585"
                                 y3="1.6409"
                                 z3="-0.1088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.2929"
                                 y3="0.2378"
                                 z3="-0.0347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="3.1955" y3="0.3407" z3="0.8187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.1916"
                                 y3="0.9716"
                                 z3="-0.2650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.8461"
                                 y3="0.9573"
                                 z3="1.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8928"
                                 y3="-0.6419"
                                 z3="-0.3040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.4925"
                                 y3="-2.0200"
                                 z3="0.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.7138"
                                 y3="-0.4956"
                                 z3="-0.1866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.1004"
                                 y3="1.8911"
                                 z3="-0.1654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.0198"
                                 y3="-0.7714"
                                 z3="-0.1317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.9283"
                                 y3="0.4191"
                                 z3="-0.0913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.5776"
                                 y3="-2.1560"
                                 z3="-0.1101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.6525"
                                 y3="-0.1314"
                                 z3="1.6934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.4289"
                                 y3="1.9068"
                                 z3="-0.7859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.2900"
                                 y3="0.3186"
                                 z3="1.8035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.8956"
                                 y3="1.9620"
                                 z3="1.5384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.7213"
                                 y3="-0.7289"
                                 z3="-1.0157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.6178"
                                 y3="-1.9995"
                                 z3="0.8604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.3214"
                                 y3="-2.4638"
                                 z3="0.7685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.2154"
                                 y3="1.9841"
                                 z3="1.0785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.0180"
                                 y3="-1.3166"
                                 z3="-0.2256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.9830"
                                 y3="-3.7332"
                                 z3="-0.5514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.8978"
                                 y3="-2.8466"
                                 z3="-0.6223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.5391"
                                 y3="-2.2454"
                                 z3="-0.6229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.7302"
                                 y3="-0.6745"
                                 z3="0.0200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.9151"
                                 y3="1.0390"
                                 z3="-0.0106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.3534"
                                 y3="-2.0377"
                                 z3="1.6722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 3 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.12409999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N3O5/c11-9-5(3-14)2-13(10(17)12-9)8-1-6(16)7(4-15)18-8/h2,6-8,14-16H,1,3-4,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,5,3,2,4,1/CRV:2.3,5.3,9.3,10.3,12.2,17.1/rA:33OOOO1ONN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s6;s9s10;s1s9;s3s12;s6;s4s6s7;s14;s7s8s16;s5s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s3;s18;s18;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.061461 0.000000 2.802503 4.772429 0.000000 4.080467 5.100424 6.624386 0.000000 5.606405 7.910936 5.371055 6.170260 0.000000 2.339806 4.394589 4.452022 2.304207 4.441035 0.000000 4.665535 6.575378 6.540555 2.267745 4.460518 2.387259 0.000000 6.156032 8.468666 7.264719 4.578227 3.495815 4.104499 2.310672 0.000000 2.370907 1.425952 3.762579 4.836017 6.606364 3.603040 5.875244 7.537574 0.000000 1.434612 2.991237 4.017684 2.800902 5.495651 1.433710 3.714242 5.538162 2.363907 0.000000 2.380815 2.401963 4.330028 3.526466 5.780239 2.460920 4.524857 6.285523 1.511297 1.519913 0.000000 1.440671 2.414237 2.393212 5.141898 6.125042 3.437074 5.821142 7.244355 1.522362 2.344991 2.375520 0.000000 2.396917 3.730552 1.418453 5.995532 5.326770 3.934945 6.165555 7.155246 2.538066 3.296122 3.176842 1.523191 0.000000 2.655893 5.176750 3.835800 3.546236 3.227347 1.375416 2.759468 3.656625 4.122214 2.406111 3.215063 3.611475 3.571941 0.000000 3.598264 5.248636 5.842996 1.232164 4.974530 1.403188 1.382114 3.597574 4.671932 2.471571 3.342467 4.730850 5.323910 2.417901 0.000000 3.955787 6.488268 4.789434 4.049068 2.384580 2.377712 2.451973 2.488951 5.416584 3.656352 4.412167 4.917326 4.694071 1.335933 2.816973 0.000000 4.821529 7.097144 6.158030 3.459951 3.309462 2.726757 1.309127 1.377754 6.191540 4.160409 4.951743 5.920825 5.951725 2.397867 2.348083 1.498097 0.000000 4.901010 7.549143 4.914339 5.540771 1.417746 3.769738 3.798768 2.945881 6.358055 4.900280 5.544579 5.679381 5.081802 2.497305 4.308619 1.492891 2.598939 0.000000 3.306988 2.042113 4.029621 5.695174 6.836055 4.418798 6.613115 8.139534 1.093996 3.332862 2.189193 2.197126 2.668892 4.767769 5.489599 5.992961 6.840697 6.794539 0.000000 2.045752 2.952516 4.832614 2.477377 6.442237 2.081203 3.954876 6.007400 2.854520 1.096470 2.158134 2.978440 4.187608 3.274424 2.604347 4.415231 4.656277 5.745876 3.904559 0.000000 2.901729 3.319175 4.277434 3.910531 4.983202 2.562554 4.410966 5.878289 2.145052 2.171355 1.096684 2.816573 3.076548 2.939155 3.473231 3.985960 4.625410 4.974318 2.407494 3.040833 0.000000 3.291103 2.571622 5.414345 3.284736 6.489860 2.987529 4.666322 6.614003 2.199164 2.174571 1.094640 3.342026 4.241026 3.977988 3.447314 5.058761 5.320383 6.299603 2.737343 2.371334 1.771382 0.000000 2.048422 2.514394 2.607856 5.863832 7.058778 4.310218 6.680445 8.131683 2.187586 3.139209 3.296093 1.095672 2.161228 4.517958 5.553035 5.808915 6.810991 6.521723 2.775061 3.500689 3.867346 4.134918 0.000000 2.686096 4.192844 2.053531 5.646319 4.378148 3.512525 5.550503 6.383031 2.822660 3.205559 2.975811 2.196481 1.092234 2.965516 4.855682 3.965429 5.236639 4.309030 2.885081 4.243250 2.523981 4.028690 3.091745 0.000000 3.351499 3.909400 2.041048 6.880871 6.042912 4.914695 7.143211 8.119196 2.807773 4.172067 3.740964 2.157145 1.095338 4.590083 6.276117 5.674768 6.936074 5.972008 2.530841 5.009976 3.597160 4.713105 2.520549 1.768127 0.000000 3.836992 0.972542 5.600495 5.169164 8.304254 4.777715 6.787371 8.756709 1.951526 3.460277 2.582382 3.249070 4.445381 5.660954 5.460189 6.923517 7.406086 8.043510 2.273829 3.353587 3.443469 2.365051 3.462684 4.760689 4.547433 0.000000 2.311739 4.932983 2.802221 4.417752 3.314378 2.118883 3.836208 4.552732 3.763481 2.588541 3.228082 2.989000 2.642760 1.076894 3.385935 2.076840 3.391244 2.696198 4.308112 3.577396 2.915817 4.186022 3.866783 2.078843 3.668228 5.524217 0.000000 3.675016 5.574587 0.972333 7.298407 5.136660 5.048660 6.985969 7.444645 4.465870 4.779486 4.976829 3.231885 1.941445 4.229405 6.425660 4.997081 6.447802 4.845759 4.560627 5.672003 4.737392 6.067141 3.501868 2.265451 2.268221 6.350410 3.154378 0.000000 4.605668 7.377909 4.128368 6.037047 2.031736 4.024160 4.551453 3.949089 6.178759 4.924501 5.610337 5.283168 4.543685 2.668125 4.826013 2.135890 3.465355 1.096086 6.598531 5.804180 5.105396 6.494701 6.017782 3.908378 5.414878 7.974936 2.455997 3.981419 0.000000 5.745415 8.492177 5.799426 6.033007 2.063311 4.511259 4.066365 2.660916 7.356695 5.732077 6.499937 6.636433 6.092542 3.351787 4.823608 2.173068 2.784822 1.093361 7.845594 6.476755 5.981782 7.204818 7.427481 5.371616 7.003581 8.995316 3.663149 5.719462 1.747944 0.000000 6.612856 9.058671 7.344682 5.503763 3.050986 4.738816 3.246273 1.013171 8.030272 6.152933 6.862318 7.629952 7.349325 4.025687 4.448834 2.716371 2.110733 2.616382 8.565330 6.726596 6.356880 7.290946 8.514898 6.539037 8.281915 9.392142 4.762084 7.399270 3.626714 2.073588 0.000000 6.859791 9.021627 8.180207 4.688418 4.441656 4.696152 2.531168 1.014709 8.182738 6.112368 6.853383 7.992172 8.017306 4.476259 3.911774 3.416866 2.082826 3.960029 8.813468 6.449845 6.504860 7.045351 8.872604 7.257404 8.984238 9.243667 5.438443 8.405364 4.957435 3.613249 1.723719 0.000000 6.111162 8.285436 6.195662 6.037283 0.972641 4.613845 4.183886 2.995675 7.019497 5.784951 6.026991 6.698406 6.026844 3.577806 4.887561 2.576055 3.053933 1.947422 7.260652 6.668713 5.208700 6.600568 7.680439 5.037192 6.749162 8.591513 3.904680 6.024640 2.835105 2.311949 2.546303 3.838855 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6239340 0.2941755 0.2171659</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-14.05671 -14.03260 -13.97987 -10.01053 -9.99844 -9.99070 -9.97209 -9.96313 -9.96236 -9.95839 -9.95690 -9.92057 -9.91553 -0.99854 -0.97266 -0.96516 -0.96352 -0.95643 -0.90222 -0.88237 -0.81671 -0.74942 -0.73863 -0.71266 -0.64994 -0.63790 -0.61109 -0.59578 -0.56827 -0.54905 -0.53402 -0.50206 -0.49504 -0.49166 -0.47649 -0.47104 -0.46447 -0.46164 -0.43437 -0.42233 -0.41995 -0.40865 -0.39825 -0.39332 -0.38268 -0.37664 -0.35435 -0.34903 -0.34141 -0.33732 -0.30974 -0.30540 -0.29845 -0.29462 -0.28238 -0.24512 -0.23805 -0.23226 -0.22588 -0.21852 -0.21020 -0.20167 -0.19703</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.06357 -0.02854 0.01645 0.02147 0.02942 0.06078 0.06814 0.07216 0.08048 0.09183 0.09433 0.09835 0.10477 0.11023 0.11611 0.12708 0.13306 0.14150 0.14663 0.14900 0.15615 0.16834 0.17904 0.18980 0.19233 0.20215 0.20762 0.20974 0.22543 0.22718 0.24219 0.24855 0.25544 0.25988 0.27022 0.29243 0.29361 0.31085 0.32028 0.32375 0.33229 0.33778 0.34386 0.34916 0.36211 0.36446 0.37784 0.38035 0.38397 0.39369 0.39798 0.40620 0.41472 0.43068 0.43595 0.44069 0.44888 0.46323 0.47352 0.48810 0.49501 0.51362 0.52784 0.53239 0.54318 0.55317 0.57435 0.59252 0.60444 0.61757 0.63196 0.63641 0.64355 0.68382 0.69370 0.70130 0.72252 0.75070 0.77500 0.78608 0.78961 0.80522 0.81390 0.82923 0.84098 0.84705 0.86284 0.87268 0.88495 0.89779 0.90913 0.92321 0.93562 0.96251 0.97565 0.98390 0.99536 1.00678 1.02344 1.03725 1.04857 1.06435 1.07453 1.08896 1.09171 1.10722 1.14247 1.16281 1.16712 1.20001 1.20880 1.24110 1.26600 1.29782 1.33226 1.35048 1.46030 1.48815 1.54847 1.66715 1.70853 1.73806 1.77038 1.83271 22.32828 22.43318 22.45071 22.51767 22.55326 22.56692 22.58550 22.61188 22.65506 22.78071 31.45735 31.49943 31.56456 41.47581 41.48639 41.52620 41.57510 41.58537</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string"
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                               id="mol.l202.orient"
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                           <atom elementType="N"
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                                 y3="-0.018281"
                                 z3="0.567015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.139734"
                                 y3="0.337449"
                                 z3="0.848867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.288735"
                                 y3="1.115271"
                                 z3="-0.585435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.009352"
                                 y3="1.402289"
                                 z3="0.765277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.655641"
                                 y3="-0.786775"
                                 z3="-0.086155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.788559"
                                 y3="-1.823321"
                                 z3="0.665839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.683655"
                                 y3="-0.407632"
                                 z3="-0.733527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.026737"
                                 y3="1.831865"
                                 z3="0.238021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.982323"
                                 y3="-0.792772"
                                 z3="-0.41893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.799474"
                                 y3="0.228063"
                                 z3="0.213963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.342822"
                                 y3="-2.241653"
                                 z3="-0.627508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.277306"
                                 y3="-0.017185"
                                 z3="1.891999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.362825"
                                 y3="1.94388"
                                 z3="-1.305774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.305627"
                                 y3="1.308517"
                                 z3="1.608449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.401261"
                                 y3="2.431356"
                                 z3="0.784803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.494559"
                                 y3="-1.283961"
                                 z3="-0.596462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.001083"
                                 y3="-1.30823"
                                 z3="1.259159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.458618"
                                 y3="-2.350111"
                                 z3="1.379708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.687884"
                                 y3="1.638756"
                                 z3="0.773528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.026713"
                                 y3="-1.089197"
                                 z3="-1.214935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.292155"
                                 y3="-3.051012"
                                 z3="0.008274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.035303"
                                 y3="-2.602558"
                                 z3="-1.621347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.423647"
                                 y3="-2.448908"
                                 z3="-0.508954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.601363"
                                 y3="-0.865392"
                                 z3="0.295676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.627774"
                                 y3="0.753266"
                                 z3="0.987277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.837029"
                                 y3="-2.942954"
                                 z3="1.23389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 3 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.12409999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N3O5/c11-9-5(3-14)2-13(10(17)12-9)8-1-6(16)7(4-15)18-8/h2,6-8,14-16H,1,3-4,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,5,3,2,4,1/CRV:2.3,5.3,9.3,10.3,12.2,17.1/rA:33OOOO1ONN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s6;s9s10;s1s9;s3s12;s6;s4s6s7;s14;s7s8s16;s5s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s3;s18;s18;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.020963 0.000000 2.946328 4.842518 0.000000 4.210603 5.378433 6.033216 0.000000 4.891700 7.180310 2.870615 6.198608 0.000000 2.410202 4.655537 3.850161 2.339557 4.249519 0.000000 4.823228 6.794641 5.588519 2.360716 4.682531 2.418807 0.000000 6.278241 8.575067 6.054960 4.673908 4.037007 4.123529 2.313787 0.000000 2.382848 1.468983 3.828406 4.503974 5.886111 3.576442 5.605890 7.264986 0.000000 1.450909 3.269549 3.901716 2.790249 5.209032 1.518278 3.803671 5.636566 2.467474 0.000000 2.417965 2.525098 4.377092 2.970202 5.808454 2.545052 4.357659 6.286237 1.555196 1.557592 0.000000 1.493510 2.410572 2.462206 4.935252 4.857694 3.272818 5.512177 6.841453 1.540290 2.394890 2.436109 0.000000 2.547762 3.739381 1.457362 5.305630 3.630894 3.454739 5.282804 6.170369 2.555015 3.232776 3.234687 1.546530 0.000000 2.666321 5.348209 3.067012 3.586405 3.059322 1.363957 2.790007 3.686478 4.204453 2.496294 3.574145 3.422534 3.173995 0.000000 3.771943 5.542373 5.147586 1.265761 5.008367 1.460262 1.387138 3.611694 4.468321 2.559882 3.111329 4.530152 4.633498 2.465148 0.000000 4.044553 6.639060 3.763017 4.131943 2.494718 2.409879 2.467008 2.470516 5.396312 3.790537 4.706815 4.649891 4.056884 1.390627 2.869398 0.000000 4.928194 7.243331 5.035902 3.575050 3.591349 2.744336 1.353658 1.380432 5.974049 4.259064 4.980719 5.556820 5.046030 2.403859 2.390681 1.452719 0.000000 4.824615 7.477185 3.613368 5.626415 1.507222 3.747279 3.877862 3.081710 6.236175 4.945596 5.844620 5.233963 4.349260 2.475422 4.367467 1.507555 2.648792 0.000000 3.341269 2.123503 4.069853 5.011662 5.987445 4.223884 5.974730 7.506235 1.110323 3.372618 2.211813 2.211748 2.642340 4.768128 4.967838 5.797036 6.308979 6.548436 0.000000 2.080548 3.636821 4.830431 2.787129 6.091572 2.128721 4.146564 6.109079 3.221879 1.100441 2.236195 3.258117 4.273209 3.169409 2.847079 4.412004 4.751670 5.631213 4.211504 0.000000 3.149542 3.413254 4.497854 2.691000 5.462819 2.535073 3.813590 5.673226 2.209952 2.202444 1.102253 3.014046 3.306077 3.519554 2.755338 4.397305 4.468090 5.560071 2.392782 2.983229 0.000000 3.193705 2.634236 5.443395 2.969577 6.865756 3.266474 4.846085 6.961214 2.221237 2.201670 1.101342 3.343598 4.300214 4.458911 3.522717 5.573131 5.676972 6.807200 2.826427 2.384638 1.771885 0.000000 2.073365 2.459027 2.742477 5.932209 5.472804 4.239959 6.543515 7.797504 2.200874 3.259156 3.357992 1.100631 2.189691 4.271324 5.553993 5.501729 6.523638 5.915501 2.800778 3.932730 4.046479 4.111785 0.000000 2.879163 4.133104 2.134357 4.587921 3.305051 2.931254 4.410148 5.317616 2.729548 3.059188 2.933844 2.195302 1.112415 2.760474 3.874916 3.461559 4.230468 3.951264 2.692300 4.157639 2.657464 4.021197 3.108270 0.000000 3.466985 3.870683 2.115719 6.143416 4.248820 4.481876 6.195337 7.018446 2.822887 4.152022 3.828820 2.152113 1.111798 4.255921 5.562380 5.038091 5.971053 5.205239 2.524922 5.181789 3.842820 4.818675 2.472872 1.795677 0.000000 3.775530 0.990485 5.713327 5.366809 7.894175 5.075468 7.034969 8.955996 2.023819 3.697977 2.688963 3.279065 4.517041 5.942420 5.742905 7.199024 7.639614 8.151767 2.445986 3.933525 3.499402 2.420122 3.441391 4.744794 4.609570 0.000000 2.161824 5.021000 2.263807 4.425177 3.014303 2.086707 3.883680 4.630700 3.998187 2.616992 3.749613 2.876955 2.679618 1.095859 3.428329 2.181220 3.429906 2.699616 4.622619 3.315570 3.918693 4.693797 3.527945 2.668054 3.773094 5.755192 0.000000 3.607494 5.658986 1.004384 6.080427 1.890198 3.911742 5.253246 5.375682 4.505216 4.324763 4.832567 3.274408 2.044222 2.913749 5.063076 3.233481 4.511409 2.828849 4.654423 5.274657 4.753228 5.925174 3.707231 2.259331 2.658130 6.473173 2.327105 0.000000 4.730753 7.550827 3.520244 6.142064 2.049840 4.076911 4.600773 3.971925 6.444114 5.093583 6.172034 5.259167 4.523312 2.726331 4.913101 2.173463 3.459008 1.101153 6.873977 5.684801 6.073705 7.128321 5.776543 4.380894 5.409749 8.302133 2.589853 2.876427 0.000000 5.895693 8.532047 4.654777 6.224023 2.136870 4.597763 4.188139 2.745577 7.258474 5.908956 6.780329 6.316581 5.379460 3.424149 4.962677 2.197340 2.842248 1.106884 7.522009 6.545367 6.400599 7.708459 7.016148 4.899551 6.178823 9.173369 3.775210 3.799637 1.785645 0.000000 6.735434 9.175371 6.147300 5.604732 3.791267 4.772550 3.256546 1.015686 7.853498 6.276355 7.004602 7.267468 6.471921 4.076425 4.478445 2.715751 2.109295 2.801315 8.083386 6.784408 6.429757 7.755291 8.155676 5.701912 7.295399 9.632716 4.873512 5.367127 3.643815 2.131189 0.000000 6.942749 9.073681 6.940209 4.698691 5.001027 4.649265 2.446431 1.019263 7.779862 6.132663 6.672478 7.521445 6.921811 4.457009 3.833045 3.371359 2.053421 4.098545 7.993899 6.524027 5.991612 7.229407 8.522372 6.000643 7.746090 9.360090 5.468881 6.295767 4.978693 3.733972 1.760415 0.000000 5.313513 7.354582 3.409328 6.092796 0.991358 4.408792 4.500570 3.764260 5.973062 5.435948 5.821974 5.155164 3.836815 3.410112 4.944413 2.715917 3.467261 2.052426 5.928715 6.369467 5.300149 6.859154 5.876077 3.275338 4.338815 7.986144 3.592589 2.459113 2.882283 2.408099 3.583022 4.638008 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6238761 0.3336368 0.2363267</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= 205 206 206 206 206 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9591 NPrTT= 49251 LenC2= 8772 LenP2D= 28986.</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= 210 RedAO= T EigKep= 1.46D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33.</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">-928.856850394133</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.246197331615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.610653062518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.833331292348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.587133960733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.183809479455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.350478187107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.190514583244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006705103789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.248278116374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057763533130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.249658486083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001380369709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.249886748808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228262725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.249941656157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054907349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.250024266527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082610370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.250022507863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001758664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.250025049613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002541750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.250025032623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.250025066958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.250025070230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.250025070543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.250025070563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.250025070573</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">-929.250025071</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.266101931141e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.037712922715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.751164087582e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   939524096 MDV=   693937571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937571 LenY=   693893030</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=  22155 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">-4.02243984e-01 -2.10004408e+00 1.79400585e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006844028 -0.001491851 -0.019785022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018902616 0.006930605 -0.025618766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005052465 -0.004172196 -0.030024488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029587970 0.042752404 0.000528784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002453242 -0.027816893 0.028682259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009208020 -0.025154945 -0.002480168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008963341 0.014204050 0.000415941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006375544 -0.004073288 0.003256399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003606885 -0.005782570 0.012495788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012059642 0.025957269 -0.005483361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006615188 -0.002250519 0.015297352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006504158 -0.014798399 0.001056417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016473341 0.000966707 0.014313947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019775610 -0.000600701 0.000321573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024064801 -0.002168456 -0.001455572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059817374 0.017603133 -0.008105803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005213920 -0.034858044 -0.000625693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013076771 0.004760824 -0.020959758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001181243 -0.010749474 0.008518194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006271433 0.007298485 -0.000273864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006041052 -0.002712338 0.002814729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001010836 0.003932697 0.001850767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006167175 -0.001327041 -0.000377320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007569186 0.008595365 0.011489848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010617071 0.001785201 0.010697254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004643535 0.013156759 0.007930922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011097213 -0.002090283 -0.004613103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004045815 -0.016940845 -0.000815676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003942684 -0.004085002 0.000636952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008728143 0.002932181 -0.009909183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001441649 -0.003774351 -0.002782894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002737648 0.006789868 -0.000469037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008534330 0.007181647 0.013472578</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059817374</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013818677</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289930400860</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289957505190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027104330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289956947524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000557666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289957916773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000969249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289957931492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289957962249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289957962736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289957962782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289957962845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-929.289957963</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.251449438280e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.068906622312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.767768214964e+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=250283386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153436 IEndB=      153436 NGot=   939524096 MDV=   693937571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937571 LenY=   693893030</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-18.799499 -18.782968 -18.770294 -18.750593 -18.727773 -14.064008 -14.036617 -13.991684 -10.020331 -10.008036 -10.003353 -9.982937 -9.972274 -9.964688 -9.961092 -9.956134 -9.931963 -9.918570 -0.979210 -0.957064 -0.955270 -0.936490 -0.918860 -0.898501 -0.874372 -0.811338 -0.746874 -0.726746 -0.702515 -0.649750 -0.629880 -0.606382 -0.591221 -0.560950 -0.540853 -0.525096 -0.495978 -0.486364 -0.484179 -0.473771 -0.462818 -0.456515 -0.445047 -0.425583 -0.419648 -0.415986 -0.400438 -0.395343 -0.387586 -0.371831 -0.367140 -0.352685 -0.346950 -0.337871 -0.334185 -0.328387 -0.307402 -0.295511 -0.285857 -0.278523 -0.259370 -0.242495 -0.233048 -0.224455 -0.219458 -0.215994 -0.207354 -0.204371 -0.075787 -0.045704 0.009414 0.027941 0.032793 0.043171 0.052212 0.054280 0.075536 0.089095 0.089767 0.098570 0.101003 0.103218 0.111000 0.119994 0.126500 0.132055 0.138871 0.146114 0.150639 0.164958 0.171103 0.179985 0.186217 0.192835 0.202526 0.216028 0.223522 0.228234 0.231918 0.240626 0.249190 0.255054 0.270721 0.272055 0.275443 0.287995 0.293892 0.308652 0.311002 0.315652 0.338094 0.342885 0.347546 0.350569 0.359025 0.367119 0.374291 0.386327 0.389650 0.393943 0.399458 0.417266 0.419534 0.430990 0.433275 0.445251 0.454527 0.466260 0.476667 0.499377 0.511550 0.526964 0.538311 0.547701 0.552553 0.584446 0.591448 0.618188 0.628042 0.649384 0.667612 0.682224 0.685090 0.698365 0.722267 0.762626 0.774331 0.793294 0.801949 0.806173 0.819549 0.833689 0.847310 0.847500 0.866933 0.885938 0.893559 0.904874 0.929214 0.934965 0.955541 0.966801 0.972768 0.982177 1.012812 1.017198 1.027163 1.044312 1.052478 1.068541 1.078027 1.094963 1.102848 1.123362 1.134105 1.136178 1.161209 1.197413 1.209309 1.220161 1.272539 1.273726 1.324736 1.345859 1.456052 1.484421 1.537054 1.596273 1.697945 1.715526 1.752290 1.794511 22.316876 22.427044 22.433336 22.515790 22.552268 22.562991 22.577147 22.610307 22.643595 22.718269 31.450449 31.493836 31.553814 41.432209 41.506663 41.533614 41.543970 41.576378</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">29.119426 29.116946 29.118009 29.118496 29.117330 22.043853 22.045837 22.045231 15.958562 15.957309 15.960277 15.959416 15.959733 15.952993 15.957886 15.959341 15.953633 15.955606 2.195630 2.456243 2.405307 2.574767 2.557027 2.108601 2.140835 2.061945 1.755329 1.722129 1.653702 1.736837 1.759410 1.671966 1.703735 1.630684 1.467529 1.525175 1.397127 1.603734 1.594987 1.432727 1.509561 1.561206 1.569233 1.366101 1.359365 1.360168 1.508005 1.505191 1.402933 1.577130 1.460156 1.798432 2.045197 1.422105 1.511680 1.979181 1.739493 1.906471 2.154827 2.141786 2.298548 2.254173 2.225719 1.856242 2.057666 2.215946 2.337652 1.992996 1.767118 2.010028 1.576438 1.578721 1.508325 2.021376 1.801623 1.931250 1.892561 1.561240 1.336328 1.794407 1.372811 1.907156 1.968380 1.678007 1.893783 1.395521 1.461773 1.479487 1.577105 1.856007 1.715413 2.159322 1.851238 1.873412 1.945574 1.661498 1.174559 1.857031 1.787270 1.752379 1.549567 1.793538 1.359945 1.691370 2.020315 1.829543 1.687554 1.880570 1.448814 1.823463 1.831105 2.058580 2.445002 1.668561 1.673548 2.031211 2.139757 2.118208 2.018531 2.307483 2.134654 2.345502 2.577607 1.761327 1.786434 1.929117 2.344725 2.145002 1.771634 2.035912 2.323195 2.238044 2.321005 3.432573 2.233746 2.348171 1.916721 2.311315 2.192974 2.486793 2.431990 2.245931 2.364644 2.246480 2.490772 2.696382 2.453597 2.813465 2.809798 2.652701 2.934855 2.800779 2.966329 2.958270 2.781324 2.979979 2.966707 2.943683 2.839598 2.846531 2.831720 2.965127 2.735678 2.883556 2.971800 2.939213 2.905676 2.663061 2.723400 2.938504 2.902046 2.688514 2.815066 2.818190 2.671005 2.981655 2.904226 2.882375 2.759839 3.009976 2.876866 3.173938 3.063329 3.586896 3.456605 3.849553 3.926197 4.568462 4.852243 5.066333 4.983666 5.206653 57.406468 57.399161 57.413795 57.403734 57.397191 57.399722 57.395015 57.391887 57.374635 57.396576 80.070882 80.074413 80.071466 105.852324 105.849513 105.846618 105.842836 105.843983</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.251449438280D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7236.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  8 07:37:52 2017</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.236377 -0.408794 -0.414396 -0.230912 -0.401682 -0.152657 -0.015787 -0.636591 -0.170774 -0.039791 -0.588962 -0.045006 -0.412403 -0.175836 0.001354 0.203929 0.069461 -0.521413 0.232081 0.299625 0.239504 0.289018 0.286175 0.203664 0.210348 0.345607 0.300159 0.348962 0.238078 0.190105 0.315652 0.339498 0.338160</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="63">-14.06401 -14.03662 -13.99168 -10.02033 -10.00804 -10.00335 -9.98294 -9.97227 -9.96469 -9.96109 -9.95613 -9.93196 -9.91857 -0.97921 -0.95706 -0.95527 -0.93649 -0.91886 -0.89850 -0.87437 -0.81134 -0.74687 -0.72675 -0.70252 -0.64975 -0.62988 -0.60638 -0.59122 -0.56095 -0.54085 -0.52510 -0.49598 -0.48636 -0.48418 -0.47377 -0.46282 -0.45651 -0.44505 -0.42558 -0.41965 -0.41599 -0.40044 -0.39534 -0.38759 -0.37183 -0.36714 -0.35268 -0.34695 -0.33787 -0.33418 -0.32839 -0.30740 -0.29551 -0.28586 -0.27852 -0.25937 -0.24250 -0.23305 -0.22445 -0.21946 -0.21599 -0.20735 -0.20437</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.07579 -0.04570 0.00941 0.02794 0.03279 0.04317 0.05221 0.05428 0.07554 0.08910 0.08977 0.09857 0.10100 0.10322 0.11100 0.11999 0.12650 0.13206 0.13887 0.14611 0.15064 0.16496 0.17110 0.17998 0.18622 0.19283 0.20253 0.21603 0.22352 0.22823 0.23192 0.24063 0.24919 0.25505 0.27072 0.27206 0.27544 0.28799 0.29389 0.30865 0.31100 0.31565 0.33809 0.34289 0.34755 0.35057 0.35903 0.36712 0.37429 0.38633 0.38965 0.39394 0.39946 0.41727 0.41953 0.43099 0.43327 0.44525 0.45453 0.46626 0.47667 0.49938 0.51155 0.52696 0.53831 0.54770 0.55255 0.58445 0.59145 0.61819 0.62804 0.64938 0.66761 0.68222 0.68509 0.69837 0.72227 0.76263 0.77433 0.79329 0.80195 0.80617 0.81955 0.83369 0.84731 0.84750 0.86693 0.88594 0.89356 0.90487 0.92921 0.93496 0.95554 0.96680 0.97277 0.98218 1.01281 1.01720 1.02716 1.04431 1.05248 1.06854 1.07803 1.09496 1.10285 1.12336 1.13410 1.13618 1.16121 1.19741 1.20931 1.22016 1.27254 1.27373 1.32474 1.34586 1.45605 1.48442 1.53705 1.59627 1.69794 1.71553 1.75229 1.79451 22.31688 22.42704 22.43334 22.51579 22.55227 22.56299 22.57715 22.61031 22.64359 22.71827 31.45045 31.49384 31.55381 41.43221 41.50666 41.53361 41.54397 41.57638</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     </module>
                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.257167 -0.430392 -0.479187 -0.254839 -0.471121 -0.214207 -0.051851 -0.628665 -0.117955 -0.014586 -0.538128 -0.054153 -0.372011 -0.191591 0.022209 0.180964 0.083926 -0.460100 0.208409 0.284696 0.249398 0.270486 0.286912 0.194279 0.214988 0.336992 0.356404 0.392866 0.255089 0.192545 0.308905 0.344233 0.352654</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.29264236e+00 -1.21708959e+00 1.23944570e+00</array>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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            </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">-929.289958</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.424E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.338E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.6306082,-14.7714632,1.140855,15.724829,7.3172869,-5.2856366</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15N3O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2926424 -1.2170896 1.2394457</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="1.92408026"
                        y3="-0.05442282"
                        z3="-1.16274646">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002599 -0.000036438 -0.000004844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011156 -0.000001060 0.000024627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000270261 0.000098579 -0.000006452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000097040 -0.000084379 0.000000569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000046527 0.000064764 -0.000063769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000035711 0.000118929 -0.000005167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014611 -0.000013386 -0.000049021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000092983 0.000026955 -0.000016408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004483 -0.000005705 -0.000044826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000080039 -0.000021071 0.000039525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020063 -0.000015240 0.000016547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000045904 0.000091297 0.000071987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000038691 -0.000083346 -0.000098980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000054315 -0.000021889 0.000009448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000070233 0.000062607 -0.000054166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000090401 -0.000038990 -0.000117812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000048612 -0.000049774 0.000211742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000037912 -0.000025483 0.000072264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006642 -0.000022474 0.000002279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011536 -0.000027236 -0.000024731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006475 0.000026376 -0.000004889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009845 0.000025421 0.000008384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000019706 0.000012800 -0.000007958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011390 0.000031077 0.000047584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000022133 0.000030253 -0.000032948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000020883 0.000010323 -0.000024536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000026949 -0.000051049 0.000000372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000279099 -0.000115487 0.000074361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000036243 0.000019488 0.000030236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003756 0.000009828 -0.000001086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000017306 -0.000001057 -0.000040846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000018528 -0.000007033 -0.000000903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000016085 -0.000007601 -0.000010581</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.41998183"
                        y3="0.80873704"
                        z3="0.30410413"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.21404447"
                        y3="-2.77359617"
                        z3="-0.27799077"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.50710212"
                        y3="2.95691803"
                        z3="0.49567424"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.57292933"
                        y3="-3.14624158"
                        z3="0.30023228"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.18484533"
                        y3="0.81195897"
                        z3="-0.3811529"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.33969611"
                        y3="1.4687767"
                        z3="0.49966336"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.11106106"
                        y3="-0.01828122"
                        z3="0.56701518"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.13973446"
                        y3="0.3374494"
                        z3="0.84886671"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28873464"
                        y3="1.11527121"
                        z3="-0.58543546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.00935187"
                        y3="1.40228874"
                        z3="0.76527666"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.65564143"
                        y3="-0.78677539"
                        z3="-0.08615525"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.78855943"
                        y3="-1.8233213"
                        z3="0.66583923"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.68365474"
                        y3="-0.40763164"
                        z3="-0.73352733"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.02673693"
                        y3="1.83186472"
                        z3="0.23802072"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.98232311"
                        y3="-0.7927719"
                        z3="-0.41892971"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.79947405"
                        y3="0.22806299"
                        z3="0.21396253"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.34282235"
                        y3="-2.24165302"
                        z3="-0.62750756"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.27730644"
                        y3="-0.01718509"
                        z3="1.89199872"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.36282538"
                        y3="1.94388033"
                        z3="-1.30577422"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.30562717"
                        y3="1.3085165"
                        z3="1.60844908"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.40126143"
                        y3="2.43135641"
                        z3="0.78480339"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.49455863"
                        y3="-1.28396075"
                        z3="-0.59646212"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.00108264"
                        y3="-1.30823036"
                        z3="1.25915859"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.45861825"
                        y3="-2.35011053"
                        z3="1.3797078"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.68788447"
                        y3="1.63875554"
                        z3="0.77352795"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.02671313"
                        y3="-1.0891972"
                        z3="-1.2149354"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.29215516"
                        y3="-3.0510116"
                        z3="0.00827376"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.03530252"
                        y3="-2.60255843"
                        z3="-1.62134657"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.42364712"
                        y3="-2.44890763"
                        z3="-0.50895379"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.60136273"
                        y3="-0.86539182"
                        z3="0.29567584"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.62777439"
                        y3="0.75326575"
                        z3="0.98727734"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.83702921"
                        y3="-2.94295389"
                        z3="1.23389002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.12409999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15N3O5/c11-9-5(3-14)2-13(10(17)12-9)8-1-6(16)7(4-15)18-8/h2,6-8,14-16H,1,3-4,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,5,3,2,4,1/CRV:2.3,5.3,9.3,10.3,12.2,17.1/rA:33OOOO1ONN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s6;s9s10;s1s9;s3s12;s6;s4s6s7;s14;s7s8s16;s5s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s3;s18;s18;s8;s8;s5;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000169016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Sep-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H15N3O5)]</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="1.92408"
                        y3="-0.05442"
                        z3="-1.16275"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.41998"
                        y3="0.80874"
                        z3="0.3041"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.21404"
                        y3="-2.7736"
                        z3="-0.27799"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.5071"
                        y3="2.95692"
                        z3="0.49567"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.57293"
                        y3="-3.14624"
                        z3="0.30023"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.18485"
                        y3="0.81196"
                        z3="-0.38115"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.3397"
                        y3="1.46878"
                        z3="0.49966"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.11106"
                        y3="-0.01828"
                        z3="0.56702"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.13973"
                        y3="0.33745"
                        z3="0.84887"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28874"
                        y3="1.11527"
                        z3="-0.58544"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.00935"
                        y3="1.40229"
                        z3="0.76528"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.65564"
                        y3="-0.78678"
                        z3="-0.08616"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.78856"
                        y3="-1.82332"
                        z3="0.66584"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.68366"
                        y3="-0.40763"
                        z3="-0.73353"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.02674"
                        y3="1.83187"
                        z3="0.23802"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.98232"
                        y3="-0.79277"
                        z3="-0.41893"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.79947"
                        y3="0.22806"
                        z3="0.21396"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.34282"
                        y3="-2.24165"
                        z3="-0.62751"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.27731"
                        y3="-0.01719"
                        z3="1.8920"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.36283"
                        y3="1.94388"
                        z3="-1.30577"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.30563"
                        y3="1.30852"
                        z3="1.60845"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.40126"
                        y3="2.43136"
                        z3="0.7848"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.49456"
                        y3="-1.28396"
                        z3="-0.59646"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.00108"
                        y3="-1.30823"
                        z3="1.25916"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.45862"
                        y3="-2.35011"
                        z3="1.37971"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.68788"
                        y3="1.63876"
                        z3="0.77353"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.02671"
                        y3="-1.0892"
                        z3="-1.21494"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.29216"
                        y3="-3.05101"
                        z3="0.00827"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.0353"
                        y3="-2.60256"
                        z3="-1.62135"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.42365"
                        y3="-2.44891"
                        z3="-0.50895"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.60136"
                        y3="-0.86539"
                        z3="0.29568"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.62777"
                        y3="0.75327"
                        z3="0.98728"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.83703"
                        y3="-2.94295"
                        z3="1.23389"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 15 N 3 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.12409999999988</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/C10H15N3O5/c11-9-5(3-14)2-13(10(17)12-9)8-1-6(16)7(4-15)18-8/h2,6-8,14-16H,1,3-4,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,5,3,2,4,1/CRV:2.3,5.3,9.3,10.3,12.2,17.1/rA:33OOOO1ONN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s6;s9s10;s1s9;s3s12;s6;s4s6s7;s14;s7s8s16;s5s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s3;s18;s18;s8;s8;s5;/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-1547.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=000169016-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">000169016</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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">0.000266 0.000090 0.061136 0.013647</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">-8.916950e-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">1446.7035363437</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="1.92408"
                                 y3="-0.054423"
                                 z3="-1.162746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.419982"
                                 y3="0.808737"
                                 z3="0.304104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.214044"
                                 y3="-2.773596"
                                 z3="-0.277991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.507102"
                                 y3="2.956918"
                                 z3="0.495674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.572929"
                                 y3="-3.146242"
                                 z3="0.300232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.184845"
                                 y3="0.811959"
                                 z3="-0.381153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.339696"
                                 y3="1.468777"
                                 z3="0.499663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.111061"
                                 y3="-0.018281"
                                 z3="0.567015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.139734"
                                 y3="0.337449"
                                 z3="0.848867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.288735"
                                 y3="1.115271"
                                 z3="-0.585435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.009352"
                                 y3="1.402289"
                                 z3="0.765277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.655641"
                                 y3="-0.786775"
                                 z3="-0.086155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.788559"
                                 y3="-1.823321"
                                 z3="0.665839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.683655"
                                 y3="-0.407632"
                                 z3="-0.733527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.026737"
                                 y3="1.831865"
                                 z3="0.238021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.982323"
                                 y3="-0.792772"
                                 z3="-0.41893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.799474"
                                 y3="0.228063"
                                 z3="0.213963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.342822"
                                 y3="-2.241653"
                                 z3="-0.627508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.277306"
                                 y3="-0.017185"
                                 z3="1.891999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.362825"
                                 y3="1.94388"
                                 z3="-1.305774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.305627"
                                 y3="1.308517"
                                 z3="1.608449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.401261"
                                 y3="2.431356"
                                 z3="0.784803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.494559"
                                 y3="-1.283961"
                                 z3="-0.596462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.001083"
                                 y3="-1.30823"
                                 z3="1.259159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.458618"
                                 y3="-2.350111"
                                 z3="1.379708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.687884"
                                 y3="1.638756"
                                 z3="0.773528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.026713"
                                 y3="-1.089197"
                                 z3="-1.214935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.292155"
                                 y3="-3.051012"
                                 z3="0.008274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.035303"
                                 y3="-2.602558"
                                 z3="-1.621347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.423647"
                                 y3="-2.448908"
                                 z3="-0.508954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.601363"
                                 y3="-0.865392"
                                 z3="0.295676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.627774"
                                 y3="0.753266"
                                 z3="0.987277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.837029"
                                 y3="-2.942954"
                                 z3="1.23389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 3 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.12409999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N3O5/c11-9-5(3-14)2-13(10(17)12-9)8-1-6(16)7(4-15)18-8/h2,6-8,14-16H,1,3-4,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,5,3,2,4,1/CRV:2.3,5.3,9.3,10.3,12.2,17.1/rA:33OOOO1ONN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s6;s9s10;s1s9;s3s12;s6;s4s6s7;s14;s7s8s16;s5s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s3;s18;s18;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.020964 0.000000 2.946327 4.842518 0.000000 4.210603 5.378433 6.033216 0.000000 4.891699 7.180310 2.870614 6.198608 0.000000 2.410201 4.655536 3.850161 2.339556 4.249520 0.000000 4.823228 6.794641 5.588519 2.360716 4.682532 2.418807 0.000000 6.278241 8.575067 6.054960 4.673908 4.037007 4.123529 2.313787 0.000000 2.382848 1.468984 3.828406 4.503973 5.886110 3.576442 5.605890 7.264985 0.000000 1.450908 3.269549 3.901716 2.790249 5.209033 1.518278 3.803671 5.636566 2.467474 0.000000 2.417965 2.525098 4.377092 2.970202 5.808454 2.545052 4.357659 6.286238 1.555196 1.557591 0.000000 1.493509 2.410573 2.462206 4.935251 4.857693 3.272818 5.512176 6.841452 1.540290 2.394889 2.436109 0.000000 2.547762 3.739381 1.457362 5.305629 3.630894 3.454738 5.282804 6.170369 2.555015 3.232775 3.234687 1.546530 0.000000 2.666321 5.348209 3.067012 3.586405 3.059322 1.363958 2.790007 3.686477 4.204452 2.496295 3.574145 3.422534 3.173995 0.000000 3.771943 5.542374 5.147586 1.265761 5.008368 1.460263 1.387138 3.611694 4.468321 2.559882 3.111329 4.530152 4.633498 2.465149 0.000000 4.044553 6.639060 3.763016 4.131943 2.494718 2.409879 2.467009 2.470516 5.396311 3.790537 4.706815 4.649891 4.056884 1.390627 2.869399 0.000000 4.928193 7.243332 5.035901 3.575050 3.591349 2.744336 1.353659 1.380432 5.974049 4.259064 4.980719 5.556820 5.046030 2.403858 2.390681 1.452719 0.000000 4.824615 7.477185 3.613367 5.626415 1.507222 3.747279 3.877862 3.081710 6.236174 4.945596 5.844620 5.233963 4.349259 2.475421 4.367467 1.507554 2.648792 0.000000 3.341268 2.123503 4.069854 5.011662 5.987445 4.223883 5.974730 7.506234 1.110322 3.372618 2.211813 2.211748 2.642340 4.768128 4.967838 5.797036 6.308978 6.548436 0.000000 2.080548 3.636821 4.830430 2.787129 6.091572 2.128721 4.146563 6.109079 3.221879 1.100441 2.236195 3.258116 4.273208 3.169409 2.847079 4.412003 4.751669 5.631212 4.211504 0.000000 3.149541 3.413254 4.497854 2.691000 5.462819 2.535073 3.813590 5.673225 2.209952 2.202443 1.102253 3.014045 3.306077 3.519554 2.755338 4.397306 4.468090 5.560071 2.392782 2.983229 0.000000 3.193704 2.634236 5.443394 2.969577 6.865755 3.266473 4.846085 6.961213 2.221237 2.201669 1.101341 3.343597 4.300213 4.458911 3.522716 5.573130 5.676971 6.807199 2.826427 2.384637 1.771884 0.000000 2.073366 2.459027 2.742478 5.932209 5.472804 4.239959 6.543515 7.797505 2.200874 3.259156 3.357992 1.100632 2.189692 4.271324 5.553994 5.501729 6.523638 5.915501 2.800778 3.932731 4.046480 4.111785 0.000000 2.879163 4.133104 2.134357 4.587921 3.305052 2.931254 4.410148 5.317617 2.729547 3.059187 2.933844 2.195301 1.112414 2.760474 3.874916 3.461559 4.230469 3.951265 2.692299 4.157639 2.657464 4.021196 3.108270 0.000000 3.466985 3.870684 2.115720 6.143417 4.248819 4.481876 6.195337 7.018446 2.822887 4.152022 3.828821 2.152113 1.111798 4.255921 5.562380 5.038091 5.971053 5.205238 2.524923 5.181789 3.842821 4.818675 2.472872 1.795677 0.000000 3.775530 0.990486 5.713327 5.366808 7.894175 5.075467 7.034968 8.955995 2.023819 3.697977 2.688962 3.279065 4.517041 5.942420 5.742904 7.199024 7.639614 8.151767 2.445986 3.933524 3.499402 2.420121 3.441391 4.744794 4.609571 0.000000 2.161824 5.021000 2.263806 4.425177 3.014303 2.086706 3.883680 4.630700 3.998187 2.616992 3.749613 2.876954 2.679618 1.095859 3.428329 2.181219 3.429906 2.699615 4.622619 3.315570 3.918692 4.693796 3.527945 2.668054 3.773094 5.755191 0.000000 3.607494 5.658987 1.004384 6.080427 1.890197 3.911742 5.253246 5.375682 4.505216 4.324763 4.832568 3.274409 2.044222 2.913749 5.063077 3.233481 4.511409 2.828849 4.654423 5.274657 4.753228 5.925174 3.707232 2.259332 2.658130 6.473173 2.327105 0.000000 4.730753 7.550828 3.520244 6.142064 2.049841 4.076911 4.600772 3.971925 6.444114 5.093584 6.172034 5.259167 4.523312 2.726330 4.913101 2.173462 3.459008 1.101152 6.873978 5.684801 6.073706 7.128320 5.776544 4.380895 5.409749 8.302133 2.589854 2.876428 0.000000 5.895692 8.532047 4.654776 6.224023 2.136870 4.597763 4.188140 2.745577 7.258473 5.908956 6.780329 6.316580 5.379460 3.424149 4.962677 2.197341 2.842248 1.106884 7.522009 6.545367 6.400599 7.708459 7.016148 4.899552 6.178822 9.173369 3.775210 3.799637 1.785644 0.000000 6.735434 9.175372 6.147300 5.604732 3.791268 4.772550 3.256546 1.015686 7.853498 6.276355 7.004602 7.267467 6.471920 4.076425 4.478445 2.715751 2.109295 2.801316 8.083386 6.784408 6.429758 7.755291 8.155677 5.701913 7.295399 9.632716 4.873512 5.367127 3.643815 2.131189 0.000000 6.942748 9.073681 6.940209 4.698691 5.001027 4.649265 2.446431 1.019263 7.779861 6.132663 6.672478 7.521444 6.921810 4.457009 3.833044 3.371359 2.053420 4.098546 7.993898 6.524026 5.991611 7.229406 8.522372 6.000643 7.746089 9.360089 5.468881 6.295767 4.978693 3.733972 1.760416 0.000000 5.313513 7.354582 3.409327 6.092796 0.991359 4.408792 4.500570 3.764260 5.973061 5.435948 5.821974 5.155163 3.836815 3.410111 4.944413 2.715917 3.467261 2.052426 5.928714 6.369467 5.300150 6.859154 5.876077 3.275338 4.338814 7.986144 3.592589 2.459113 2.882284 2.408100 3.583023 4.638008 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H15N3O5</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="1.793052"
                                 y3="0.30732"
                                 z3="1.238613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.417706"
                                 y3="-0.300956"
                                 z3="-0.12792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.701391"
                                 y3="2.795406"
                                 z3="0.099074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.128008"
                                 y3="-3.17564"
                                 z3="-0.142579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.098338"
                                 y3="2.688965"
                                 z3="-0.52592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.147137"
                                 y3="-0.935184"
                                 z3="0.530856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.162167"
                                 y3="-1.987462"
                                 z3="-0.295578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.134418"
                                 y3="-0.796947"
                                 z3="-0.511242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.092071"
                                 y3="-0.080126"
                                 z3="-0.721081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.351035"
                                 y3="-0.992843"
                                 z3="0.770284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.132296"
                                 y3="-1.29093"
                                 z3="-0.543819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.427383"
                                 y3="1.039443"
                                 z3="0.101868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.429616"
                                 y3="1.859872"
                                 z3="-0.748492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.829444"
                                 y3="0.222464"
                                 z3="0.764712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.81494"
                                 y3="-2.122893"
                                 z3="0.005734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.164824"
                                 y3="0.376885"
                                 z3="0.408684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.807767"
                                 y3="-0.80927"
                                 z3="-0.129881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.741938"
                                 y3="1.767847"
                                 z3="0.478589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.195064"
                                 y3="0.19376"
                                 z3="-1.792152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.534384"
                                 y3="-1.731035"
                                 z3="1.565536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.438793"
                                 y3="-1.382226"
                                 z3="-1.395688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.67403"
                                 y3="-2.246555"
                                 z3="-0.46472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.172529"
                                 y3="1.702186"
                                 z3="0.567615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.739597"
                                 y3="1.179626"
                                 z3="-1.29494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.026928"
                                 y3="2.413743"
                                 z3="-1.505157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.815721"
                                 y3="-1.120718"
                                 z3="-0.516038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.238402"
                                 y3="1.044656"
                                 z3="1.183731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.245951"
                                 y3="2.903191"
                                 z3="-0.2167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.511018"
                                 y3="2.260813"
                                 z3="1.43577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.839125"
                                 y3="1.798038"
                                 z3="0.335545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.751041"
                                 y3="-0.012096"
                                 z3="-0.323083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.521735"
                                 y3="-1.672897"
                                 z3="-0.859947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.311069"
                                 y3="2.363218"
                                 z3="-1.437746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 3 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.12409999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N3O5/c11-9-5(3-14)2-13(10(17)12-9)8-1-6(16)7(4-15)18-8/h2,6-8,14-16H,1,3-4,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,18,13,16,9,12,10,17,15,8,7,6,5,3,2,4,1/CRV:2.3,5.3,9.3,10.3,12.2,17.1/rA:33OOOO1ONN2NCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s6;s9s10;s1s9;s3s12;s6;s4s6s7;s14;s7s8s16;s5s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s3;s18;s18;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6238761 0.3336368 0.2363267</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= 9591 NPrTT= 49251 LenC2= 8772 LenP2D= 28986.</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= 210 RedAO= T EigKep= 1.46D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33.</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">-928.926178511912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.300503118233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.625675393679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.830434729373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.529931611140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-928.996360404328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165925674954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.269627249295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273266844967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.284099988776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014472739481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289404054033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005304065257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289919163172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000515109139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289983893881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064730709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289994409424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010515543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289996521532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002112108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289945636739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050884793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289945824653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289945871899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289946027170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289946054663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289946055025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289946055154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-929.289946055177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-929.289946055</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.251449134884e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.068907032736e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.767768636848e+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=250283734.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153784 IEndB=      153784 NGot=   939524096 MDV=   693937223</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937223 LenY=   693892682</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=  22155 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523552 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=250139730.</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= 22155 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 9.66D-15 1.00D-09 XBig12= 3.38D+02 9.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 1.18D+02 1.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 3.10D-01 5.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 1.85D-04 1.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 2.37D-08 1.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 2.43D-12 1.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.66D-15 1.00D-09 XBig12= 8.25D-16 2.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 481 with 102 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 147.41 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">191.901 -13.968 154.024 5.968 5.620 96.299</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">335.766 -53.288 301.156 26.830 21.902 172.589</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">PT2480.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  8 07:48:24 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.79950 -18.78299 -18.77028 -18.75059 -18.72777 -14.06402 -14.03661 -13.99167 -10.02032 -10.00802 -10.00337 -9.98293 -9.97228 -9.96467 -9.96110 -9.95614 -9.93193 -9.91857 -0.97922 -0.95706 -0.95527 -0.93648 -0.91886 -0.89849 -0.87437 -0.81133 -0.74686 -0.72675 -0.70252 -0.64975 -0.62988 -0.60638 -0.59122 -0.56095 -0.54085 -0.52509 -0.49598 -0.48636 -0.48418 -0.47377 -0.46282 -0.45651 -0.44505 -0.42558 -0.41964 -0.41598 -0.40043 -0.39534 -0.38758 -0.37183 -0.36714 -0.35268 -0.34695 -0.33787 -0.33418 -0.32839 -0.30739 -0.29551 -0.28585 -0.27852 -0.25937 -0.24249 -0.23304 -0.22445 -0.21945 -0.21599 -0.20735 -0.20437</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.07578 -0.04570 0.00942 0.02795 0.03279 0.04316 0.05221 0.05427 0.07554 0.08910 0.08978 0.09859 0.10098 0.10322 0.11101 0.11999 0.12651 0.13207 0.13886 0.14611 0.15064 0.16496 0.17111 0.18000 0.18624 0.19284 0.20254 0.21603 0.22355 0.22824 0.23192 0.24063 0.24923 0.25506 0.27077 0.27209 0.27546 0.28802 0.29392 0.30869 0.31103 0.31568 0.33815 0.34291 0.34757 0.35058 0.35899 0.36713 0.37430 0.38632 0.38967 0.39396 0.39952 0.41727 0.41952 0.43099 0.43327 0.44527 0.45452 0.46627 0.47669 0.49939 0.51156 0.52698 0.53833 0.54771 0.55258 0.58445 0.59141 0.61820 0.62808 0.64939 0.66762 0.68225 0.68511 0.69839 0.72226 0.76263 0.77433 0.79329 0.80196 0.80615 0.81956 0.83367 0.84731 0.84750 0.86693 0.88594 0.89356 0.90488 0.92921 0.93496 0.95555 0.96681 0.97276 0.98216 1.01282 1.01721 1.02716 1.04430 1.05249 1.06854 1.07805 1.09497 1.10285 1.12336 1.13410 1.13618 1.16122 1.19742 1.20931 1.22018 1.27256 1.27371 1.32473 1.34585 1.45607 1.48447 1.53704 1.59628 1.69795 1.71553 1.75231 1.79452 22.31689 22.42705 22.43333 22.51578 22.55228 22.56299 22.57716 22.61030 22.64359 22.71830 31.45046 31.49382 31.55383 41.43221 41.50667 41.53362 41.54396 41.57638</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.257079 -0.430423 -0.479205 -0.254839 -0.471158 -0.214250 -0.052041 -0.628714 -0.117878 -0.014957 -0.538181 -0.054351 -0.371860 -0.191458 0.022310 0.180993 0.084165 -0.460093 0.208506 0.284778 0.249422 0.270549 0.286876 0.194271 0.214971 0.336990 0.356412 0.392846 0.255059 0.192546 0.308908 0.344228 0.352658</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.257079 -0.093433 -0.086359 -0.254839 -0.118500 -0.214250 -0.052041 0.024422 0.090628 0.269821 -0.018210 0.232525 0.037381 0.164954 0.022310 0.180993 0.084165 -0.012488</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"
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               <property>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15N3O5)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
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</module>
