<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000053055</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.2705"
                        y3="-0.4248"
                        z3="0.7036"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.3819"
                        y3="1.4922"
                        z3="-0.5583"/>
                  <atom elementType="O" id="a3" x3="1.8316" y3="3.1901" z3="0.9565"/>
                  <atom elementType="N" id="a4" x3="0.8151" y3="1.5670" z3="0.0771"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.4291"
                        y3="0.8456"
                        z3="0.5091"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.6049"
                        y3="2.6052"
                        z3="-0.1096"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0501"
                        y3="0.4786"
                        z3="-0.8875"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1590"
                        y3="-0.4367"
                        z3="-0.4411"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.6010"
                        y3="1.9572"
                        z3="0.0757"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3204"
                        y3="-1.0575"
                        z3="-0.0364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.4657"
                        y3="-0.1626"
                        z3="-0.8201"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8591"
                        y3="-1.5415"
                        z3="0.3436"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.8043"
                        y3="-2.2810"
                        z3="0.7269"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.8082"
                        y3="-1.4199"
                        z3="-1.4220"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7538"
                        y3="0.7117"
                        z3="0.1496"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.4932"
                        y3="-1.0104"
                        z3="-0.4065"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.8867"
                        y3="-2.3893"
                        z3="0.7573"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.2037"
                        y3="-2.1237"
                        z3="0.3823"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2610"
                        y3="0.8700"
                        z3="-1.8946"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.1631"
                        y3="-0.1522"
                        z3="-1.0351"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9362"
                        y3="2.2995"
                        z3="-0.9123"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7956"
                        y3="2.7641"
                        z3="0.7940"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.1619"
                        y3="-0.3586"
                        z3="-0.1221"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.0245"
                        y3="0.1578"
                        z3="1.1366"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.7036"
                        y3="0.6994"
                        z3="-1.4369"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.8373"
                        y3="-1.7570"
                        z3="0.6434"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.6239"
                        y3="-2.7812"
                        z3="0.2023"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.1509"
                        y3="-1.9944"
                        z3="1.7256"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.9889"
                        y3="-2.9984"
                        z3="0.8715"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.5521"
                        y3="-2.0060"
                        z3="-1.9716"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.5793"
                        y3="-0.5381"
                        z3="-2.0276"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.8854"
                        y3="-2.0074"
                        z3="-1.3560"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.5186"
                        y3="-0.8041"
                        z3="-0.6991"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.6614"
                        y3="-3.2560"
                        z3="1.3720"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.0037"
                        y3="-2.7839"
                        z3="0.7044"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 17 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.1466999999999</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/C12H17N3O3/c1-10(2)18-12(16)13-9-15(14-17)8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,17,11,12,7,9,10,8,15,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.2,16.1,17.1/rA:35OO1O1NNN2CC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s1;s8;s8;s10;s10;s1s2s5;s11;s12;s16s17;s7;s7;s9;s9;s10;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6899.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=000053055.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">000053055</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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="35">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 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">10 15 15 6 6 7 9 9 15 24 8 19 20 11 12 21 22 13 14 23 16 25 17 26 27 28 29 30 31 32 18 33 18 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4319 1.3658 1.2267 1.237 1.3178 1.4732 1.4689 1.4523 1.3791 1.0151 1.5056 1.1009 1.0984 1.3879 1.3879 1.098 1.0977 1.5211 1.521 1.0972 1.3948 1.0863 1.3949 1.0865 1.0941 1.0953 1.0957 1.095 1.0939 1.0959 1.3948 1.0861 1.3949 1.0862 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 9 9 15 3 4 4 4 8 8 19 7 7 11 4 4 4 5 5 21 1 1 1 13 13 14 8 8 16 8 8 17 10 10 10 27 27 28 10 10 10 30 30 31 1 1 2 11 11 18 12 12 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">15 7 9 9 15 24 24 4 8 19 20 19 20 20 11 12 12 5 21 22 21 22 22 13 14 23 14 23 23 16 25 25 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 5 5 18 33 33 18 34 34 17 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">115.8134 113.1845 111.6164 110.452 122.9707 118.4108 118.5667 111.1169 111.8702 111.5235 112.5482 110.2605 106.5881 103.648 119.4996 119.5 121.0004 110.2487 112.2083 111.4422 109.4543 105.4426 107.7898 109.2291 109.2177 108.7387 111.8765 107.9122 109.8079 119.5075 121.1948 119.2973 119.4913 121.1397 119.3689 111.4336 110.3499 110.8633 108.6483 108.7487 106.6483 110.8542 112.5013 110.8798 107.2027 108.3812 106.814 124.7355 109.7811 125.4833 119.996 120.009 119.995 120.0052 119.9996 119.9952 119.9995 120.0013 119.9991</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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">15 15 15 10 10 7 9 6 6 6 9 9 9 6 6 6 7 7 7 15 15 15 24 24 24 9 9 24 24 4 4 19 19 20 20 7 7 12 12 7 7 11 11 1 1 1 14 14 14 23 23 23 1 1 1 13 13 13 23 23 23 8 8 25 25 8 8 26 26 11 11 33 33 12 12 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">10 10 10 15 15 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">13 14 23 2 5 3 3 8 19 20 8 19 20 5 21 22 5 21 22 4 21 22 4 21 22 1 2 1 2 11 12 11 12 11 12 16 25 16 25 17 26 17 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-178.6774 58.673 -61.1422 30.0057 -150.1294 -149.9964 84.6525 85.4876 -38.528 -154.5289 -148.5372 87.4471 -28.5538 -170.2199 67.501 -53.4891 62.9287 -59.3504 179.6595 -154.7896 -30.9018 84.8032 27.8704 151.7581 -92.5369 179.9998 -0.1365 -2.664 177.1997 -89.9752 90.0006 34.7453 -145.2789 146.609 -33.4153 179.9931 -0.2263 0.0177 179.7983 -179.9886 -0.1103 -0.0132 179.8651 178.7787 57.9823 -59.9462 -60.1762 179.0274 61.0989 60.7242 -60.0721 -178.0007 173.5911 -66.3844 53.1616 52.5394 172.5638 -67.8901 -67.2549 52.7696 172.3156 -0.0162 179.946 -179.801 0.1613 0.0072 179.9695 -179.8733 0.089 0.0104 -180.0 -179.9518 0.0378 -0.0059 -179.9955 -179.9682 0.0422</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10153 NPrTT= 51789 LenC2= 8865 LenP2D= 28347.</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= 214 RedAO= T EigKep= 9.70D-04 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 26 out of a maximum of 181</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="99">0.00145 0.00335 0.00449 0.00484 0.00537 0.00821 0.00986 0.01147 0.01413 0.01795 0.02118 0.02156 0.02157 0.02164 0.02166 0.02205 0.02266 0.02282 0.02412 0.02616 0.03989 0.04133 0.05125 0.05448 0.05640 0.05660 0.05751 0.05772 0.05937 0.06548 0.06863 0.07653 0.08157 0.09982 0.10642 0.13328 0.13916 0.15776 0.15934 0.15974 0.15995 0.16000 0.16004 0.16016 0.16028 0.16055 0.16082 0.16105 0.16199 0.17437 0.19543 0.21534 0.21629 0.22039 0.22500 0.23227 0.23774 0.24728 0.24919 0.25587 0.26081 0.28230 0.30290 0.30658 0.31273 0.32903 0.33617 0.33853 0.33978 0.34035 0.34069 0.34179 0.34212 0.34235 0.34301 0.34362 0.34587 0.35183 0.35249 0.35266 0.35268 0.35477 0.36164 0.36489 0.40077 0.40676 0.41742 0.42572 0.43158 0.45143 0.46426 0.46681 0.47681 0.48886 0.50346 0.51938 0.60295 0.87393 0.91890</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.57271060D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00148260 0.00000082</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 R35 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.84816 2.64006 2.38362 2.44177 2.61246 2.80521 2.81231 2.74564 2.61398 1.92925 2.88633 2.08750 2.08629 2.68116 2.67496 2.07997 2.08539 2.89154 2.90068 2.09000 2.66731 2.07317 2.67243 2.07098 2.08833 2.08493 2.08668 2.08982 2.08419 2.08729 2.67515 2.07066 2.67074 2.07063 2.07090 2.02951 2.01526 2.10376 2.16272 2.11792 2.08083 2.08383 1.98866 1.99019 1.84055 1.88421 1.92191 1.93170 1.89082 2.08898 2.11200 2.08204 2.00143 1.87813 1.85382 1.88661 1.90853 1.93554 1.83522 1.89929 1.86565 1.99096 1.94466 1.92144 2.10146 2.08547 2.09625 2.10028 2.09179 2.09096 1.91795 1.93530 1.93082 1.89377 1.89149 1.89348 1.91768 1.93461 1.92934 1.89120 1.89211 1.89792 2.18997 1.90994 2.18308 2.09570 2.09246 2.09501 2.09697 2.08936 2.09685 2.08986 2.09619 2.09713 -2.67377 1.46966 -0.60498 0.05241 -3.10940 -3.03011 0.05605 1.60397 -0.50665 -2.52495 -1.48009 2.69248 0.67418 -1.36305 2.82065 0.74684 1.71823 -0.38126 -2.45506 -1.81622 0.27857 2.38745 1.28746 -2.90093 -0.79205 3.13688 -0.02484 0.03326 -3.12846 -1.26775 1.89330 0.79693 -2.32521 2.88712 -0.23502 -3.11560 0.02768 0.00688 -3.13303 3.11227 -0.04818 -0.00995 3.11279 3.12462 1.03102 -1.07066 -1.07907 3.11052 1.00884 1.10974 -0.98385 -3.08553 3.13311 -1.06030 1.04552 1.09028 -3.10313 -0.99731 -1.11075 0.97903 3.08485 0.00172 3.13836 -3.14156 -0.00492 0.00443 -3.13756 -3.11831 0.02288 -0.00730 3.13567 3.13925 -0.00097 0.00424 -3.13873 -3.13695 0.00327</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">-0.00002 -0.00001 0.00000 0.00003 -0.00006 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">-0.00003 -0.00002 -0.00002 0.00002 -0.00009 -0.00002 0.00011 -0.00006 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00007 0.00002 -0.00010 0.00006 -0.00008 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00005 -0.00004 0.00000 0.00005 0.00007 -0.00003 0.00002 -0.00005 0.00000 0.00005 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00006 0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00018 0.00014 0.00021 -0.00010 -0.00012 0.00024 -0.00006 0.00011 0.00010 0.00011 0.00042 0.00040 0.00041 0.00068 0.00067 0.00073 0.00036 0.00035 0.00042 0.00014 0.00010 0.00013 -0.00063 -0.00068 -0.00065 -0.00041 -0.00043 0.00037 0.00035 0.00017 0.00026 0.00016 0.00025 0.00018 0.00027 0.00013 0.00009 0.00005 0.00001 -0.00010 -0.00015 -0.00002 -0.00007 0.00024 0.00021 0.00021 0.00023 0.00019 0.00019 0.00022 0.00019 0.00019 0.00010 0.00011 0.00003 0.00007 0.00008 0.00000 0.00005 0.00006 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00003 -0.00006 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00007 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">-0.00004 -0.00001 0.00000 0.00004 -0.00007 0.00002 0.00012 -0.00008 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00010 0.00006 -0.00002 0.00005 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00002 0.00003 0.00004 0.00000 0.00001 0.00001 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00005 -0.00002 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00022 0.00027 0.00023 -0.00021 -0.00019 -0.00006 0.00033 0.00046 0.00043 0.00036 0.00006 0.00003 -0.00004 -0.00055 -0.00053 -0.00056 -0.00013 -0.00011 -0.00013 0.00026 0.00023 0.00031 0.00009 0.00006 0.00014 -0.00023 -0.00021 -0.00006 -0.00004 0.00080 0.00072 0.00083 0.00076 0.00091 0.00084 -0.00010 -0.00004 -0.00003 0.00003 0.00006 0.00007 -0.00001 0.00000 0.00015 0.00016 0.00016 0.00014 0.00014 0.00014 0.00014 0.00015 0.00015 -0.00012 -0.00010 -0.00005 -0.00010 -0.00007 -0.00003 -0.00009 -0.00007 -0.00003 0.00004 0.00006 -0.00002 0.00000 0.00004 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">-0.00007 -0.00003 -0.00002 0.00006 -0.00015 0.00001 0.00022 -0.00014 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00007 0.00005 -0.00012 0.00002 -0.00005 -0.00001 -0.00001 -0.00010 0.00003 -0.00003 0.00007 -0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00010 -0.00005 -0.00003 0.00007 0.00010 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00040 0.00041 0.00044 -0.00030 -0.00031 0.00018 0.00027 0.00057 0.00053 0.00047 0.00048 0.00043 0.00037 0.00013 0.00014 0.00018 0.00024 0.00024 0.00028 0.00040 0.00033 0.00044 -0.00055 -0.00062 -0.00051 -0.00064 -0.00065 0.00031 0.00031 0.00097 0.00098 0.00099 0.00101 0.00109 0.00110 0.00003 0.00005 0.00001 0.00004 -0.00004 -0.00008 -0.00003 -0.00007 0.00040 0.00037 0.00036 0.00036 0.00034 0.00033 0.00037 0.00034 0.00033 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00006 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.84809 2.64002 2.38360 2.44183 2.61231 2.80522 2.81253 2.74551 2.61402 1.92926 2.88630 2.08751 2.08628 2.68118 2.67495 2.07997 2.08538 2.89155 2.90069 2.09000 2.66729 2.07318 2.67243 2.07098 2.08833 2.08493 2.08669 2.08981 2.08420 2.08729 2.67517 2.07066 2.67074 2.07062 2.07090 2.02953 2.01534 2.10380 2.16261 2.11794 2.08078 2.08382 1.98865 1.99010 1.84058 1.88418 1.92197 1.93169 1.89087 2.08899 2.11199 2.08204 2.00134 1.87808 1.85379 1.88668 1.90863 1.93555 1.83524 1.89926 1.86566 1.99096 1.94468 1.92143 2.10146 2.08547 2.09626 2.10029 2.09178 2.09096 1.91796 1.93534 1.93079 1.89377 1.89147 1.89348 1.91767 1.93460 1.92934 1.89123 1.89212 1.89790 2.19001 1.90992 2.18306 2.09570 2.09246 2.09501 2.09697 2.08938 2.09684 2.08986 2.09619 2.09713 -2.67337 1.47007 -0.60454 0.05211 -3.10971 -3.02993 0.05632 1.60455 -0.50612 -2.52448 -1.47961 2.69291 0.67455 -1.36291 2.82079 0.74702 1.71847 -0.38102 -2.45478 -1.81581 0.27890 2.38789 1.28692 -2.90155 -0.79256 3.13623 -0.02549 0.03357 -3.12815 -1.26678 1.89428 0.79793 -2.32420 2.88821 -0.23392 -3.11557 0.02773 0.00690 -3.13299 3.11223 -0.04826 -0.00998 3.11272 3.12501 1.03139 -1.07029 -1.07870 3.11086 1.00918 1.11010 -0.98352 -3.08520 3.13309 -1.06029 1.04549 1.09026 -3.10312 -0.99734 -1.11079 0.97902 3.08480 0.00173 3.13839 -3.14158 -0.00492 0.00445 -3.13758 -3.11826 0.02290 -0.00732 3.13565 3.13921 -0.00101 0.00425 -3.13872 -3.13691 0.00331</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">0.000063 0.000009 0.008063 0.001483</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.851336e-08</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="35">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 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">10 15 15 6 6 7 9 9 15 24 8 19 20 11 12 21 22 13 14 23 16 25 17 26 27 28 29 30 31 32 18 33 18 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.5072 1.3971 1.2614 1.2921 1.3825 1.4845 1.4882 1.4529 1.3833 1.0209 1.5274 1.1047 1.104 1.4188 1.4155 1.1007 1.1035 1.5301 1.535 1.106 1.4115 1.0971 1.4142 1.0959 1.1051 1.1033 1.1042 1.1059 1.1029 1.1045 1.4156 1.0957 1.4133 1.0957 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 6 6 7 9 9 15 3 4 4 4 8 8 19 7 7 11 4 4 4 5 5 21 1 1 1 13 13 14 8 8 16 8 8 17 10 10 10 27 27 28 10 10 10 30 30 31 1 1 2 11 11 18 12 12 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">15 7 9 9 15 24 24 4 8 19 20 19 20 20 11 12 12 5 21 22 21 22 22 13 14 23 14 23 23 16 25 25 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 5 5 18 33 33 18 34 34 17 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">116.2822 115.4662 120.5363 123.915 121.3477 119.2226 119.3945 113.9419 114.0295 105.4558 107.9574 110.1173 110.6782 108.3361 119.6895 121.0089 119.2923 114.6735 107.6089 106.2163 108.095 109.3508 110.8983 105.1502 108.8214 106.8939 114.0736 111.4209 110.0903 120.4049 119.4889 120.1062 120.3374 119.8509 119.8029 109.8905 110.8847 110.6277 108.5049 108.3741 108.4887 109.8751 110.8449 110.5432 108.3576 108.4099 108.7428 125.476 109.4317 125.0813 120.0748 119.8891 120.0355 120.1475 119.7116 120.1408 119.7401 120.103 120.1569</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">15 15 15 10 10 7 9 6 6 6 9 9 9 6 6 6 7 7 7 15 15 15 24 24 24 9 9 24 24 4 4 19 19 20 20 7 7 12 12 7 7 11 11 1 1 1 14 14 14 23 23 23 1 1 1 13 13 13 23 23 23 8 8 25 25 8 8 26 26 11 11 33 33 12 12 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">10 10 10 15 15 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">13 14 23 2 5 3 3 8 19 20 8 19 20 5 21 22 5 21 22 4 21 22 4 21 22 1 2 1 2 11 12 11 12 11 12 16 25 16 25 17 26 17 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-153.1955 84.2053 -34.6625 3.0031 -178.1557 -173.6126 3.2114 91.9008 -29.0287 -144.6689 -84.8027 154.2679 38.6276 -78.0969 161.6111 42.791 98.4475 -21.8446 -140.6647 -104.0616 15.961 136.791 73.7661 -166.2112 -45.3812 179.7297 -1.4234 1.9056 -179.2475 -72.6365 108.4778 45.6609 -133.2247 165.4197 -13.4659 -178.5105 1.5857 0.3944 -179.5094 178.3199 -2.7604 -0.5701 178.3496 179.0273 59.0733 -61.3441 -61.8261 178.2198 57.8024 63.5833 -56.3707 -176.7881 179.5139 -60.7506 59.904 62.4684 -177.7961 -57.1415 -63.6413 56.0942 176.7488 0.0984 179.8149 -179.9984 -0.2819 0.2541 -179.7691 -178.6661 1.3107 -0.418 179.6604 179.8659 -0.0557 0.2428 -179.8357 -179.7339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.2705"
                                 y3="-0.4248"
                                 z3="0.7036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.3819"
                                 y3="1.4922"
                                 z3="-0.5583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="1.8316" y3="3.1901" z3="0.9565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="0.8151" y3="1.5670" z3="0.0771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.4291"
                                 y3="0.8456"
                                 z3="0.5091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.6049"
                                 y3="2.6052"
                                 z3="-0.1096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.0501"
                                 y3="0.4786"
                                 z3="-0.8875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1590"
                                 y3="-0.4367"
                                 z3="-0.4411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.6010"
                                 y3="1.9572"
                                 z3="0.0757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.3204"
                                 y3="-1.0575"
                                 z3="-0.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.4657"
                                 y3="-0.1626"
                                 z3="-0.8201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8591"
                                 y3="-1.5415"
                                 z3="0.3436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.8043"
                                 y3="-2.2810"
                                 z3="0.7269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.8082"
                                 y3="-1.4199"
                                 z3="-1.4220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7538"
                                 y3="0.7117"
                                 z3="0.1496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.4932"
                                 y3="-1.0104"
                                 z3="-0.4065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.8867"
                                 y3="-2.3893"
                                 z3="0.7573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.2037"
                                 y3="-2.1237"
                                 z3="0.3823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.2610"
                                 y3="0.8700"
                                 z3="-1.8946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.1631"
                                 y3="-0.1522"
                                 z3="-1.0351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.9362"
                                 y3="2.2995"
                                 z3="-0.9123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.7956"
                                 y3="2.7641"
                                 z3="0.7940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.1619"
                                 y3="-0.3586"
                                 z3="-0.1221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.0245"
                                 y3="0.1578"
                                 z3="1.1366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.7036"
                                 y3="0.6994"
                                 z3="-1.4369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.8373"
                                 y3="-1.7570"
                                 z3="0.6434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.6239"
                                 y3="-2.7812"
                                 z3="0.2023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.1509"
                                 y3="-1.9944"
                                 z3="1.7256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.9889"
                                 y3="-2.9984"
                                 z3="0.8715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.5521"
                                 y3="-2.0060"
                                 z3="-1.9716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.5793"
                                 y3="-0.5381"
                                 z3="-2.0276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.8854"
                                 y3="-2.0074"
                                 z3="-1.3560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.5186"
                                 y3="-0.8041"
                                 z3="-0.6991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.6614"
                                 y3="-3.2560"
                                 z3="1.3720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.0037"
                                 y3="-2.7839"
                                 z3="0.7044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1466999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O3/c1-10(2)18-12(16)13-9-15(14-17)8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,17,11,12,7,9,10,8,15,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.2,16.1,17.1/rA:35OO1O1NNN2CC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s1;s8;s8;s10;s10;s1s2s5;s11;s12;s16s17;s7;s7;s9;s9;s10;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.297758 0.000000 6.258026 5.688415 0.000000 4.588235 4.245484 2.107385 0.000000 2.245551 2.317512 4.040917 2.396555 0.000000 5.797562 5.129159 1.236960 1.317763 3.561480 0.000000 4.692048 4.558331 3.370951 1.473191 2.869079 2.331386 0.000000 5.548869 5.868216 3.900533 2.467673 3.927039 3.109674 1.505558 0.000000 3.632411 2.889911 2.865902 1.468876 1.452322 2.306563 2.416639 3.689910 0.000000 1.431852 2.766610 7.541556 5.768383 3.504137 6.966341 5.650331 6.521641 4.789042 0.000000 6.911353 7.049576 4.131245 3.289706 5.171296 3.410001 2.500161 1.387889 4.672693 7.876445 0.000000 5.262073 6.122486 4.771210 3.289944 4.066681 4.179130 2.500178 1.387904 4.285413 6.210062 2.415932 0.000000 2.408021 4.232257 8.603535 6.841564 4.605979 8.102625 6.670508 7.297480 6.004509 1.521098 8.676043 6.715257 0.000000 2.407804 3.067252 7.662683 5.704715 3.810742 6.872079 5.243384 6.126689 4.892243 1.521042 7.406261 5.937206 2.520214 0.000000 1.365843 1.226708 5.274414 3.670673 1.379130 4.759285 3.949629 5.079700 2.488228 2.370422 6.355069 5.137450 3.673429 2.850510 0.000000 7.864495 8.264578 5.156169 4.517220 6.273492 4.637132 3.781986 2.403917 5.915238 8.821493 1.394843 2.789839 9.452118 8.373301 7.469530 0.000000 6.463223 7.489472 5.681780 4.517356 5.399288 5.228724 3.781973 2.403821 5.614329 7.371970 2.789556 1.394946 7.691823 7.107093 6.465349 2.415913 0.000000 7.671581 8.455814 5.847481 5.019664 6.368772 5.418323 4.281302 2.775744 6.311330 8.600719 2.415848 2.416113 9.015961 8.242656 7.516678 1.394795 1.394868 0.000000 5.381602 4.871278 3.719841 2.138279 3.607632 2.513048 1.100874 2.150937 2.920810 6.190330 2.661112 3.344039 7.320446 5.582453 4.508041 4.024607 4.505387 4.775562 0.000000 3.858367 3.936803 4.233359 2.148893 2.432131 3.246320 1.098391 2.101760 2.503456 4.681746 3.309607 2.589862 5.684320 4.186643 3.264681 4.458858 3.954151 4.714052 1.728878 0.000000 3.934705 2.599711 3.456342 2.140682 2.092165 2.682344 2.694750 4.158014 1.098031 4.846593 5.044518 4.913682 6.215316 4.726745 2.636742 6.378844 6.275904 6.903569 2.799298 2.689679 0.000000 4.037621 3.183613 2.666470 2.131044 2.040376 2.569853 3.384902 4.527721 1.097685 5.264827 5.415678 5.078236 6.444161 5.611797 2.908977 6.607530 6.333894 7.003791 3.878890 3.573446 1.774001 0.000000 2.064838 2.604636 7.916166 6.282686 3.972695 7.387412 6.314720 7.328263 5.118971 1.097237 8.658008 7.135164 2.131737 2.156062 2.649209 9.681254 8.347278 9.543818 6.775312 5.406644 5.054350 5.445647 0.000000 2.360387 3.195410 4.169483 2.548041 1.015148 3.802174 2.916138 3.602394 2.131361 3.703490 4.908485 3.439712 4.516911 4.096896 2.066749 5.847295 4.682849 5.753980 3.862501 2.494549 2.965243 2.638668 4.355350 0.000000 7.381303 7.183647 3.928910 3.374664 5.491166 3.130230 2.718760 2.160586 4.732822 8.332627 1.086316 3.404995 9.270878 7.805049 6.649447 2.146767 3.875810 3.395509 2.490961 3.663578 4.935916 5.429798 9.024697 5.410283 0.000000 4.318843 5.459215 5.055736 3.371967 3.453713 4.492773 2.717875 2.160144 4.023217 5.249124 3.404766 1.086460 5.666498 5.095114 4.385695 3.876249 2.147747 3.396364 3.677240 2.418117 4.692622 4.809302 6.207408 2.715880 4.310130 0.000000 3.367850 4.885389 9.581739 7.770665 5.553751 9.020318 7.507079 8.153783 6.906373 2.174220 9.514368 7.586311 1.094143 2.790744 4.521128 10.288930 8.537677 9.851215 8.070322 6.475505 7.002169 7.376513 2.487503 5.537609 10.089787 6.556726 0.000000 2.654060 4.527907 8.730742 7.141028 4.837072 8.376462 7.169130 7.781751 6.248112 2.161517 9.169617 7.159270 1.095296 3.469911 3.943709 9.925864 8.105342 9.451440 7.900829 6.265282 6.569611 6.517656 2.467784 4.691062 9.780600 6.089832 1.778546 0.000000 2.677257 4.751659 8.496057 6.674756 4.632520 7.978314 6.369861 6.788365 6.055505 2.168241 8.153179 6.049821 1.095650 2.790064 3.976362 8.805194 6.903472 8.253673 7.083592 5.382851 6.369354 6.588594 3.054785 4.338150 8.841775 4.988518 1.779952 1.757199 0.000000 3.361456 3.950214 8.736409 6.765378 4.902920 7.914471 6.223597 7.060028 5.958992 2.167565 8.307177 6.832232 2.724175 1.094971 3.888350 9.233537 7.932815 9.067455 6.486096 5.152351 5.721379 6.671858 2.550771 5.175606 8.704118 5.995486 2.544707 3.745395 3.063539 0.000000 2.750936 2.513947 7.216798 5.307726 3.601782 6.358851 4.874921 5.954440 4.418220 2.187209 7.157589 6.017109 3.482183 1.093946 2.642660 8.247199 7.279544 8.300412 5.042711 3.890955 4.035077 5.158967 2.483500 4.125947 7.410868 5.303425 3.766210 4.321718 3.824347 1.761876 0.000000 2.625810 3.623539 7.389976 5.340769 3.706618 6.556858 4.678445 5.361913 4.794403 2.168612 6.635280 5.061223 2.845260 1.095934 3.110893 7.505951 6.158654 7.300038 5.075643 3.583029 4.748225 5.635333 3.069772 3.789999 7.123779 4.233060 3.244449 3.824777 2.676107 1.776754 1.758234 0.000000 8.908407 9.193026 5.682307 5.324238 7.242361 5.223781 4.652774 3.389463 6.758298 9.864548 2.154196 3.875941 10.525064 9.375020 8.452842 1.086103 3.400126 2.154004 4.728529 5.405483 7.165349 7.404763 10.705348 6.863469 2.469633 4.962348 11.352390 11.006099 9.883031 10.221684 9.198231 8.515085 0.000000 6.606806 7.924199 6.512558 5.324182 5.856612 6.137181 4.652834 3.389423 6.284990 7.454027 3.875735 2.154252 7.556683 7.282405 6.823584 3.400187 1.086179 2.154135 5.445702 4.655020 7.001738 6.966099 8.475334 5.029444 4.961984 2.470870 8.380921 7.921408 6.674080 8.048400 7.608587 6.306186 4.297076 0.000000 8.603937 9.497249 6.768637 6.071919 7.388662 6.423148 5.367402 3.861844 7.367900 9.511471 3.400111 3.400330 9.820910 9.166878 8.526771 2.154069 2.154112 1.086100 5.840684 5.777812 7.983551 8.026220 10.483540 6.721577 4.290548 4.291519 10.639455 10.236311 8.996710 9.953864 9.283067 8.190610 2.480835 2.480915 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5970799 0.2101595 0.1679296</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-14.04152 -10.05269 -9.99270 -9.96342 -9.94450 -9.92034 -9.91295 -9.91202 -9.91079 -9.91038 -9.90859 -9.89211 -9.88896 -1.10757 -1.03811 -0.95243 -0.92828 -0.86668 -0.79994 -0.73606 -0.72575 -0.69270 -0.68991 -0.65609 -0.63620 -0.59001 -0.57089 -0.56067 -0.54654 -0.52487 -0.50365 -0.49028 -0.48225 -0.46357 -0.44991 -0.44089 -0.42977 -0.42598 -0.41608 -0.40946 -0.40611 -0.38897 -0.38741 -0.37972 -0.36515 -0.36160 -0.36033 -0.35207 -0.35025 -0.33723 -0.33079 -0.32258 -0.31139 -0.30949 -0.29456 -0.25341 -0.24320 -0.24077 -0.23880 -0.23628 -0.22595 -0.19009</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.13195 -0.04665 -0.04376 -0.01385 0.04333 0.06729 0.07715 0.08584 0.09254 0.09416 0.10386 0.11166 0.11200 0.11477 0.12495 0.12657 0.13658 0.13888 0.14327 0.14679 0.15472 0.16398 0.16743 0.17076 0.17769 0.18185 0.18893 0.19682 0.20303 0.20547 0.21521 0.22304 0.23114 0.23696 0.25642 0.26303 0.26666 0.26992 0.27529 0.27657 0.29079 0.29967 0.30690 0.30969 0.31743 0.32139 0.32293 0.32697 0.33308 0.34306 0.34854 0.35248 0.35890 0.36811 0.37199 0.37685 0.38990 0.39534 0.39815 0.40043 0.41338 0.42213 0.42798 0.45588 0.45805 0.46597 0.47924 0.48443 0.49820 0.50962 0.51831 0.54193 0.55335 0.56751 0.59977 0.60206 0.61515 0.61705 0.63293 0.64890 0.65598 0.66037 0.67977 0.69398 0.71785 0.73067 0.75944 0.77589 0.79582 0.81687 0.82205 0.82406 0.85166 0.86371 0.87417 0.88727 0.90668 0.91996 0.92701 0.93727 0.96118 0.96831 0.99000 1.01828 1.03300 1.03579 1.05705 1.06371 1.07386 1.09901 1.10397 1.12096 1.12658 1.14564 1.16017 1.18079 1.20416 1.24343 1.26771 1.27619 1.29962 1.31353 1.36526 1.40670 1.48153 1.50926 1.66390 1.66633 1.75143 22.30792 22.37902 22.48653 22.50859 22.53309 22.55294 22.61858 22.62924 22.63297 22.67275 22.68023 22.79630 31.32351 31.46837 31.49641 41.47120 41.53621 41.53819</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string"
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                             rows="214">1.13223 0.85946 0.93938 0.87449 1.16816 1.10933 1.20131 0.31888 0.26863 0.40766 1.13245 0.85925 0.97022 0.83908 1.20774 1.13397 1.06965 0.37149 0.33592 0.33721 1.13269 0.85889 0.99278 0.91114 1.05716 1.18035 1.07475 0.37594 0.35898 0.24590 1.15938 0.83062 0.85859 0.68559 0.92398 0.94771 1.17380 0.07674 0.05656 0.33472 1.15908 0.83123 0.82261 0.68034 0.97352 1.04179 1.12615 0.14078 0.25049 0.36087 1.16022 0.82972 0.94981 0.85303 0.88562 0.81470 1.06939 0.17273 0.09173 0.12683 1.17421 0.81408 0.72714 0.72922 0.94849 0.85770 0.87936 0.17028 0.13305 0.16802 1.17433 0.81392 0.75828 0.33753 0.91441 0.87598 0.82705 -0.20513 -0.07671 0.04783 1.17429 0.81424 0.74175 0.62899 0.75406 0.87745 1.00234 0.05461 0.11260 0.20887 1.17439 0.81415 0.74944 0.49514 0.82187 0.89857 0.84853 0.06835 0.05841 0.03295 1.17435 0.81402 0.75450 0.53484 0.92326 0.89190 0.82301 0.03382 0.21775 0.23641 1.17435 0.81400 0.75330 0.52977 0.93877 0.88128 0.81840 0.20935 0.10076 0.19301 1.17420 0.81429 0.72726 0.68273 0.92721 0.88769 0.91889 0.21163 0.15700 0.19942 1.17419 0.81431 0.72701 0.67823 0.92020 0.93559 0.88423 0.21524 0.22620 0.14876 1.17441 0.81429 0.80023 0.11295 0.86513 0.83147 0.81545 0.08344 0.10111 0.12696 1.17438 0.81410 0.75727 0.50572 0.94493 0.87152 0.80728 0.15089 0.04262 0.15979 1.17438 0.81411 0.75711 0.50415 0.92083 0.88841 0.81582 -0.03145 0.17635 0.21345 1.17439 0.81414 0.75697 0.51493 0.93198 0.88131 0.81099 0.06974 0.11530 0.16719 0.51196 0.22796 0.51298 0.24235 0.51292 0.22718 0.51457 0.20752 0.51892 0.25042 0.48925 0.16678 0.51874 0.22393 0.52148 0.25131 0.51195 0.27237 0.51283 0.25079 0.51250 0.26966 0.51237 0.26290 0.51302 0.22471 0.51203 0.27443 0.52017 0.24425 0.52039 0.24633 0.51994 0.24251</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4348 -4.5979 -0.9754</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7203</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.7913 -112.8465 -107.8185</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1031 -3.7186 -4.4057</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0275 -5.0278 0.0003 1.1031 -3.7186 -4.4057</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.2117 -22.4528 3.7908 -6.2128 -72.5317 -3.6572 5.5800 3.8304 7.7258 -27.3972</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5513.2456 -2019.5133 -444.1858 56.8140 -54.2000 -158.7979 -43.3977 -11.7748 3.7830 -1355.1718 -1107.1016 -407.8850 -5.2607 5.5031 -15.9547</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.603643"
                                 y3="-0.387852"
                                 z3="0.831806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.950036"
                                 y3="0.143887"
                                 z3="-1.376875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.788933"
                                 y3="3.247884"
                                 z3="1.831918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.9011"
                                 y3="2.290607"
                                 z3="-0.193327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.335393"
                                 y3="1.458797"
                                 z3="0.467912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.567683"
                                 y3="2.763687"
                                 z3="0.921591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.74681"
                                 y3="1.593756"
                                 z3="-1.194716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.835725"
                                 y3="0.082756"
                                 z3="-0.990133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.576612"
                                 y3="2.426999"
                                 z3="-0.305291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.297093"
                                 y3="-1.633341"
                                 z3="0.342441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.597279"
                                 y3="-0.436758"
                                 z3="0.088364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.188055"
                                 y3="-0.812316"
                                 z3="-1.875057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.423597"
                                 y3="-1.884757"
                                 z3="1.34698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.269822"
                                 y3="-2.770618"
                                 z3="0.256062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.95426"
                                 y3="0.380161"
                                 z3="-0.137849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.715449"
                                 y3="-1.831104"
                                 z3="0.273031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.308982"
                                 y3="-2.209505"
                                 z3="-1.69294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.074338"
                                 y3="-2.721978"
                                 z3="-0.62102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.748851"
                                 y3="2.049348"
                                 z3="-1.10189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.350052"
                                 y3="1.828665"
                                 z3="-2.197839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.843137"
                                 y3="2.301925"
                                 z3="-1.365857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.819485"
                                 y3="3.445168"
                                 z3="0.0442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.696326"
                                 y3="-1.404812"
                                 z3="-0.663329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.384552"
                                 y3="1.559732"
                                 z3="1.482635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.093929"
                                 y3="0.254111"
                                 z3="0.780904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.575326"
                                 y3="-0.420915"
                                 z3="-2.695053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.999436"
                                 y3="-2.779954"
                                 z3="1.049877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.112104"
                                 y3="-1.023704"
                                 z3="1.389486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.012736"
                                 y3="-2.054806"
                                 z3="2.357718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.762765"
                                 y3="-3.696767"
                                 z3="-0.093557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.463108"
                                 y3="-2.517833"
                                 z3="-0.452259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.823473"
                                 y3="-2.965874"
                                 z3="1.247358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.308223"
                                 y3="-2.223154"
                                 z3="1.107046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.806386"
                                 y3="-2.893071"
                                 z3="-2.386305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.170357"
                                 y3="-3.804664"
                                 z3="-0.481334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1466999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O3/c1-10(2)18-12(16)13-9-15(14-17)8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,17,11,12,7,9,10,8,15,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.2,16.1,17.1/rA:35OO1O1NNN2CC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s1;s8;s8;s10;s10;s1s2s5;s11;s12;s16s17;s7;s7;s9;s9;s10;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.363941 0.000000 5.072314 5.237662 0.000000 4.528604 3.760076 2.242895 0.000000 2.269579 2.347342 3.094205 2.476095 0.000000 5.228787 4.951832 1.292129 1.382454 3.215029 0.000000 5.192302 3.975169 3.579691 1.484455 3.504643 2.424784 0.000000 4.821713 3.805955 4.367813 2.526466 3.751717 3.303623 1.527378 0.000000 3.650374 2.871792 2.665751 1.488211 1.452931 2.493311 2.623673 3.432762 0.000000 1.507181 2.815875 6.537622 5.771416 3.664059 6.582956 6.182068 5.573739 4.930207 0.000000 5.254015 4.812706 4.459449 3.224111 4.382133 3.463694 2.548054 1.418807 4.292977 6.019965 0.000000 4.678060 3.318151 5.512367 3.541001 4.124955 4.555563 2.562080 1.415528 4.008912 5.070300 2.445808 0.000000 2.412128 4.201581 7.331414 6.939640 4.635636 7.595026 7.525569 6.965079 6.010036 1.530137 7.278290 6.559138 0.000000 2.473962 3.356052 6.932652 5.989382 4.336587 6.767415 6.106214 5.152695 5.495207 1.534974 5.400342 4.509272 2.571691 0.000000 1.397058 1.261359 4.430454 3.435981 1.383257 4.382658 4.035802 3.896001 2.472953 2.467401 4.629798 3.783389 3.664996 3.190948 0.000000 5.539670 5.328182 5.651346 4.527456 5.222140 4.780178 3.849963 2.456086 5.413277 6.016194 1.411477 2.825800 7.219572 5.073056 5.183116 0.000000 5.000139 4.032314 6.517528 4.760905 5.011830 5.624530 3.860663 2.454762 5.194055 5.068597 2.824072 1.414188 6.496848 4.113550 4.446732 2.446707 0.000000 5.426080 4.998008 6.580913 5.165792 5.503718 5.720914 4.366001 2.838963 5.799930 5.564680 2.449269 2.450493 6.840842 4.432084 5.107477 1.415629 1.413297 0.000000 6.190986 5.077985 3.726258 2.073132 4.415209 2.449472 1.104657 2.171122 3.440333 7.225076 2.760507 3.350073 8.539212 7.089653 5.082795 4.116969 4.534357 4.842700 0.000000 5.451916 3.795134 4.309058 2.105473 3.801926 3.263812 1.104016 2.177758 2.766184 6.327279 3.451729 2.665560 7.725947 6.346536 4.154539 4.622057 4.069819 4.870246 1.790654 0.000000 3.894098 2.425382 3.712715 2.101742 2.077472 3.355249 2.690468 3.498884 1.100672 4.942318 4.631588 3.752803 6.140642 5.513324 2.536883 5.694859 5.009153 5.857136 3.610520 2.392958 0.000000 4.300649 3.767766 2.412854 2.085628 2.095558 2.633022 3.398310 4.407472 1.103540 5.658511 5.171612 5.083300 6.564675 6.386263 3.273397 6.355090 6.286761 6.844737 3.999357 3.513789 1.815441 0.000000 2.112722 2.440726 6.927581 5.917208 3.879944 6.899141 6.237107 5.737879 4.954148 1.105978 6.411835 5.067200 2.191030 2.178444 2.548931 6.493793 5.173078 5.919230 7.325562 6.186762 4.730130 5.683232 0.000000 2.388063 3.240553 2.774147 2.926984 1.020915 3.237279 4.120048 4.320444 2.145134 3.892759 4.667435 4.849641 4.595509 4.586950 2.083729 5.456274 5.616632 5.892566 4.899440 4.593068 2.992973 2.437881 4.328739 0.000000 5.733849 5.487234 3.921774 3.147211 4.600883 2.940610 2.740886 2.179223 4.401606 6.678314 1.097075 3.438568 7.836350 6.180151 5.132661 2.179290 3.921141 3.444134 2.624284 3.793841 4.929768 5.102978 7.137604 4.717400 0.000000 4.748227 2.904143 5.830882 3.703662 4.145903 4.920018 2.771694 2.179230 3.892112 5.068725 3.440342 1.095913 6.593185 4.724939 3.685080 3.921515 2.177507 3.441444 3.655759 2.430645 3.345544 4.939191 4.831456 5.021670 4.345262 0.000000 3.392570 4.872044 8.393547 7.878608 5.633019 8.595084 8.347417 7.686103 6.964927 2.170981 8.007818 7.121228 1.105097 2.842713 4.546440 7.811738 6.902506 7.268668 9.380202 8.491350 6.995433 7.565416 2.554249 5.664586 8.647569 7.118113 0.000000 2.647205 4.360584 7.298249 7.046175 4.612554 7.693037 7.782924 7.426923 5.945613 2.182252 7.840409 7.098869 1.103295 3.523482 3.778303 7.947890 7.220653 7.653184 8.800296 7.922397 6.072545 6.340915 2.522642 4.536239 8.327194 7.028063 1.792329 0.000000 2.663210 4.799600 7.172935 7.038197 4.804678 7.511418 7.687923 7.069779 6.243808 2.179706 7.173586 6.819706 1.104226 2.822603 4.048980 7.047299 6.689726 6.809586 8.633192 8.037035 6.549234 6.767491 3.106338 4.553900 7.636892 7.017863 1.791610 1.791439 0.000000 3.439554 4.130140 8.034313 7.020150 5.378892 7.843517 7.038355 6.019531 6.505736 2.175621 6.276211 5.206033 2.849015 1.105883 4.156558 5.798785 4.620508 4.962459 8.025738 7.202337 6.425576 7.402875 2.539534 5.658147 7.118636 5.351807 2.674076 3.855395 3.204249 0.000000 2.736140 2.859505 6.597927 5.364477 4.083701 6.242404 5.268774 4.234934 5.025817 2.185721 4.594549 3.458585 3.521724 1.102908 2.956087 4.296275 3.052677 3.547348 6.246739 5.463786 4.944603 6.018148 2.504123 4.514036 5.474572 3.685431 3.851069 4.351967 3.822429 1.790994 0.000000 2.725352 4.071023 6.765882 6.093395 4.519233 6.665878 6.284972 5.262152 5.748779 2.183134 5.223289 4.843201 2.817691 1.104545 3.623790 4.778999 4.362307 4.329348 7.181752 6.702853 5.961515 6.599776 3.097615 4.552924 5.896332 5.270072 3.187523 3.821952 2.618361 1.792910 1.794241 0.000000 6.196309 6.278697 6.066673 5.278186 5.960573 5.285116 4.722809 3.447264 6.221782 6.675530 2.175860 3.921545 7.742940 5.669081 6.001728 1.095749 3.440504 2.181171 4.842166 5.583362 6.620075 7.092073 7.271012 6.039325 2.507815 5.017245 8.326493 8.510016 7.428927 6.361594 5.028306 5.187064 0.000000 5.316075 4.223733 7.450170 5.629266 5.627835 6.597018 4.736654 3.444470 5.877622 5.086405 3.919790 2.176370 6.504370 4.057112 4.836399 3.441564 1.095728 2.180185 5.463551 4.756667 5.545289 6.980264 5.045590 6.292564 5.016853 2.502053 6.747422 7.264961 6.814130 4.317575 3.005318 4.486086 4.348732 0.000000 6.015814 5.776737 7.549695 6.232679 6.394949 6.743489 5.461799 3.934830 6.812522 5.940224 3.442326 3.444057 7.106969 4.618246 5.885848 2.182001 2.180478 1.095875 5.915167 5.945896 6.866874 7.859733 6.341166 6.728395 4.349699 4.346773 7.402741 8.016729 7.025159 4.949516 3.854717 4.432000 2.513734 2.514027 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4615681 0.3286474 0.2292332</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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10153 NPrTT= 51789 LenC2= 9219 LenP2D= 29764.</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= 214 RedAO= T EigKep= 1.08D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 205 205 205 206 206 MxSgAt= 35 MxSgA2= 35.</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">-855.793322686096</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-855.232883560139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.560439125957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.844139656200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.388743903939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.047201965289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.203062309089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.167181894152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119979928863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.173516626583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006334732431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.193144574890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019627948307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194091294726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000946719836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194186168273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094873547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194205100563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018932290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194056507950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000148592614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194034944543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021563406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194058853197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023908653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194059913569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001060372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194060132820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194060161621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194060167683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194060167913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.194060167934</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">-856.194060167912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-856.194060168</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.536256213787e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.604383510614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.591768248200e+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=269754171.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158576 IEndB=      158576 NGot=   939524096 MDV=   674739006</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739006 LenY=   674692769</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=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.71060707e-01 -1.80895925e+00 -3.83754749e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017018430 -0.015346204 0.030054924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020472192 0.031839515 -0.029163094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005385230 0.052103259 0.043060705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.073315267 -0.080048088 -0.010469228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001040356 -0.010215520 -0.002337169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074592142 0.029755944 -0.039489972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004398795 -0.012778557 -0.020701425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015020064 0.017866361 -0.008864299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029612726 0.006825693 0.029565759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028842348 -0.012605726 -0.016895948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013852956 0.004035570 -0.004916995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003936490 -0.010142185 0.008163436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006818587 0.000983930 0.010324387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001859639 -0.001926385 -0.010220491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029091574 -0.001810993 0.015276260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011871278 0.002554855 -0.003558976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003248771 -0.010252006 0.007634676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009497979 -0.007899507 0.003953518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004799345 0.008001149 -0.003044335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008614604 0.005730166 0.007039201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002419057 -0.000388354 -0.007757761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010592222 0.010446709 -0.000096163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004085046 0.006348174 -0.002554335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001038882 -0.002166423 0.005299423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001038597 0.005914118 -0.003250248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007331202 -0.000363860 0.000799636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003991871 -0.000785081 -0.003973556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003549040 0.001689032 0.005339141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004608798 -0.005167629 -0.000985603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003995130 -0.003717743 -0.002213544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000958106 0.006449813 -0.002208759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004024226 -0.006517251 0.002242815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006236528 0.001078307 -0.001694080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001104672 -0.005412214 0.003647823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004808215 -0.004078866 0.001994279</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080048088</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018526471</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">-856.277182024072</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277215270302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033246230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277206352424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008917878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277215521412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009168988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277215959983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000438571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277215975029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277215976769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277215976989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277215977051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277215977019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-856.277215977</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.522444737485e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.686893969906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.634424597475e+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=269754171.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158576 IEndB=      158576 NGot=   939524096 MDV=   674739006</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739006 LenY=   674692769</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=  23005 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="214">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.522444737485D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7532.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T01:54:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.279521 -0.256975 -0.188585 -0.047694 -0.386852 0.046225 -0.601536 0.532494 -0.369191 0.038201 -0.403857 -0.412999 -0.700322 -0.723959 0.274566 -0.228504 -0.233149 -0.236936 0.260081 0.244664 0.259904 0.277912 0.230658 0.343966 0.257323 0.227211 0.215685 0.236381 0.217841 0.224730 0.262267 0.213548 0.235585 0.233288 0.237548</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="214">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="214">1.13239 0.85932 0.94825 0.89909 1.18946 1.07017 1.16008 0.38691 0.27983 0.37731 1.13251 0.85921 0.96954 0.86182 1.14484 1.21564 1.02637 0.42807 0.43566 0.23812 1.13271 0.85894 0.98607 0.93205 1.22297 1.02301 1.05621 0.36913 0.37300 0.32786 1.15947 0.83077 0.85470 0.66388 0.94749 1.07916 0.97118 0.07900 0.33974 0.10979 1.15908 0.83123 0.82076 0.69180 1.11965 1.02297 0.99290 0.36056 0.17121 0.16663 1.16049 0.82962 0.96142 0.84650 1.09270 0.78120 0.81221 0.19780 0.19194 0.06342 1.17429 0.81413 0.73130 0.72793 0.90438 0.88428 0.86340 0.19920 0.09231 0.17052 1.17440 0.81404 0.75727 0.37284 0.82710 0.88244 0.87402 0.06116 -0.16916 -0.08715 1.17429 0.81432 0.73691 0.65394 0.75550 0.91666 0.95637 0.04897 0.15475 0.21232 1.17452 0.81408 0.75147 0.53344 0.85270 0.73004 0.93552 0.04757 0.02479 0.09889 1.17439 0.81405 0.75308 0.56208 0.81122 0.92912 0.87056 0.20670 0.08941 0.15897 1.17441 0.81405 0.75604 0.54724 0.81403 0.91967 0.87322 0.19579 0.06171 0.21923 1.17423 0.81432 0.72677 0.68896 0.89243 0.92620 0.89879 0.17142 0.21461 0.17500 1.17423 0.81431 0.72633 0.69041 0.90108 0.88281 0.93446 0.17305 0.15380 0.23372 1.17452 0.81435 0.80225 0.12084 0.79644 0.82488 0.84761 0.12189 0.06649 0.08728 1.17442 0.81415 0.75602 0.52186 0.81405 0.91576 0.87393 0.20246 -0.01238 0.16100 1.17441 0.81415 0.75594 0.52275 0.81325 0.92326 0.86854 0.19277 0.05871 0.11729 1.17443 0.81417 0.75620 0.53445 0.80479 0.93855 0.85693 0.15268 0.14397 0.06514 0.50773 0.24533 0.51218 0.26148 0.50686 0.23914 0.50693 0.21663 0.51311 0.25308 0.48445 0.16924 0.51367 0.23368 0.51403 0.23913 0.50793 0.28432 0.50932 0.25865 0.50850 0.26769 0.50797 0.28461 0.50937 0.22356 0.50802 0.27253 0.51574 0.25589 0.51575 0.25027 0.51575 0.25377</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.302813 -0.311783 -0.281945 -0.035192 -0.336787 0.062700 -0.561741 0.493045 -0.424021 0.036971 -0.369578 -0.375388 -0.682737 -0.684207 0.343455 -0.221268 -0.241078 -0.241301 0.246945 0.226346 0.253999 0.276436 0.233807 0.346314 0.252649 0.246841 0.207744 0.232023 0.223805 0.207429 0.267063 0.219447 0.228371 0.233974 0.230474</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.98263728e-01 -9.35968187e-01 -6.18450961e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0123 -2.3790 -1.5719</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0258</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.7558 -101.9850 -110.2689</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4513 -4.5203 -10.5113</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2475 3.0183 -5.2657 -0.4513 -4.5203 -10.5113</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.1527 -24.4297 24.6290 -7.6360 -13.7004 29.0036 18.3666 -5.7000 -25.4913 -19.4138</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3167.9961 -2528.1384 -832.7133 -191.5537 283.0624 -345.5627 -205.0124 239.7219 -153.0925 -917.6785 -718.1367 -602.1769 -84.3441 54.2750 -104.8778</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-856.277216</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.055E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.672E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6709262,2.2439953,-3.9149216,-0.3355585,-3.3607094,-7.814881</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3982637 -0.9359682 -0.618451</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="-2.60364252"
                        y3="-0.38785189"
                        z3="0.83180556">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011143 -0.000014712 -0.000006580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003286 0.000006270 0.000004676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024260 -0.000000135 0.000023820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000057427 -0.000009056 0.000081497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020551 0.000033725 -0.000010686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000011374 -0.000017304 -0.000085316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022316 0.000001275 -0.000019412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017523 0.000009984 -0.000013228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000065588 -0.000009171 -0.000003017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003872 0.000018660 0.000002734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001883 -0.000010279 0.000005430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008899 0.000000995 0.000006723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001563 0.000001326 0.000004796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004903 0.000003298 -0.000002598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014117 -0.000020640 0.000000937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003778 0.000003849 -0.000002761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012658 -0.000001759 -0.000007732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006149 -0.000005873 -0.000007452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000246 0.000000901 -0.000002802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013323 0.000002141 0.000006789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001302 -0.000000118 0.000003244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010505 0.000003954 0.000000695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000902 0.000004805 0.000003775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004790 -0.000000780 0.000004602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001981 0.000000875 -0.000002745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004509 0.000000752 -0.000001332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001320 -0.000000047 0.000006943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001264 0.000001129 0.000005663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002602 0.000001331 0.000005954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005255 0.000001012 0.000003468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001082 -0.000002788 0.000000524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001553 0.000000539 0.000004043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000832 -0.000002353 -0.000004278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002208 0.000000253 -0.000002068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001680 -0.000002060 -0.000004305</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.95003596"
                        y3="0.14388688"
                        z3="-1.37687475"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.78893252"
                        y3="3.24788392"
                        z3="1.8319184"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.9011"
                        y3="2.29060686"
                        z3="-0.19332672"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.33539298"
                        y3="1.45879706"
                        z3="0.46791212"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.56768325"
                        y3="2.76368662"
                        z3="0.92159068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7468096"
                        y3="1.59375623"
                        z3="-1.19471645"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.83572541"
                        y3="0.08275572"
                        z3="-0.99013331"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57661194"
                        y3="2.42699919"
                        z3="-0.30529114"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.29709301"
                        y3="-1.63334107"
                        z3="0.34244141"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.59727865"
                        y3="-0.43675788"
                        z3="0.08836367"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18805548"
                        y3="-0.81231597"
                        z3="-1.87505713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.42359683"
                        y3="-1.88475696"
                        z3="1.34698012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.26982228"
                        y3="-2.77061759"
                        z3="0.25606223"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.95425981"
                        y3="0.38016054"
                        z3="-0.13784947"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.7154489"
                        y3="-1.83110424"
                        z3="0.27303123"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.30898229"
                        y3="-2.2095055"
                        z3="-1.69293957"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.07433827"
                        y3="-2.72197752"
                        z3="-0.62101989"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.74885059"
                        y3="2.04934752"
                        z3="-1.10189008"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.35005213"
                        y3="1.82866466"
                        z3="-2.19783852"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.84313743"
                        y3="2.30192542"
                        z3="-1.36585665"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.81948481"
                        y3="3.4451684"
                        z3="0.04420021"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.69632601"
                        y3="-1.40481172"
                        z3="-0.66332918"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.38455248"
                        y3="1.55973226"
                        z3="1.48263518"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.0939287"
                        y3="0.25411098"
                        z3="0.7809042"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.57532578"
                        y3="-0.42091524"
                        z3="-2.69505294"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.99943586"
                        y3="-2.77995407"
                        z3="1.04987683"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.11210411"
                        y3="-1.02370423"
                        z3="1.38948624"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.01273568"
                        y3="-2.05480586"
                        z3="2.35771794"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.76276499"
                        y3="-3.69676666"
                        z3="-0.09355697"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.46310763"
                        y3="-2.51783295"
                        z3="-0.45225857"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.82347345"
                        y3="-2.96587388"
                        z3="1.24735794"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.30822312"
                        y3="-2.22315439"
                        z3="1.10704574"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.80638592"
                        y3="-2.89307067"
                        z3="-2.38630465"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.17035717"
                        y3="-3.80466396"
                        z3="-0.48133373"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.1466999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17N3O3/c1-10(2)18-12(16)13-9-15(14-17)8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,17,11,12,7,9,10,8,15,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.2,16.1,17.1/rA:35OO1O1NNN2CC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s1;s8;s8;s10;s10;s1s2s5;s11;s12;s16s17;s7;s7;s9;s9;s10;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000053055</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17N3O3)]</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="-2.60364"
                        y3="-0.38785"
                        z3="0.83181"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.95004"
                        y3="0.14389"
                        z3="-1.37688"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.78893"
                        y3="3.24788"
                        z3="1.83192"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.9011"
                        y3="2.29061"
                        z3="-0.19333"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.33539"
                        y3="1.4588"
                        z3="0.46791"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.56768"
                        y3="2.76369"
                        z3="0.92159"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.74681"
                        y3="1.59376"
                        z3="-1.19472"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.83573"
                        y3="0.08276"
                        z3="-0.99013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57661"
                        y3="2.4270"
                        z3="-0.30529"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.29709"
                        y3="-1.63334"
                        z3="0.34244"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.59728"
                        y3="-0.43676"
                        z3="0.08836"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18806"
                        y3="-0.81232"
                        z3="-1.87506"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.4236"
                        y3="-1.88476"
                        z3="1.34698"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.26982"
                        y3="-2.77062"
                        z3="0.25606"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.95426"
                        y3="0.38016"
                        z3="-0.13785"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.71545"
                        y3="-1.8311"
                        z3="0.27303"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.30898"
                        y3="-2.20951"
                        z3="-1.69294"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.07434"
                        y3="-2.72198"
                        z3="-0.62102"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.74885"
                        y3="2.04935"
                        z3="-1.10189"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.35005"
                        y3="1.82867"
                        z3="-2.19784"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.84314"
                        y3="2.30193"
                        z3="-1.36586"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.81949"
                        y3="3.44517"
                        z3="0.0442"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.69633"
                        y3="-1.40481"
                        z3="-0.66333"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.38455"
                        y3="1.55973"
                        z3="1.48264"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.09393"
                        y3="0.25411"
                        z3="0.7809"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.57533"
                        y3="-0.42092"
                        z3="-2.69505"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.99944"
                        y3="-2.77995"
                        z3="1.04988"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.1121"
                        y3="-1.0237"
                        z3="1.38949"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.01274"
                        y3="-2.05481"
                        z3="2.35772"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.76277"
                        y3="-3.69677"
                        z3="-0.09356"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.46311"
                        y3="-2.51783"
                        z3="-0.45226"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.82347"
                        y3="-2.96587"
                        z3="1.24736"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.30822"
                        y3="-2.22315"
                        z3="1.10705"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.80639"
                        y3="-2.89307"
                        z3="-2.38631"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.17036"
                        y3="-3.80466"
                        z3="-0.48133"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
               </bondArray>
               <formula concise="C 12 H 17 N 3 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.1466999999999</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/C12H17N3O3/c1-10(2)18-12(16)13-9-15(14-17)8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,17,11,12,7,9,10,8,15,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.2,16.1,17.1/rA:35OO1O1NNN2CC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s1;s8;s8;s10;s10;s1s2s5;s11;s12;s16s17;s7;s7;s9;s9;s10;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16065.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=000053055-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">000053055</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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">0.000246 0.000062 0.096663 0.029192</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.919439e-05</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">1343.9476495564</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">500</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-2.603643"
                                 y3="-0.387852"
                                 z3="0.831806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.950036"
                                 y3="0.143887"
                                 z3="-1.376875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.788933"
                                 y3="3.247884"
                                 z3="1.831918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.9011"
                                 y3="2.290607"
                                 z3="-0.193327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.335393"
                                 y3="1.458797"
                                 z3="0.467912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.567683"
                                 y3="2.763687"
                                 z3="0.921591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.74681"
                                 y3="1.593756"
                                 z3="-1.194716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.835725"
                                 y3="0.082756"
                                 z3="-0.990133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.576612"
                                 y3="2.426999"
                                 z3="-0.305291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.297093"
                                 y3="-1.633341"
                                 z3="0.342441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.597279"
                                 y3="-0.436758"
                                 z3="0.088364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.188055"
                                 y3="-0.812316"
                                 z3="-1.875057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.423597"
                                 y3="-1.884757"
                                 z3="1.34698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.269822"
                                 y3="-2.770618"
                                 z3="0.256062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.95426"
                                 y3="0.380161"
                                 z3="-0.137849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.715449"
                                 y3="-1.831104"
                                 z3="0.273031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.308982"
                                 y3="-2.209505"
                                 z3="-1.69294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.074338"
                                 y3="-2.721978"
                                 z3="-0.62102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.748851"
                                 y3="2.049348"
                                 z3="-1.10189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.350052"
                                 y3="1.828665"
                                 z3="-2.197839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.843137"
                                 y3="2.301925"
                                 z3="-1.365857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.819485"
                                 y3="3.445168"
                                 z3="0.0442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.696326"
                                 y3="-1.404812"
                                 z3="-0.663329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.384552"
                                 y3="1.559732"
                                 z3="1.482635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.093929"
                                 y3="0.254111"
                                 z3="0.780904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.575326"
                                 y3="-0.420915"
                                 z3="-2.695053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.999436"
                                 y3="-2.779954"
                                 z3="1.049877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.112104"
                                 y3="-1.023704"
                                 z3="1.389486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.012736"
                                 y3="-2.054806"
                                 z3="2.357718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.762765"
                                 y3="-3.696767"
                                 z3="-0.093557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.463108"
                                 y3="-2.517833"
                                 z3="-0.452259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.823473"
                                 y3="-2.965874"
                                 z3="1.247358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.308223"
                                 y3="-2.223154"
                                 z3="1.107046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.806386"
                                 y3="-2.893071"
                                 z3="-2.386305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.170357"
                                 y3="-3.804664"
                                 z3="-0.481334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1466999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O3/c1-10(2)18-12(16)13-9-15(14-17)8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,17,11,12,7,9,10,8,15,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.2,16.1,17.1/rA:35OO1O1NNN2CC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s1;s8;s8;s10;s10;s1s2s5;s11;s12;s16s17;s7;s7;s9;s9;s10;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.363942 0.000000 5.072314 5.237662 0.000000 4.528605 3.760076 2.242895 0.000000 2.269579 2.347342 3.094205 2.476095 0.000000 5.228788 4.951832 1.292128 1.382454 3.215029 0.000000 5.192302 3.975169 3.579690 1.484455 3.504643 2.424785 0.000000 4.821714 3.805955 4.367812 2.526466 3.751716 3.303623 1.527377 0.000000 3.650374 2.871791 2.665751 1.488211 1.452930 2.493311 2.623673 3.432762 0.000000 1.507181 2.815875 6.537622 5.771416 3.664059 6.582956 6.182068 5.573739 4.930206 0.000000 5.254016 4.812707 4.459449 3.224111 4.382134 3.463695 2.548054 1.418808 4.292977 6.019966 0.000000 4.678061 3.318151 5.512367 3.541001 4.124954 4.555563 2.562080 1.415528 4.008912 5.070299 2.445808 0.000000 2.412128 4.201581 7.331414 6.939640 4.635636 7.595026 7.525569 6.965078 6.010036 1.530137 7.278291 6.559138 0.000000 2.473963 3.356052 6.932652 5.989382 4.336587 6.767415 6.106214 5.152695 5.495207 1.534974 5.400342 4.509271 2.571692 0.000000 1.397059 1.261360 4.430454 3.435981 1.383256 4.382658 4.035802 3.896001 2.472953 2.467401 4.629799 3.783390 3.664996 3.190949 0.000000 5.539670 5.328183 5.651346 4.527456 5.222140 4.780178 3.849962 2.456086 5.413277 6.016194 1.411477 2.825800 7.219572 5.073056 5.183117 0.000000 5.000140 4.032313 6.517528 4.760905 5.011830 5.624530 3.860662 2.454762 5.194055 5.068596 2.824072 1.414188 6.496848 4.113550 4.446732 2.446708 0.000000 5.426081 4.998008 6.580914 5.165793 5.503719 5.720915 4.366001 2.838963 5.799930 5.564680 2.449270 2.450493 6.840842 4.432084 5.107477 1.415630 1.413298 0.000000 6.190987 5.077986 3.726258 2.073132 4.415210 2.449472 1.104657 2.171122 3.440333 7.225076 2.760508 3.350073 8.539213 7.089653 5.082796 4.116969 4.534357 4.842701 0.000000 5.451917 3.795134 4.309058 2.105473 3.801927 3.263813 1.104018 2.177758 2.766184 6.327279 3.451730 2.665560 7.725948 6.346536 4.154540 4.622058 4.069819 4.870246 1.790655 0.000000 3.894099 2.425381 3.712715 2.101742 2.077472 3.355249 2.690468 3.498883 1.100672 4.942317 4.631588 3.752802 6.140642 5.513324 2.536883 5.694859 5.009152 5.857136 3.610520 2.392958 0.000000 4.300649 3.767765 2.412854 2.085628 2.095558 2.633022 3.398310 4.407471 1.103539 5.658511 5.171613 5.083300 6.564675 6.386263 3.273396 6.355090 6.286760 6.844737 3.999357 3.513789 1.815441 0.000000 2.112722 2.440726 6.927582 5.917208 3.879944 6.899141 6.237108 5.737878 4.954148 1.105977 6.411836 5.067200 2.191030 2.178444 2.548931 6.493793 5.173078 5.919230 7.325562 6.186762 4.730130 5.683231 0.000000 2.388063 3.240553 2.774147 2.926983 1.020915 3.237278 4.120048 4.320443 2.145134 3.892759 4.667434 4.849641 4.595509 4.586951 2.083728 5.456273 5.616632 5.892565 4.899440 4.593068 2.992973 2.437881 4.328739 0.000000 5.733850 5.487235 3.921774 3.147212 4.600883 2.940611 2.740885 2.179223 4.401606 6.678315 1.097075 3.438568 7.836351 6.180151 5.132661 2.179290 3.921141 3.444134 2.624284 3.793842 4.929768 5.102978 7.137604 4.717400 0.000000 4.748228 2.904143 5.830882 3.703662 4.145903 4.920018 2.771694 2.179230 3.892112 5.068725 3.440342 1.095913 6.593186 4.724939 3.685081 3.921515 2.177507 3.441445 3.655760 2.430644 3.345543 4.939190 4.831456 5.021669 4.345262 0.000000 3.392570 4.872044 8.393547 7.878608 5.633019 8.595084 8.347417 7.686103 6.964927 2.170981 8.007818 7.121228 1.105097 2.842714 4.546440 7.811738 6.902506 7.268668 9.380203 8.491350 6.995433 7.565416 2.554249 5.664587 8.647569 7.118113 0.000000 2.647204 4.360584 7.298250 7.046175 4.612554 7.693037 7.782923 7.426922 5.945612 2.182252 7.840409 7.098868 1.103295 3.523482 3.778302 7.947890 7.220652 7.653183 8.800296 7.922397 6.072545 6.340914 2.522641 4.536239 8.327194 7.028063 1.792329 0.000000 2.663210 4.799601 7.172936 7.038198 4.804679 7.511419 7.687923 7.069779 6.243808 2.179706 7.173587 6.819706 1.104226 2.822604 4.048980 7.047300 6.689727 6.809587 8.633193 8.037036 6.549235 6.767491 3.106337 4.553900 7.636893 7.017863 1.791609 1.791439 0.000000 3.439554 4.130140 8.034313 7.020150 5.378892 7.843518 7.038356 6.019531 6.505736 2.175621 6.276211 5.206033 2.849016 1.105883 4.156559 5.798786 4.620508 4.962459 8.025739 7.202337 6.425576 7.402874 2.539534 5.658148 7.118636 5.351807 2.674076 3.855396 3.204249 0.000000 2.736140 2.859505 6.597927 5.364478 4.083701 6.242404 5.268774 4.234935 5.025817 2.185721 4.594550 3.458585 3.521724 1.102908 2.956087 4.296275 3.052677 3.547348 6.246740 5.463787 4.944602 6.018148 2.504122 4.514036 5.474573 3.685431 3.851069 4.351967 3.822430 1.790994 0.000000 2.725352 4.071023 6.765882 6.093395 4.519234 6.665878 6.284972 5.262152 5.748779 2.183134 5.223289 4.843200 2.817691 1.104545 3.623790 4.778999 4.362307 4.329348 7.181752 6.702854 5.961515 6.599776 3.097615 4.552924 5.896332 5.270072 3.187523 3.821952 2.618361 1.792910 1.794241 0.000000 6.196309 6.278697 6.066673 5.278186 5.960573 5.285116 4.722809 3.447264 6.221781 6.675530 2.175860 3.921545 7.742940 5.669081 6.001728 1.095749 3.440505 2.181172 4.842166 5.583362 6.620074 7.092072 7.271012 6.039324 2.507814 5.017245 8.326493 8.510015 7.428927 6.361594 5.028307 5.187063 0.000000 5.316075 4.223734 7.450170 5.629266 5.627835 6.597019 4.736655 3.444471 5.877623 5.086405 3.919791 2.176370 6.504371 4.057112 4.836400 3.441564 1.095728 2.180185 5.463552 4.756667 5.545288 6.980264 5.045590 6.292564 5.016854 2.502053 6.747423 7.264961 6.814131 4.317576 3.005319 4.486086 4.348733 0.000000 6.015814 5.776737 7.549695 6.232679 6.394949 6.743489 5.461799 3.934830 6.812522 5.940224 3.442326 3.444057 7.106969 4.618246 5.885848 2.182002 2.180479 1.095874 5.915167 5.945897 6.866874 7.859733 6.341166 6.728395 4.349699 4.346773 7.402741 8.016729 7.025159 4.949516 3.854718 4.432000 2.513735 2.514027 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H17N3O3</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="-2.355598"
                                 y3="-0.970193"
                                 z3="-0.390054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.282322"
                                 y3="-0.530257"
                                 z3="1.669741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.21782"
                                 y3="-2.909024"
                                 z3="-1.416288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.091004"
                                 y3="-1.474993"
                                 z3="0.30361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.330904"
                                 y3="-1.908088"
                                 z3="0.024627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.77097"
                                 y3="-1.904519"
                                 z3="-0.820815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.6120"
                                 y3="-0.233733"
                                 z3="0.929266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.949294"
                                 y3="1.044796"
                                 z3="0.42028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.87858"
                                 y3="-2.197256"
                                 z3="0.775983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.496521"
                                 y3="-0.063296"
                                 z3="-0.006094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.2452"
                                 y3="1.518457"
                                 z3="-0.883983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.059485"
                                 y3="1.780711"
                                 z3="1.239053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.713018"
                                 y3="-0.612257"
                                 z3="-0.754489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.129808"
                                 y3="1.379486"
                                 z3="-0.380323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.314342"
                                 y3="-1.079908"
                                 z3="0.53489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.665653"
                                 y3="2.714981"
                                 z3="-1.358031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.481284"
                                 y3="2.981573"
                                 z3="0.766252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.784595"
                                 y3="3.452657"
                                 z3="-0.531243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.692351"
                                 y3="-0.2192"
                                 z3="0.699275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.490894"
                                 y3="-0.326953"
                                 z3="2.022654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.706815"
                                 y3="-1.909352"
                                 z3="1.824356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.110187"
                                 y3="-3.273259"
                                 z3="0.696139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.622514"
                                 y3="-0.151368"
                                 z3="1.089148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.440949"
                                 y3="-2.298446"
                                 z3="-0.912272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.928085"
                                 y3="0.946385"
                                 z3="-1.524276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.803375"
                                 y3="1.409148"
                                 z3="2.237739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.60683"
                                 y3="-0.008974"
                                 z3="-0.512852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.910157"
                                 y3="-1.659802"
                                 z3="-0.469801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.549683"
                                 y3="-0.570767"
                                 z3="-1.845779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.959998"
                                 y3="2.059662"
                                 z3="-0.113634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.225377"
                                 y3="1.707085"
                                 z3="0.159206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.945255"
                                 y3="1.463313"
                                 z3="-1.46611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.902447"
                                 y3="3.074604"
                                 z3="-2.365634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.203232"
                                 y3="3.545044"
                                 z3="1.410114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.338727"
                                 y3="4.384605"
                                 z3="-0.896778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 3 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.1466999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17N3O3/c1-10(2)18-12(16)13-9-15(14-17)8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,18,16,17,11,12,7,9,10,8,15,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,14.2,16.1,17.1/rA:35OO1O1NNN2CC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s1;s8;s8;s10;s10;s1s2s5;s11;s12;s16s17;s7;s7;s9;s9;s10;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4615681 0.3286474 0.2292332</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= 10153 NPrTT= 51789 LenC2= 9219 LenP2D= 29764.</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= 214 RedAO= T EigKep= 1.08D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 205 205 205 206 206 MxSgAt= 35 MxSgA2= 35.</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">-855.873090436339</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-855.557163842948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.315926593391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.038898807345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.481734964397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-855.848543016792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.190355790553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.237473903790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.388930886998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.264937543384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027463639594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.276451377318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011513833934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277120442822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000669065504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277166260367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045817545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277171803665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005543298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277219706670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047903005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277219192027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000514644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277219868651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000676625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277220047874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277220154428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277220160424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277220160580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277220160632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.277220160613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-856.277220161</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">8.522445217432e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.686893663333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.634424271873e+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=269754527.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158932 IEndB=      158932 NGot=   939524096 MDV=   674738650</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738650 LenY=   674692413</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=  23005 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523528 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=269605916.</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= 23005 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 2.76D+02 6.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 1.50D+02 2.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 5.51D-01 8.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 2.53D-04 1.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 4.25D-08 1.89D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 2.44D-12 1.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 7.72D-16 2.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 500 with 108 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 156.10 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">158.834 -25.915 167.397 -9.975 3.218 142.074</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">243.498 -62.836 298.819 -36.840 38.170 323.921</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">PT2642.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T02:05:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.79708 -18.78037 -18.74838 -14.11396 -14.07280 -14.03608 -10.04801 -9.98639 -9.96263 -9.95650 -9.92328 -9.91239 -9.91179 -9.91127 -9.91076 -9.91051 -9.89211 -9.88758 -1.04362 -1.00646 -0.92638 -0.89262 -0.85119 -0.78318 -0.72459 -0.71232 -0.68524 -0.67908 -0.64980 -0.62702 -0.58237 -0.55201 -0.54742 -0.53696 -0.52465 -0.49362 -0.47396 -0.46651 -0.45535 -0.44526 -0.41979 -0.41626 -0.41000 -0.40320 -0.39656 -0.39075 -0.37888 -0.37405 -0.36747 -0.36522 -0.36148 -0.35152 -0.34563 -0.32917 -0.32517 -0.32262 -0.31411 -0.31306 -0.30320 -0.29116 -0.25046 -0.24783 -0.23280 -0.23272 -0.22952 -0.22708 -0.19042</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.09972 -0.04737 -0.04240 -0.01212 0.05278 0.06809 0.07746 0.08010 0.08416 0.09336 0.10273 0.10607 0.10859 0.11180 0.11663 0.12605 0.12914 0.13475 0.14427 0.14833 0.15097 0.16000 0.16470 0.16997 0.17633 0.17837 0.17988 0.18678 0.18948 0.19252 0.20480 0.21718 0.22343 0.22780 0.24806 0.25449 0.26044 0.26632 0.26901 0.27982 0.28413 0.29331 0.30077 0.30808 0.31646 0.32450 0.32929 0.33555 0.34304 0.35005 0.35388 0.36229 0.36681 0.37312 0.38003 0.38681 0.38907 0.39208 0.40537 0.41985 0.42568 0.43610 0.44799 0.45297 0.45476 0.46067 0.47116 0.48595 0.49998 0.50872 0.52417 0.54208 0.55521 0.57315 0.59318 0.60316 0.61116 0.62514 0.62777 0.64559 0.66173 0.67060 0.69382 0.70707 0.72789 0.74423 0.76367 0.79295 0.80772 0.82041 0.84119 0.85909 0.87004 0.87702 0.88790 0.90694 0.91578 0.92297 0.94135 0.94952 0.96772 0.96988 0.98518 1.00714 1.02675 1.03224 1.05077 1.06234 1.07427 1.09361 1.10247 1.11661 1.12621 1.14354 1.16663 1.17105 1.22688 1.23278 1.25941 1.27849 1.29324 1.32808 1.35397 1.40262 1.49040 1.51090 1.68073 1.70077 1.72821 22.29338 22.36288 22.47945 22.50833 22.53129 22.55012 22.60808 22.62747 22.63586 22.65292 22.67228 22.77132 31.29050 31.43860 31.48798 41.49002 41.52266 41.54792</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.302778 -0.311765 -0.281941 -0.035047 -0.336656 0.062679 -0.561941 0.493094 -0.424435 0.036959 -0.369419 -0.375328 -0.682829 -0.684083 0.343423 -0.221332 -0.241130 -0.241310 0.246999 0.226388 0.254161 0.276497 0.233807 0.346281 0.252581 0.246753 0.207770 0.232050 0.223828 0.207408 0.267042 0.219408 0.228404 0.233993 0.230472</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 N N N C C C C C C C C C C C C</array>
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