<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.4421"
                        y3="-1.1545"
                        z3="-0.0003"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.6811"
                        y3="2.5946"
                        z3="-1.0068"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.2851"
                        y3="-2.0101"
                        z3="-1.3148"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.4863"
                        y3="-2.6002"
                        z3="0.7900"/>
                  <atom elementType="N" id="a5" x3="2.2629" y3="0.6696" z3="0.1584"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.0723"
                        y3="0.5429"
                        z3="0.4689"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.8451"
                        y3="-0.6623"
                        z3="-0.0372"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.7423"
                        y3="-1.7991"
                        z3="-0.1546"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4783"
                        y3="1.7974"
                        z3="-0.3397"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0112"
                        y3="1.4212"
                        z3="-0.5740"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2769"
                        y3="-0.4281"
                        z3="-0.8185"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.6379"
                        y3="1.0864"
                        z3="0.4671"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6722"
                        y3="0.9033"
                        z3="0.6978"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1108"
                        y3="-1.5879"
                        z3="-0.2819"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.4405"
                        y3="-0.1091"
                        z3="0.9727"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.5364"
                        y3="-0.6718"
                        z3="0.0855"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.1229"
                        y3="1.3883"
                        z3="0.6037"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2170"
                        y3="0.6192"
                        z3="0.2838"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9012"
                        y3="2.2055"
                        z3="-1.2680"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.5133"
                        y3="2.6206"
                        z3="0.3869"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.0957"
                        y3="0.7047"
                        z3="-1.3932"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6974"
                        y3="-0.0857"
                        z3="-1.7730"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.2759"
                        y3="-0.8232"
                        z3="-1.0067"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.6360"
                        y3="1.8642"
                        z3="1.2392"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.1211"
                        y3="1.4971"
                        z3="-0.4290"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.6799"
                        y3="1.6753"
                        z3="1.4777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.1719"
                        y3="0.0218"
                        z3="1.1110"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.6671"
                        y3="-2.0208"
                        z3="0.6231"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.1721"
                        y3="-2.3822"
                        z3="-1.0328"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.4803"
                        y3="0.1863"
                        z3="1.1453"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0427"
                        y3="-0.4919"
                        z3="1.9205"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.6206"
                        y3="3.2583"
                        z3="-0.2986"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.0214"
                        y3="2.4226"
                        z3="0.9017"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.2535"
                        y3="0.9231"
                        z3="0.2687"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C 10 H 16 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.13139999999987</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/C10H16N4O4/c15-9(7-12-3-5-18-6-4-12)8-13-2-1-11-10(13)14(16)17/h1-2,9,15H,3-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,11,12,14,15,9,13,10,16,7,5,6,8,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:1.3,2.3,10.3,11.2,16.1,17.1/rA:34OOO1O1NNN2NCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s2s9;s5;s5;s6s10;s1s11;s1s12;s6s7s8;s6;s7s17;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;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-10326.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=000129810.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">000129810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 15 10 32 8 8 9 11 12 13 16 17 16 18 16 10 19 20 13 21 14 22 23 15 24 25 26 27 28 29 30 31 18 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4281 1.4281 1.4295 0.9725 1.2648 1.2647 1.4614 1.4695 1.4696 1.4637 1.3557 1.3552 1.3145 1.3724 1.3997 1.5326 1.0987 1.0986 1.5339 1.0936 1.5259 1.0978 1.0925 1.5261 1.096 1.0978 1.0974 1.0946 1.0969 1.0948 1.0946 1.0969 1.3751 1.0811 1.0802</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="63">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 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">14 10 9 9 11 13 13 16 16 3 3 4 5 5 5 10 10 19 2 2 2 9 9 13 5 5 5 14 14 22 5 5 5 15 15 24 6 6 6 10 10 26 1 1 1 11 11 28 1 1 1 12 12 30 6 6 7 6 6 18 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">15 32 11 12 12 16 17 17 18 4 16 16 10 19 20 19 20 20 9 13 21 13 21 21 14 22 23 22 23 23 15 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 7 8 8 18 33 33 17 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">110.8206 108.0352 110.7936 110.7969 110.0347 126.3195 124.9154 108.7645 104.756 120.4167 119.7898 119.7935 112.1246 111.5911 109.6184 109.2975 108.3944 105.5592 107.9627 108.2049 105.288 112.4965 111.6496 110.876 109.8273 110.4063 112.0823 109.4808 106.644 108.2995 109.8454 110.3437 110.2715 108.8726 109.3911 108.0784 112.3114 106.119 107.3342 110.7848 112.4128 107.5457 110.3723 109.5209 107.6521 111.6555 109.929 107.5896 110.3831 107.692 109.4909 109.9015 111.6499 107.6038 111.1466 125.1655 123.6879 104.1681 123.4641 132.3678 111.1648 121.2935 127.5417</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">15 15 15 14 14 14 32 32 32 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 16 16 3 3 4 4 5 5 5 19 19 19 20 20 20 2 2 2 9 9 9 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">14 14 14 15 15 15 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 18 18 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">11 28 29 12 30 31 9 13 21 10 19 20 10 19 20 14 22 23 14 22 23 15 24 25 15 24 25 10 26 27 10 26 27 7 8 7 8 18 33 18 33 6 8 17 34 6 7 6 7 2 13 21 2 13 21 2 13 21 6 26 27 6 26 27 6 26 27 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 7 34 7 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">59.7722 -63.5474 179.7546 -59.7302 -179.7099 63.5691 -61.3342 60.6747 179.2805 61.7752 -61.2191 -177.7907 -175.7978 61.2079 -55.3638 179.5234 58.7009 -62.1267 56.6537 -64.1688 175.0035 -179.4853 60.476 -58.849 -56.6174 -176.6562 64.0189 89.6702 -149.1407 -34.3733 -89.9961 31.193 145.9604 -179.7311 0.192 -0.0201 179.903 179.7069 -0.2699 -0.0092 -179.986 0.04 -179.8844 -0.0464 179.9764 -89.9208 89.9929 90.0689 -90.0173 177.7539 58.4303 -66.9749 -57.9666 -177.2902 57.3046 56.6122 -62.7114 171.8834 60.924 -57.5492 -177.9033 -179.8936 61.6332 -58.721 -54.0681 -172.5414 67.1045 -58.027 64.0433 -176.6283 63.3522 -174.5776 -55.2491 -179.688 -57.6177 61.7107 57.948 176.588 -64.0877 178.877 -62.483 56.8414 -63.2188 55.4212 174.7456 0.0345 -179.99 -179.9917 -0.0162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">197</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 8880 LenP2D= 29013.</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= 212 RedAO= T EigKep= 2.34D-03 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 18 out of a maximum of 197</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="96">0.00119 0.00423 0.00457 0.00502 0.00759 0.00895 0.00971 0.01032 0.01412 0.01500 0.02098 0.02163 0.02305 0.02362 0.03341 0.03448 0.04097 0.04315 0.04502 0.04765 0.04947 0.05087 0.05215 0.05339 0.05517 0.05606 0.05758 0.06261 0.06337 0.06426 0.07473 0.08588 0.08793 0.08983 0.09263 0.09313 0.09438 0.10197 0.10887 0.11523 0.11655 0.12736 0.13125 0.13295 0.15079 0.15689 0.15963 0.16196 0.16413 0.16774 0.18200 0.19834 0.21252 0.22023 0.23058 0.24402 0.24888 0.25069 0.26069 0.27905 0.28500 0.29314 0.29532 0.30719 0.31855 0.33596 0.33684 0.33859 0.33891 0.33946 0.34011 0.34052 0.34137 0.34195 0.34278 0.34344 0.34369 0.34512 0.34953 0.35071 0.35951 0.36096 0.36414 0.38325 0.40161 0.41306 0.41809 0.45335 0.47508 0.48783 0.50687 0.52230 0.54128 0.60068 0.73367 0.78036</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.83477629D-07.</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">0.00126486 0.00000067</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000067 0.00000048</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">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 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">2.78653 2.77683 2.78544 1.87604 2.47406 2.42497 2.79168 2.81854 2.81241 2.79769 2.65563 2.62463 2.55318 2.61871 2.72859 2.92752 2.11291 2.10109 2.91792 2.08098 2.90247 2.11306 2.08404 2.90733 2.09233 2.11381 2.09065 2.07887 2.09759 2.08213 2.08385 2.10101 2.65958 2.05254 2.05399 1.91308 1.90169 1.97344 1.97000 1.92475 2.27944 2.16472 1.83903 1.83101 2.16538 2.04433 2.07344 1.97488 1.97355 1.87994 1.87574 1.89025 1.86497 1.92337 1.94666 1.81204 1.93791 1.93737 1.90289 1.91519 1.93237 1.91263 1.91262 1.89279 1.89771 1.91345 1.90333 1.94731 1.91100 1.90103 1.88734 1.96125 1.87475 1.92204 1.91845 1.88510 1.90174 1.94114 1.92125 1.84197 1.90889 1.93769 1.91206 1.93959 1.84456 1.91710 1.93815 1.90979 1.91380 1.96374 2.16589 2.15344 1.86544 2.12006 2.29761 1.92552 2.11679 2.24083 1.01566 -1.10287 3.11855 -1.01928 -3.12346 1.09658 -0.80983 1.35096 -2.88565 1.29250 -0.84531 -2.90191 -2.79061 1.35477 -0.70184 -3.05715 1.11260 -0.98061 1.00198 -1.11145 3.07853 3.05191 0.95982 -1.12384 -1.00532 -3.09742 1.10211 1.58294 -2.58817 -0.51942 -1.55575 0.55632 2.62508 3.13542 -0.02198 -0.00867 3.11711 -3.13830 0.01486 0.00558 -3.12445 0.00791 -3.11800 -0.00410 3.12764 -0.23074 2.89336 2.91870 -0.24039 3.12916 0.96330 -1.15644 -0.96267 -3.12852 1.03492 1.04630 -1.11955 3.04389 1.11733 -0.96946 -3.04231 -3.01331 1.18309 -0.88976 -0.87349 -2.96028 1.25006 -1.01051 1.11522 -3.05597 1.11478 -3.04267 -0.93068 -3.09923 -0.97350 1.13850 1.02072 3.06871 -1.09942 3.10811 -1.12708 0.98798 -1.11452 0.93347 3.04853 -0.00106 -3.13191 3.12734 -0.00352</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">0.00004 0.00005 0.00002 -0.00001 0.00000 -0.00006 -0.00010 -0.00006 -0.00003 -0.00007 0.00004 -0.00003 -0.00003 -0.00001 -0.00009 0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00004 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00007 0.00008 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="187">-0.00005 -0.00006 -0.00005 -0.00002 0.00005 0.00007 -0.00016 -0.00021 -0.00015 0.00009 -0.00001 -0.00001 0.00015 -0.00003 -0.00005 0.00006 -0.00003 -0.00002 -0.00005 0.00002 0.00003 0.00002 0.00000 0.00006 -0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00017 0.00027 0.00013 -0.00008 0.00001 0.00007 -0.00009 0.00001 -0.00006 0.00005 -0.00001 0.00007 0.00008 -0.00005 -0.00008 -0.00002 -0.00001 0.00007 -0.00011 0.00004 0.00001 -0.00001 0.00000 0.00008 0.00003 0.00001 -0.00010 -0.00003 -0.00004 0.00006 0.00002 -0.00003 -0.00001 -0.00002 -0.00008 0.00014 -0.00020 0.00003 0.00003 0.00008 0.00001 0.00002 -0.00003 -0.00007 0.00001 0.00006 0.00001 -0.00002 0.00003 -0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00008 -0.00003 0.00011 0.00012 0.00003 -0.00015 -0.00006 0.00000 -0.00006 0.00003 0.00008 0.00004 -0.00016 -0.00007 -0.00011 -0.00027 -0.00026 -0.00033 0.00027 0.00029 0.00022 0.00056 0.00049 0.00046 -0.00005 -0.00011 -0.00014 -0.00050 -0.00049 -0.00052 0.00005 0.00006 0.00003 0.00148 0.00156 0.00163 0.00173 0.00181 0.00188 0.00004 0.00006 -0.00018 -0.00016 0.00012 -0.00011 0.00032 0.00008 -0.00004 -0.00006 0.00025 0.00010 -0.00080 -0.00078 -0.00101 -0.00099 -0.00041 -0.00052 -0.00054 -0.00036 -0.00047 -0.00049 -0.00045 -0.00056 -0.00058 0.00040 0.00025 0.00012 0.00047 0.00032 0.00019 0.00050 0.00036 0.00022 0.00011 0.00010 0.00014 0.00022 0.00020 0.00024 0.00013 0.00011 0.00015 -0.00008 -0.00012 -0.00011 -0.00004 -0.00009 -0.00007 -0.00009 -0.00013 -0.00011 -0.00037 -0.00020 -0.00010 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="187">0.00019 0.00022 0.00006 0.00001 -0.00004 -0.00008 -0.00022 -0.00013 -0.00007 -0.00021 0.00011 0.00000 -0.00008 0.00001 -0.00006 0.00008 -0.00006 0.00002 -0.00002 -0.00004 -0.00008 -0.00003 -0.00007 -0.00004 -0.00001 -0.00008 0.00004 0.00000 -0.00004 -0.00001 -0.00001 -0.00008 -0.00011 -0.00001 0.00000 0.00014 0.00006 0.00004 0.00020 -0.00007 0.00007 0.00003 -0.00010 0.00006 -0.00006 -0.00003 0.00009 0.00001 0.00012 0.00011 0.00003 -0.00031 0.00002 -0.00016 0.00005 0.00000 -0.00025 0.00021 0.00018 -0.00003 0.00000 0.00005 0.00009 -0.00017 0.00006 -0.00005 0.00010 -0.00007 -0.00008 0.00010 0.00000 0.00028 -0.00008 0.00010 -0.00010 -0.00004 -0.00016 0.00010 -0.00007 -0.00011 -0.00007 0.00009 0.00006 0.00009 -0.00014 -0.00009 0.00003 -0.00004 0.00015 -0.00002 -0.00022 0.00024 0.00011 0.00004 -0.00016 -0.00007 0.00010 -0.00003 -0.00059 -0.00052 -0.00049 0.00059 0.00059 0.00055 -0.00165 -0.00205 -0.00181 0.00020 0.00006 -0.00010 0.00031 0.00016 0.00000 0.00069 0.00059 0.00049 0.00045 0.00035 0.00025 -0.00059 -0.00052 -0.00054 -0.00043 -0.00037 -0.00038 -0.00246 -0.00247 -0.00267 -0.00118 -0.00119 -0.00138 0.00059 0.00114 -0.00051 0.00004 -0.00046 -0.00056 0.00055 0.00045 0.00024 -0.00029 0.00012 0.00009 -0.00051 0.00009 -0.00044 0.00016 0.00094 0.00117 0.00096 0.00113 0.00135 0.00115 0.00100 0.00123 0.00103 0.00043 0.00042 0.00070 0.00007 0.00006 0.00034 0.00029 0.00028 0.00056 0.00006 -0.00001 0.00008 0.00011 0.00004 0.00012 0.00012 0.00005 0.00014 -0.00010 -0.00019 -0.00001 -0.00005 -0.00015 0.00003 -0.00004 -0.00014 0.00004 -0.00044 -0.00040 -0.00032 -0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">0.00014 0.00016 0.00001 0.00000 0.00001 -0.00002 -0.00038 -0.00034 -0.00021 -0.00011 0.00010 -0.00001 0.00007 -0.00002 -0.00011 0.00014 -0.00009 0.00000 -0.00006 -0.00002 -0.00005 -0.00001 -0.00006 0.00002 -0.00002 -0.00010 0.00005 -0.00003 -0.00008 -0.00004 -0.00004 -0.00010 -0.00011 -0.00003 0.00000 0.00017 0.00001 0.00021 0.00047 0.00006 -0.00001 0.00004 -0.00003 -0.00002 -0.00004 -0.00009 0.00014 0.00000 0.00019 0.00019 -0.00002 -0.00039 0.00000 -0.00018 0.00012 -0.00011 -0.00021 0.00022 0.00017 -0.00002 0.00008 0.00008 0.00010 -0.00027 0.00002 -0.00008 0.00016 -0.00005 -0.00011 0.00009 -0.00002 0.00020 0.00006 -0.00010 -0.00007 -0.00001 -0.00008 0.00010 -0.00005 -0.00014 -0.00013 0.00010 0.00012 0.00010 -0.00016 -0.00007 -0.00001 -0.00005 0.00018 -0.00004 -0.00024 0.00028 0.00003 0.00002 -0.00005 0.00005 0.00013 -0.00018 -0.00065 -0.00052 -0.00055 0.00063 0.00068 0.00058 -0.00181 -0.00212 -0.00192 -0.00007 -0.00019 -0.00043 0.00058 0.00046 0.00022 0.00125 0.00108 0.00095 0.00040 0.00024 0.00011 -0.00109 -0.00101 -0.00106 -0.00039 -0.00030 -0.00036 -0.00099 -0.00092 -0.00104 0.00054 0.00061 0.00050 0.00063 0.00120 -0.00068 -0.00012 -0.00034 -0.00067 0.00087 0.00054 0.00020 -0.00036 0.00037 0.00020 -0.00131 -0.00069 -0.00146 -0.00084 0.00053 0.00065 0.00042 0.00077 0.00088 0.00066 0.00056 0.00067 0.00045 0.00083 0.00067 0.00082 0.00054 0.00038 0.00053 0.00080 0.00064 0.00079 0.00018 0.00009 0.00022 0.00033 0.00024 0.00037 0.00025 0.00017 0.00029 -0.00018 -0.00032 -0.00013 -0.00010 -0.00023 -0.00004 -0.00013 -0.00027 -0.00008 -0.00080 -0.00061 -0.00042 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">2.78666 2.77699 2.78545 1.87603 2.47408 2.42496 2.79130 2.81820 2.81220 2.79758 2.65573 2.62462 2.55325 2.61870 2.72847 2.92766 2.11282 2.10109 2.91786 2.08096 2.90242 2.11305 2.08398 2.90735 2.09231 2.11371 2.09070 2.07885 2.09751 2.08209 2.08382 2.10090 2.65947 2.05251 2.05399 1.91325 1.90171 1.97365 1.97047 1.92481 2.27942 2.16476 1.83900 1.83099 2.16534 2.04424 2.07358 1.97488 1.97374 1.88013 1.87571 1.88986 1.86497 1.92320 1.94678 1.81193 1.93771 1.93759 1.90306 1.91517 1.93245 1.91271 1.91272 1.89252 1.89773 1.91336 1.90349 1.94726 1.91090 1.90112 1.88732 1.96145 1.87481 1.92194 1.91838 1.88509 1.90166 1.94124 1.92120 1.84183 1.90875 1.93779 1.91218 1.93970 1.84440 1.91703 1.93814 1.90974 1.91398 1.96370 2.16566 2.15372 1.86548 2.12008 2.29756 1.92557 2.11692 2.24065 1.01501 -1.10339 3.11800 -1.01865 -3.12279 1.09716 -0.81164 1.34884 -2.88757 1.29243 -0.84550 -2.90234 -2.79003 1.35522 -0.70162 -3.05591 1.11368 -0.97965 1.00238 -1.11121 3.07864 3.05082 0.95881 -1.12490 -1.00571 -3.09772 1.10175 1.58195 -2.58909 -0.52045 -1.55521 0.55694 2.62558 3.13605 -0.02079 -0.00935 3.11699 -3.13864 0.01419 0.00645 -3.12391 0.00811 -3.11835 -0.00373 3.12783 -0.23205 2.89267 2.91724 -0.24123 3.12969 0.96395 -1.15602 -0.96190 -3.12764 1.03558 1.04686 -1.11887 3.04434 1.11815 -0.96879 -3.04149 -3.01277 1.18347 -0.88923 -0.87269 -2.95964 1.25085 -1.01034 1.11531 -3.05575 1.11510 -3.04243 -0.93031 -3.09898 -0.97333 1.13879 1.02054 3.06839 -1.09954 3.10802 -1.12731 0.98794 -1.11465 0.93320 3.04845 -0.00186 -3.13252 3.12692 -0.00374</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">0.000096 0.000022 0.006014 0.001265</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">-3.518821e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">14 15 10 32 8 8 9 11 12 13 16 17 16 18 16 10 19 20 13 21 14 22 23 15 24 25 26 27 28 29 30 31 18 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4746 1.4694 1.474 0.9928 1.3092 1.2832 1.4773 1.4915 1.4883 1.4805 1.4053 1.3889 1.3511 1.3858 1.4439 1.5492 1.1181 1.1118 1.5441 1.1012 1.5359 1.1182 1.1028 1.5385 1.1072 1.1186 1.1063 1.1001 1.11 1.1018 1.1027 1.1118 1.4074 1.0862 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">14 10 9 9 11 13 13 16 16 3 3 4 5 5 5 10 10 19 2 2 2 9 9 13 5 5 5 14 14 22 5 5 5 15 15 24 6 6 6 10 10 26 1 1 1 11 11 28 1 1 1 12 12 30 6 6 7 6 6 18 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">15 32 11 12 12 16 17 17 18 4 16 16 10 19 20 19 20 20 9 13 21 13 21 21 14 22 23 22 23 23 15 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 7 8 8 18 33 33 17 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">109.6113 108.959 113.0698 112.8727 110.2799 130.6021 124.0292 105.3685 104.9094 124.0672 117.1317 118.7994 113.1522 113.0759 107.7124 107.4718 108.3034 106.855 110.2012 111.5353 103.8223 111.0343 111.003 109.0273 109.7325 110.7167 109.5854 109.5852 108.4488 108.7308 109.6323 109.0528 111.5724 109.4925 108.921 108.1366 112.3715 107.4152 110.1247 109.9193 108.0084 108.9619 111.2189 110.0793 105.5372 109.3711 111.0212 109.5527 111.1305 105.6854 109.8415 111.0477 109.4229 109.6524 112.5138 124.0965 123.3832 106.8821 121.4706 131.6432 110.3241 121.2832 128.3899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">15 15 15 14 14 14 32 32 32 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 16 16 3 3 4 4 5 5 5 19 19 19 20 20 20 2 2 2 9 9 9 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">14 14 14 15 15 15 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 16 16 18 18 16 16 16 16 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">11 28 29 12 30 31 9 13 21 10 19 20 10 19 20 14 22 23 14 22 23 15 24 25 15 24 25 10 26 27 10 26 27 7 8 7 8 18 33 18 33 6 8 17 34 6 7 6 7 2 13 21 2 13 21 2 13 21 6 26 27 6 26 27 6 26 27 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 7 34 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">58.1929 -63.19 178.6798 -58.4002 -178.9612 62.8293 -46.3997 77.4046 -165.3354 74.055 -48.4324 -166.2671 -159.8903 77.6223 -40.2123 -175.162 63.7471 -56.1846 57.4095 -63.6813 176.387 174.8618 54.9936 -64.3913 -57.6008 -177.469 63.1461 90.6958 -148.2914 -29.7603 -89.1379 31.8749 150.406 179.6464 -1.2596 -0.4965 178.5975 -179.8112 0.8513 0.3198 -179.0178 0.4534 -178.6481 -0.2352 179.2005 -13.2206 165.7771 167.229 -13.7733 179.2874 55.1932 -66.2592 -55.1569 -179.2511 59.2965 59.9488 -64.1453 174.4023 64.018 -55.5462 -174.3115 -172.65 67.7858 -50.9795 -50.0471 -169.6113 71.6234 -57.8982 63.8976 -175.0941 63.8721 -174.3321 -53.3238 -177.5731 -55.7772 65.2311 58.4827 175.824 -62.9919 178.0818 -64.5769 56.6072 -63.8575 53.4837 174.6679 -0.0607 -179.4454 179.1832</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.4421"
                                 y3="-1.1545"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.6811"
                                 y3="2.5946"
                                 z3="-1.0068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.2851"
                                 y3="-2.0101"
                                 z3="-1.3148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.4863"
                                 y3="-2.6002"
                                 z3="0.7900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="2.2629" y3="0.6696" z3="0.1584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.0723"
                                 y3="0.5429"
                                 z3="0.4689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.8451"
                                 y3="-0.6623"
                                 z3="-0.0372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.7423"
                                 y3="-1.7991"
                                 z3="-0.1546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.4783"
                                 y3="1.7974"
                                 z3="-0.3397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0112"
                                 y3="1.4212"
                                 z3="-0.5740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.2769"
                                 y3="-0.4281"
                                 z3="-0.8185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.6379"
                                 y3="1.0864"
                                 z3="0.4671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6722"
                                 y3="0.9033"
                                 z3="0.6978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.1108"
                                 y3="-1.5879"
                                 z3="-0.2819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.4405"
                                 y3="-0.1091"
                                 z3="0.9727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.5364"
                                 y3="-0.6718"
                                 z3="0.0855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.1229"
                                 y3="1.3883"
                                 z3="0.6037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.2170"
                                 y3="0.6192"
                                 z3="0.2838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.9012"
                                 y3="2.2055"
                                 z3="-1.2680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.5133"
                                 y3="2.6206"
                                 z3="0.3869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.0957"
                                 y3="0.7047"
                                 z3="-1.3932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.6974"
                                 y3="-0.0857"
                                 z3="-1.7730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.2759"
                                 y3="-0.8232"
                                 z3="-1.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.6360"
                                 y3="1.8642"
                                 z3="1.2392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.1211"
                                 y3="1.4971"
                                 z3="-0.4290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.6799"
                                 y3="1.6753"
                                 z3="1.4777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.1719"
                                 y3="0.0218"
                                 z3="1.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.6671"
                                 y3="-2.0208"
                                 z3="0.6231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.1721"
                                 y3="-2.3822"
                                 z3="-1.0328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.4803"
                                 y3="0.1863"
                                 z3="1.1453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.0427"
                                 y3="-0.4919"
                                 z3="1.9205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.6206"
                                 y3="3.2583"
                                 z3="-0.2986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.0214"
                                 y3="2.4226"
                                 z3="0.9017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.2535"
                                 y3="0.9231"
                                 z3="0.2687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.13139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N4O4/c15-9(7-12-3-5-18-6-4-12)8-13-2-1-11-10(13)14(16)17/h1-2,9,15H,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,11,12,14,15,9,13,10,16,7,5,6,8,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:1.3,2.3,10.3,11.2,16.1,17.1/rA:34OOO1O1NNN2NCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s2s9;s5;s5;s6s10;s1s11;s1s12;s6s7s8;s6;s7s17;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.427750 0.000000 5.938079 4.654347 0.000000 6.153093 5.555428 2.195195 0.000000 2.846303 3.705462 4.683953 5.014680 0.000000 6.748238 2.884892 3.212332 3.213344 4.348152 0.000000 8.301886 4.643104 3.162661 3.162855 6.254589 2.202604 0.000000 6.219817 4.599673 1.264760 1.264740 4.715302 2.445939 2.393296 0.000000 4.196786 2.396572 4.804608 5.422542 1.461381 3.851541 5.871986 4.831287 0.000000 5.157154 1.429497 3.742058 4.502739 2.484243 2.489985 4.415900 3.690663 1.532581 0.000000 2.425943 4.233431 3.928980 4.633246 1.469515 4.638511 6.176096 4.298183 2.412439 2.934806 0.000000 2.426280 4.806330 6.082714 6.320816 1.469572 5.736007 7.701140 6.136707 2.412534 3.787999 2.408069 0.000000 5.556793 2.401299 3.593620 3.598023 2.993389 1.463750 3.613672 3.028971 2.549602 1.533862 3.573371 4.320152 0.000000 1.428108 5.691862 4.535314 4.827737 2.451348 5.654072 7.021478 4.859361 3.758810 4.329841 1.525931 2.826785 4.634326 0.000000 1.428143 6.120392 6.452050 6.431634 2.451816 6.564715 8.365231 6.507989 3.759224 4.934855 2.826893 1.526112 5.219217 2.351377 0.000000 6.995700 3.912113 2.306001 2.306026 4.983769 1.355684 1.314474 1.399660 4.732395 3.362418 4.903515 6.431086 2.516166 5.732808 7.055557 0.000000 8.003741 3.164057 4.313615 4.315240 5.451758 1.355224 2.266558 3.555361 4.714701 3.348230 5.871950 6.768916 2.500002 6.964271 7.719028 2.203753 0.000000 8.843457 4.250934 4.250268 4.251764 6.481309 2.154025 1.372440 3.487766 5.849218 4.388246 6.669531 7.870917 3.580184 7.673849 8.715349 2.128478 1.375102 0.000000 4.399186 2.624480 5.284504 6.229388 2.127071 4.644326 6.539045 5.527348 1.098695 2.160755 2.697971 2.697978 3.490341 4.101879 4.101970 5.459223 5.423344 6.508210 0.000000 4.793660 2.599705 5.671879 6.034637 2.102502 4.144887 6.298392 5.515968 1.098559 2.148998 3.366102 2.621856 2.796818 4.550909 4.045111 5.227888 4.802074 6.070632 1.749705 0.000000 5.097884 2.015867 2.964955 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="2.253691"
                                 y3="0.664569"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="N"
                                 id="a6"
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                                 z3="0.584034">
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                              </property>
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                           <atom elementType="N"
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                           <atom elementType="N"
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                           </atom>
                           <atom elementType="C"
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                                 z3="-1.059458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.574733"
                                 y3="1.074014"
                                 z3="0.503584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.615042"
                                 y3="1.002323"
                                 z3="0.694613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.154145"
                                 y3="-1.610718"
                                 z3="-0.423985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.279698"
                                 y3="-0.14733"
                                 z3="1.118652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.532061"
                                 y3="-0.745185"
                                 z3="0.312607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.124396"
                                 y3="1.353234"
                                 z3="0.741832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.260828"
                                 y3="0.541436"
                                 z3="0.567921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.802189"
                                 y3="2.17016"
                                 z3="-1.548316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.595284"
                                 y3="2.649534"
                                 z3="0.164769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.244972"
                                 y3="0.733078"
                                 z3="-1.425802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.013365"
                                 y3="-0.044689"
                                 z3="-1.936775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.439334"
                                 y3="-0.755341"
                                 z3="-1.411462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.418537"
                                 y3="1.842755"
                                 z3="1.284966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.232163"
                                 y3="1.511398"
                                 z3="-0.288696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.599286"
                                 y3="1.825664"
                                 z3="1.433408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.030266"
                                 y3="0.187107"
                                 z3="1.054065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.521807"
                                 y3="-2.040365"
                                 z3="0.380778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.371717"
                                 y3="-2.38632"
                                 z3="-1.175718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.292803"
                                 y3="0.113983"
                                 z3="1.466992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.678304"
                                 y3="-0.530641"
                                 z3="1.971592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.472368"
                                 y3="3.479467"
                                 z3="-0.641453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.020252"
                                 y3="2.414677"
                                 z3="0.947321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.308291"
                                 y3="0.828654"
                                 z3="0.609525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.13139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N4O4/c15-9(7-12-3-5-18-6-4-12)8-13-2-1-11-10(13)14(16)17/h1-2,9,15H,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,11,12,14,15,9,13,10,16,7,5,6,8,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:1.3,2.3,10.3,11.2,16.1,17.1/rA:34OOO1O1NNN2NCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s2s9;s5;s5;s6s10;s1s11;s1s12;s6s7s8;s6;s7s17;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.652596 0.000000 4.947534 4.501570 0.000000 6.988559 6.058463 2.289752 0.000000 2.903569 3.805342 3.597573 5.866723 0.000000 6.725615 3.020735 2.841429 3.645984 4.316734 0.000000 8.361281 4.858012 3.596038 2.818492 6.310796 2.292233 0.000000 6.222547 4.834544 1.309218 1.283241 4.733758 2.516890 2.461127 0.000000 4.308648 2.479847 4.013789 6.168793 1.477293 3.871247 5.991898 4.926527 0.000000 5.322826 1.473989 3.260029 5.124241 2.526257 2.513203 4.550853 3.856026 1.549177 0.000000 2.484518 4.460178 3.268901 5.511178 1.491506 4.830929 6.465859 4.544318 2.476649 3.157755 0.000000 2.481161 4.926362 4.939582 7.178547 1.488264 5.616214 7.683797 6.092560 2.471124 3.831318 2.445053 0.000000 5.570112 2.495553 2.855472 4.438714 2.982001 1.480475 3.735890 3.179142 2.549773 1.544097 3.787739 4.194740 0.000000 1.474567 5.867029 3.610844 5.639622 2.475996 5.685872 7.124992 4.904588 3.815242 4.471041 1.535923 2.871422 4.720806 0.000000 1.469437 6.223326 5.148243 7.250970 2.473962 6.353661 8.226465 6.341990 3.812415 4.961654 2.871545 1.538495 5.045789 2.405848 0.000000 7.014584 4.114511 2.350127 2.348788 5.001948 1.405299 1.351087 1.443907 4.816501 3.480093 5.156676 6.374864 2.621960 5.798676 6.885289 0.000000 8.034175 3.288428 4.171186 4.551799 5.478949 1.388895 2.292569 3.618822 4.785231 3.377978 6.099289 6.709176 2.534211 7.040185 7.564013 2.222263 0.000000 8.910615 4.429560 4.491054 4.150023 6.544549 2.246124 1.385763 3.568702 5.965698 4.485526 6.950011 7.853903 3.676986 7.784437 8.585936 2.170073 1.407387 0.000000 4.615445 2.663798 4.682541 6.827141 2.174251 4.668686 6.661093 5.620249 1.118103 2.165688 2.705165 2.924678 3.498226 4.169765 4.315267 5.545087 5.493941 6.625057 0.000000 4.809643 2.713058 4.824670 6.902232 2.101915 4.205744 6.456992 5.636611 1.111848 2.172100 3.404191 2.552504 2.807058 4.574541 3.992295 5.346114 4.928363 6.237038 1.790886 0.000000 5.324330 2.039826 2.740496 4.555492 2.855107 2.685462 4.298030 3.365835 2.198978 1.101209 2.932241 4.292891 2.169240 4.248648 5.265169 3.230805 3.657090 4.487623 2.504214 3.096653 0.000000 2.774744 4.738459 4.216784 6.407802 2.157515 5.654234 7.286996 5.460050 2.786478 3.662664 1.118183 2.742623 4.602800 2.181925 3.309042 6.025128 6.841143 7.715629 2.554095 3.699497 3.388625 0.000000 3.421569 4.099884 2.439234 4.613557 2.131569 4.191964 5.591964 3.665778 2.703510 2.804788 1.102829 3.402040 3.427155 2.155772 3.852119 4.329491 5.469039 6.171826 2.951093 3.755263 2.247773 1.805147 0.000000 3.430731 4.923313 5.452798 7.615058 2.125248 5.632745 7.815168 6.479670 2.681211 3.991768 3.402829 1.107211 4.162283 3.862239 2.174787 6.561442 6.583661 7.821779 3.278302 2.286916 4.690516 3.755825 4.235336 0.000000 2.762191 5.218232 5.680452 7.961792 2.165718 6.383048 8.449305 6.871757 2.798250 4.300331 2.750295 1.118583 4.972066 3.305758 2.175837 7.156008 7.430071 8.591013 2.815205 2.907596 4.684392 2.573526 3.768104 1.802275 0.000000 6.048224 2.722130 3.891680 5.349329 3.417090 2.096707 4.332646 4.136597 2.858540 2.184536 4.516873 4.341887 1.106326 5.417275 5.272216 3.406035 2.660385 3.975575 3.844014 2.665397 3.081293 5.282764 4.348660 4.020600 5.138803 0.000000 4.741876 3.422143 2.317474 4.107972 2.526244 2.126673 4.096737 2.908270 2.689834 2.155164 3.252501 3.694980 1.100093 3.895564 4.263061 2.825677 3.377756 4.333056 3.720833 3.050192 2.554130 4.230571 2.992073 3.778209 4.605723 1.795858 0.000000 2.128452 5.960305 3.043302 4.913716 2.751501 5.219562 6.530884 4.255064 4.096649 4.495559 2.173041 3.289847 4.381354 1.109996 2.686675 5.217635 6.597460 7.259811 4.686979 4.785421 4.314021 3.097644 2.456655 4.086600 3.998566 5.078920 3.409211 0.000000 2.063673 6.551528 4.002210 5.818171 3.440056 6.374414 7.579411 5.257363 4.649886 5.202963 2.187959 3.851647 5.556553 1.101816 3.331912 6.305793 7.736972 8.358695 4.833607 5.505674 4.782638 2.488143 2.539640 4.893080 4.088934 6.349583 4.770718 1.806851 0.000000 2.061896 7.092097 6.247310 8.326619 3.439294 7.372644 9.290886 7.433376 4.647624 5.915151 3.856409 2.191251 6.023981 3.335303 1.102727 7.956084 8.538784 9.605359 5.050182 4.668667 6.278415 4.099590 4.887786 2.556299 2.481969 6.135771 5.279219 3.674166 4.114122 0.000000 2.122356 6.317287 4.805976 6.745356 2.743912 5.955477 7.746521 5.891926 4.089114 4.993053 3.280881 2.177313 4.734286 2.679571 1.111805 6.431710 7.165055 8.133231 4.817041 4.209167 5.341476 3.994198 4.063069 2.484339 3.096060 4.913205 3.829516 2.479404 3.666484 1.810185 0.000000 6.851860 0.992757 5.205171 6.824675 3.963523 3.544411 5.526800 5.573502 2.558983 2.027078 4.874359 4.845239 2.818098 6.253708 6.231674 4.795858 3.669823 4.944395 2.776742 2.369381 2.865234 5.123268 4.709684 4.639941 5.111784 2.656355 3.737253 6.362278 7.033483 7.000659 6.335380 0.000000 8.357291 3.075992 4.990058 5.602044 5.644838 2.164227 3.357266 4.603458 4.763513 3.495863 6.459141 6.744487 2.800651 7.497163 7.738379 3.259742 1.086155 2.278597 5.435433 4.687293 4.020157 7.125379 5.958253 6.472951 7.412231 2.538562 3.778773 7.133217 8.271284 8.641189 7.388821 3.185858 0.000000 9.995137 5.196755 5.540124 4.968196 7.592121 3.306860 2.160093 4.549052 6.937229 5.447095 8.011340 8.887043 4.697232 8.867440 9.650973 3.205087 2.249908 1.086924 7.550817 7.153513 5.457919 8.746218 7.219686 8.811478 9.606934 4.883394 5.395312 8.342303 9.426860 10.659700 9.190309 5.654901 2.804406 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6995840 0.2459105 0.1973067</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= 208 209 210 210 210 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 8843 LenP2D= 28834.</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= 212 RedAO= T EigKep= 2.57D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34.</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">-908.836067232279</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-908.890065840662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053998608384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-908.940511959344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050446118682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.777403759963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.163108199382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.203513228333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.426109468371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.208026125986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004512897653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.227627864841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019601738855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.258256631110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030628766269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.259634076736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001377445627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.259936572737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000302496001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.259951721618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015148880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.260017205985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065484367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.260016735031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000470954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.260017613395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000878364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.260017491252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000122143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.260017705951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.260017749709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.260017750310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.260017750309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.260017750291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-909.260017750</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">9.066869810070e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.957668545123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.725583105846e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.64262335e-01 2.54349705e+00 1.15811578e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027416856 -0.013272526 -0.011397935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015968964 0.009960286 -0.024519409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008764140 0.006880586 -0.040220338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000366374 -0.014671973 0.036938065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007199113 0.001464835 0.007897940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055517720 0.006244008 0.007850050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028859681 -0.020388121 -0.008826695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021504640 -0.023207432 -0.002098392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003377627 -0.006662019 0.005763124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006571444 -0.001781032 0.007372873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000050319 -0.012678311 0.006179793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000273636 -0.003895365 0.011153227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188905 -0.009631184 0.004068532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009557964 -0.004778501 -0.008397445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005156434 0.012199018 0.006347741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018692237 0.014842853 0.001162099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013407970 0.017618480 0.002996990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034692432 0.008933565 -0.000312477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000989937 0.003983322 -0.013097668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000729646 0.004167593 0.007649288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001868059 -0.002773715 -0.003439603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004776540 0.002170867 -0.012125543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008367777 0.000193400 -0.001229870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002383119 0.005610543 0.004269807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008127149 0.004594826 -0.009910231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005427403 0.004468872 0.003251233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008277239 -0.002405399 0.001616565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007771923 -0.001182113 0.007824626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002876631 -0.003236844 -0.004097553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006458185 -0.000125312 -0.001356217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006952726 -0.000112422 0.008921652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000471499 0.015460647 0.009949464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000807394 0.001869060 0.000239160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004919751 0.000139508 -0.000422852</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055517720</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012511252</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">-909.296261692859</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296295989754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034296894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296295669970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000319783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296295882594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296296074467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296296347691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296296377981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296296378090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296296378069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296296378060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-909.296296378</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">9.053134211077e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.920904234736e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708559872753e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 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="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.053134211077D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5079.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 04:01:46 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.219144 -0.394372 -0.168080 -0.156459 -0.082587 -0.068330 -0.025953 0.050211 -0.407272 -0.119270 -0.375070 -0.352676 -0.471873 -0.342543 -0.332886 0.179647 -0.170005 -0.328896 0.238923 0.195883 0.291339 0.214574 0.227531 0.214454 0.202456 0.232749 0.270642 0.199609 0.228913 0.221340 0.196540 0.322676 0.264214 0.263715</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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                               delimiter="|"
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                               size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13243 0.85935 0.95010 0.90146 1.07542 1.16142 1.16403 0.31636 0.34851 0.33559 1.13238 0.85943 0.94869 0.91597 1.23559 0.96359 1.23081 0.47361 0.20952 0.45392 1.13273 0.85886 0.98273 0.94993 0.87876 1.35200 1.06254 0.18718 0.45457 0.39155 1.13279 0.85877 0.99659 0.93337 1.26469 0.95846 1.05286 0.37869 0.22582 0.36157 1.15940 0.83090 0.82846 0.76234 0.97937 0.94341 1.08570 0.16112 0.11701 0.25371 1.15926 0.83100 0.84030 0.67563 1.00004 0.97605 1.09294 0.08885 0.05991 0.38886 1.15987 0.83022 0.89961 0.75685 0.97404 1.06012 0.85757 0.07308 0.14348 0.27359 1.15963 0.83056 0.89400 0.61856 0.96401 0.97910 0.98056 0.07203 0.12293 0.30120 1.17435 0.81414 0.73256 0.64221 0.85240 0.84328 0.93587 0.05972 0.11907 0.20557 1.17447 0.81401 0.74661 0.53969 0.84927 0.79039 0.89657 0.02952 0.10769 0.15603 1.17431 0.81418 0.73264 0.62302 0.95041 0.84146 0.84962 0.17291 0.06053 0.12592 1.17434 0.81419 0.73471 0.60606 0.81826 0.89934 0.91508 0.09120 0.12533 0.16552 1.17431 0.81418 0.73786 0.64538 0.76784 0.95853 0.91862 0.05831 0.22809 0.11045 1.17440 0.81414 0.74494 0.61828 0.76018 0.90370 0.92442 0.08915 0.12801 0.17560 1.17440 0.81415 0.74395 0.61303 0.95761 0.79943 0.83067 0.18861 0.07486 0.11517 1.17424 0.81446 0.77680 0.20016 0.86248 0.79214 0.92631 0.04634 0.03293 0.19587 1.17440 0.81423 0.77180 0.42991 0.83398 0.93368 0.82130 -0.02057 0.12425 0.23169 1.17437 0.81427 0.76575 0.49851 0.96515 0.82689 0.81173 0.14861 0.06137 0.23170 0.50898 0.26169 0.51381 0.30432 0.51651 0.21158 0.51002 0.28770 0.51364 0.24542 0.51444 0.28084 0.50964 0.29207 0.51243 0.27702 0.49981 0.20419 0.51112 0.27723 0.51528 0.26582 0.51556 0.26952 0.51186 0.29732 0.48976 0.18263 0.50964 0.22245 0.51105 0.22326</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.244659 -0.423500 -0.250853 -0.163618 -0.121420 -0.112838 -0.028435 0.077438 -0.379159 -0.104251 -0.345002 -0.344019 -0.413569 -0.332829 -0.311887 0.178265 -0.114673 -0.298350 0.229325 0.181862 0.271916 0.202277 0.240941 0.204719 0.198281 0.210541 0.296006 0.211647 0.218900 0.214922 0.190816 0.327606 0.267912 0.265689</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">5.56646008e-01 3.01517894e+00 8.99210448e-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">1.4149 7.6638 2.2856</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1216</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.0896 -109.0513 -104.9436</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.2978 -2.5679 7.3816</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.7281 2.3102 6.4179 -5.2978 -2.5679 7.3816</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.7961 60.6918 -13.7620 11.8287 89.6589 16.2936 4.3695 -14.2270 8.1018 -7.2520</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5318.5160 -1516.4594 -424.0170 -29.5244 130.6365 -103.4873 67.0124 93.7120 39.8411 -1194.8671 -884.0791 -337.5845 61.1781 -5.4779 5.1732</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">-909.2962964</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.677E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.075E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.4891154,1.7175703,4.7715451,-3.938799,-1.9091607,5.4880046</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.556646 3.0151789 0.8992104</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="4.46446349"
                        y3="-1.21033191"
                        z3="0.12108742">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000046217 -0.000071119 -0.000001641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026423 0.000046790 -0.000020380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007525 0.000014803 -0.000007301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000038093 0.000052334 -0.000005379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018011 0.000054989 -0.000093974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000088347 0.000052108 0.000093472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000029494 0.000063457 -0.000033261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000068167 0.000028154 0.000007726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000108881 -0.000079995 0.000024401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013043 -0.000071645 0.000026426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012273 0.000052230 0.000037051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002610 -0.000018072 -0.000023305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000059112 -0.000001696 -0.000045943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000106730 -0.000021064 -0.000059297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030359 0.000067581 0.000095538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000031283 -0.000146093 -0.000048160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015110 -0.000038806 -0.000040660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000028579 0.000008101 0.000036651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008512 0.000005647 0.000038568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000035690 0.000003265 0.000006743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000024225 0.000028348 0.000005532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008283 0.000002378 0.000012873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000027170 -0.000010484 0.000014549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017031 -0.000017027 0.000000883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000032978 -0.000017423 0.000025339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015764 0.000008168 0.000015552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000014306 0.000007455 0.000001797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000014903 0.000011433 -0.000023292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010522 0.000013256 0.000002878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004411 -0.000018482 -0.000027601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000015371 -0.000008346 -0.000043097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000011605 -0.000013766 0.000020969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000005595 -0.000006086 -0.000016267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000007010 0.000019609 0.000022609</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.78077209"
                        y3="2.68106374"
                        z3="-1.14444822"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.44807372"
                        y3="-1.70634626"
                        z3="-0.19361697"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.27296955"
                        y3="-3.06592153"
                        z3="0.05990973"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.25369071"
                        y3="0.66456857"
                        z3="-0.04608151"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.01477769"
                        y3="0.53294327"
                        z3="0.58403401"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.88296852"
                        y3="-0.76544717"
                        z3="0.30407426"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.7183571"
                        y3="-1.90876139"
                        z3="0.05022987"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.46155152"
                        y3="1.80629197"
                        z3="-0.5474567"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.05244527"
                        y3="1.49641261"
                        z3="-0.65579216"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.42780813"
                        y3="-0.41586726"
                        z3="-1.05945833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.5747329"
                        y3="1.07401424"
                        z3="0.50358433"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.61504158"
                        y3="1.00232262"
                        z3="0.69461321"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15414457"
                        y3="-1.61071771"
                        z3="-0.42398522"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.27969813"
                        y3="-0.14733005"
                        z3="1.11865153"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.53206079"
                        y3="-0.74518463"
                        z3="0.31260679"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.12439562"
                        y3="1.35323383"
                        z3="0.74183184"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.26082801"
                        y3="0.5414364"
                        z3="0.56792147"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.80218933"
                        y3="2.1701598"
                        z3="-1.54831643"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.59528357"
                        y3="2.64953372"
                        z3="0.16476939"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2449723"
                        y3="0.73307777"
                        z3="-1.42580183"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.01336544"
                        y3="-0.04468912"
                        z3="-1.93677451"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.43933363"
                        y3="-0.75534147"
                        z3="-1.41146157"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.4185368"
                        y3="1.84275516"
                        z3="1.28496591"/>
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                        id="a25"
                        x3="4.23216269"
                        y3="1.51139827"
                        z3="-0.2886962"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.59928558"
                        y3="1.82566374"
                        z3="1.4334083"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.03026628"
                        y3="0.18710702"
                        z3="1.05406482"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.5218071"
                        y3="-2.04036491"
                        z3="0.38077751"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.37171681"
                        y3="-2.38632"
                        z3="-1.17571803"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.29280318"
                        y3="0.11398257"
                        z3="1.46699226"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.67830368"
                        y3="-0.53064075"
                        z3="1.97159198"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.47236753"
                        y3="3.47946739"
                        z3="-0.6414527"/>
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                        id="a33"
                        x3="-3.02025205"
                        y3="2.41467719"
                        z3="0.94732059"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.30829056"
                        y3="0.8286543"
                        z3="0.60952517"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.13139999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16N4O4/c15-9(7-12-3-5-18-6-4-12)8-13-2-1-11-10(13)14(16)17/h1-2,9,15H,3-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,11,12,14,15,9,13,10,16,7,5,6,8,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:1.3,2.3,10.3,11.2,16.1,17.1/rA:34OOO1O1NNN2NCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s2s9;s5;s5;s6s10;s1s11;s1s12;s6s7s8;s6;s7s17;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H16N4O4)]</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="4.46446"
                        y3="-1.21033"
                        z3="0.12109"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.78077"
                        y3="2.68106"
                        z3="-1.14445"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.44807"
                        y3="-1.70635"
                        z3="-0.19362"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.27297"
                        y3="-3.06592"
                        z3="0.05991"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.25369"
                        y3="0.66457"
                        z3="-0.04608"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.01478"
                        y3="0.53294"
                        z3="0.58403"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.88297"
                        y3="-0.76545"
                        z3="0.30407"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.71836"
                        y3="-1.90876"
                        z3="0.05023"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.46155"
                        y3="1.80629"
                        z3="-0.54746"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.05245"
                        y3="1.49641"
                        z3="-0.65579"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.42781"
                        y3="-0.41587"
                        z3="-1.05946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.57473"
                        y3="1.07401"
                        z3="0.50358"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.61504"
                        y3="1.00232"
                        z3="0.69461"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15415"
                        y3="-1.61072"
                        z3="-0.42399"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2797"
                        y3="-0.14733"
                        z3="1.11865"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.53206"
                        y3="-0.74519"
                        z3="0.31261"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.1244"
                        y3="1.35323"
                        z3="0.74183"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.26083"
                        y3="0.54144"
                        z3="0.56792"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.80219"
                        y3="2.17016"
                        z3="-1.54832"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.59528"
                        y3="2.64953"
                        z3="0.16477"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.24497"
                        y3="0.73308"
                        z3="-1.4258"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.01336"
                        y3="-0.04469"
                        z3="-1.93678"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.43933"
                        y3="-0.75534"
                        z3="-1.41146"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.41854"
                        y3="1.84276"
                        z3="1.28497"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.23216"
                        y3="1.5114"
                        z3="-0.2887"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.59929"
                        y3="1.82566"
                        z3="1.43341"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.03027"
                        y3="0.18711"
                        z3="1.05407"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.52181"
                        y3="-2.04036"
                        z3="0.38078"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.37172"
                        y3="-2.38632"
                        z3="-1.17572"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.2928"
                        y3="0.11398"
                        z3="1.46699"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.6783"
                        y3="-0.53064"
                        z3="1.97159"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.47237"
                        y3="3.47947"
                        z3="-0.64145"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.02025"
                        y3="2.41468"
                        z3="0.94732"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.30829"
                        y3="0.82865"
                        z3="0.60953"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C 10 H 16 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.13139999999987</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/C10H16N4O4/c15-9(7-12-3-5-18-6-4-12)8-13-2-1-11-10(13)14(16)17/h1-2,9,15H,3-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,11,12,14,15,9,13,10,16,7,5,6,8,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:1.3,2.3,10.3,11.2,16.1,17.1/rA:34OOO1O1NNN2NCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s2s9;s5;s5;s6s10;s1s11;s1s12;s6s7s8;s6;s7s17;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;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-11276.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=000129810-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">000129810</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000150 0.000052 0.028431 0.009608</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.784753e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1397.7346223453</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="4.464463"
                                 y3="-1.210332"
                                 z3="0.121087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.780772"
                                 y3="2.681064"
                                 z3="-1.144448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.448074"
                                 y3="-1.706346"
                                 z3="-0.193617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.27297"
                                 y3="-3.065922"
                                 z3="0.05991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.253691"
                                 y3="0.664569"
                                 z3="-0.046082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.014778"
                                 y3="0.532943"
                                 z3="0.584034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.882969"
                                 y3="-0.765447"
                                 z3="0.304074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.718357"
                                 y3="-1.908761"
                                 z3="0.05023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.461552"
                                 y3="1.806292"
                                 z3="-0.547457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.052445"
                                 y3="1.496413"
                                 z3="-0.655792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.427808"
                                 y3="-0.415867"
                                 z3="-1.059458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.574733"
                                 y3="1.074014"
                                 z3="0.503584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.615042"
                                 y3="1.002323"
                                 z3="0.694613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.154145"
                                 y3="-1.610718"
                                 z3="-0.423985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.279698"
                                 y3="-0.14733"
                                 z3="1.118652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.532061"
                                 y3="-0.745185"
                                 z3="0.312607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.124396"
                                 y3="1.353234"
                                 z3="0.741832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.260828"
                                 y3="0.541436"
                                 z3="0.567921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.802189"
                                 y3="2.17016"
                                 z3="-1.548316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.595284"
                                 y3="2.649534"
                                 z3="0.164769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.244972"
                                 y3="0.733078"
                                 z3="-1.425802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.013365"
                                 y3="-0.044689"
                                 z3="-1.936775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.439334"
                                 y3="-0.755341"
                                 z3="-1.411462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.418537"
                                 y3="1.842755"
                                 z3="1.284966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.232163"
                                 y3="1.511398"
                                 z3="-0.288696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.599286"
                                 y3="1.825664"
                                 z3="1.433408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.030266"
                                 y3="0.187107"
                                 z3="1.054065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.521807"
                                 y3="-2.040365"
                                 z3="0.380778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.371717"
                                 y3="-2.38632"
                                 z3="-1.175718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.292803"
                                 y3="0.113983"
                                 z3="1.466992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.678304"
                                 y3="-0.530641"
                                 z3="1.971592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.472368"
                                 y3="3.479467"
                                 z3="-0.641453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.020252"
                                 y3="2.414677"
                                 z3="0.947321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.308291"
                                 y3="0.828654"
                                 z3="0.609525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.13139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N4O4/c15-9(7-12-3-5-18-6-4-12)8-13-2-1-11-10(13)14(16)17/h1-2,9,15H,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,11,12,14,15,9,13,10,16,7,5,6,8,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:1.3,2.3,10.3,11.2,16.1,17.1/rA:34OOO1O1NNN2NCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s2s9;s5;s5;s6s10;s1s11;s1s12;s6s7s8;s6;s7s17;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 6.652596 0.000000 4.947534 4.501570 0.000000 6.988559 6.058464 2.289753 0.000000 2.903569 3.805342 3.597574 5.866725 0.000000 6.725615 3.020736 2.841429 3.645984 4.316735 0.000000 8.361281 4.858012 3.596038 2.818492 6.310796 2.292233 0.000000 6.222547 4.834544 1.309218 1.283242 4.733758 2.516889 2.461128 0.000000 4.308648 2.479847 4.013789 6.168794 1.477292 3.871248 5.991899 4.926527 0.000000 5.322825 1.473989 3.260030 5.124243 2.526257 2.513204 4.550853 3.856026 1.549177 0.000000 2.484517 4.460178 3.268901 5.511179 1.491506 4.830929 6.465859 4.544318 2.476648 3.157755 0.000000 2.481161 4.926362 4.939582 7.178548 1.488264 5.616214 7.683797 6.092559 2.471124 3.831318 2.445053 0.000000 5.570112 2.495553 2.855472 4.438715 2.982002 1.480475 3.735891 3.179142 2.549774 1.544096 3.787739 4.194740 0.000000 1.474566 5.867029 3.610844 5.639623 2.475997 5.685873 7.124993 4.904588 3.815242 4.471042 1.535923 2.871422 4.720807 0.000000 1.469438 6.223326 5.148243 7.250970 2.473962 6.353662 8.226466 6.341989 3.812415 4.961654 2.871545 1.538495 5.045789 2.405848 0.000000 7.014584 4.114511 2.350127 2.348788 5.001948 1.405299 1.351087 1.443906 4.816502 3.480094 5.156677 6.374864 2.621960 5.798677 6.885289 0.000000 8.034175 3.288428 4.171186 4.551800 5.478950 1.388895 2.292569 3.618822 4.785232 3.377978 6.099290 6.709177 2.534211 7.040186 7.564013 2.222264 0.000000 8.910615 4.429560 4.491053 4.150022 6.544549 2.246124 1.385762 3.568701 5.965699 4.485526 6.950010 7.853903 3.676986 7.784438 8.585935 2.170072 1.407387 0.000000 4.615445 2.663798 4.682541 6.827142 2.174251 4.668686 6.661093 5.620248 1.118102 2.165687 2.705165 2.924678 3.498225 4.169765 4.315267 5.545087 5.493941 6.625057 0.000000 4.809643 2.713058 4.824670 6.902233 2.101914 4.205745 6.456993 5.636611 1.111849 2.172100 3.404190 2.552504 2.807059 4.574541 3.992295 5.346115 4.928364 6.237039 1.790885 0.000000 5.324330 2.039826 2.740496 4.555493 2.855107 2.685462 4.298031 3.365835 2.198978 1.101210 2.932241 4.292891 2.169241 4.248648 5.265169 3.230805 3.657091 4.487623 2.504213 3.096653 0.000000 2.774744 4.738458 4.216784 6.407803 2.157515 5.654234 7.286997 5.460050 2.786478 3.662663 1.118184 2.742623 4.602801 2.181926 3.309043 6.025128 6.841143 7.715629 2.554095 3.699497 3.388624 0.000000 3.421568 4.099884 2.439235 4.613558 2.131569 4.191965 5.591965 3.665779 2.703509 2.804788 1.102828 3.402039 3.427156 2.155773 3.852119 4.329491 5.469040 6.171826 2.951093 3.755263 2.247773 1.805146 0.000000 3.430731 4.923313 5.452798 7.615059 2.125248 5.632746 7.815168 6.479670 2.681211 3.991768 3.402828 1.107212 4.162283 3.862239 2.174787 6.561443 6.583661 7.821779 3.278302 2.286916 4.690516 3.755825 4.235336 0.000000 2.762191 5.218232 5.680452 7.961793 2.165718 6.383048 8.449306 6.871757 2.798250 4.300331 2.750295 1.118582 4.972067 3.305758 2.175837 7.156009 7.430072 8.591014 2.815206 2.907596 4.684392 2.573527 3.768103 1.802275 0.000000 6.048224 2.722129 3.891680 5.349330 3.417091 2.096707 4.332646 4.136597 2.858541 2.184536 4.516873 4.341887 1.106326 5.417276 5.272216 3.406036 2.660385 3.975575 3.844013 2.665398 3.081293 5.282765 4.348660 4.020601 5.138804 0.000000 4.741876 3.422143 2.317474 4.107972 2.526245 2.126673 4.096737 2.908269 2.689835 2.155165 3.252501 3.694980 1.100093 3.895565 4.263061 2.825677 3.377756 4.333056 3.720833 3.050193 2.554130 4.230571 2.992074 3.778209 4.605724 1.795858 0.000000 2.128452 5.960305 3.043303 4.913717 2.751502 5.219562 6.530885 4.255064 4.096649 4.495559 2.173041 3.289847 4.381354 1.109996 2.686675 5.217636 6.597460 7.259811 4.686979 4.785421 4.314022 3.097645 2.456656 4.086600 3.998566 5.078920 3.409212 0.000000 2.063673 6.551528 4.002211 5.818172 3.440056 6.374414 7.579412 5.257363 4.649886 5.202963 2.187959 3.851647 5.556553 1.101816 3.331912 6.305793 7.736973 8.358695 4.833607 5.505674 4.782638 2.488144 2.539640 4.893080 4.088934 6.349584 4.770718 1.806851 0.000000 2.061897 7.092097 6.247311 8.326620 3.439293 7.372644 9.290886 7.433376 4.647623 5.915150 3.856409 2.191251 6.023981 3.335303 1.102727 7.956084 8.538784 9.605358 5.050181 4.668667 6.278414 4.099591 4.887785 2.556298 2.481968 6.135772 5.279219 3.674166 4.114122 0.000000 2.122356 6.317287 4.805976 6.745357 2.743913 5.955477 7.746522 5.891926 4.089114 4.993053 3.280881 2.177313 4.734287 2.679571 1.111804 6.431710 7.165056 8.133232 4.817041 4.209168 5.341476 3.994199 4.063069 2.484339 3.096060 4.913206 3.829517 2.479403 3.666483 1.810185 0.000000 6.851860 0.992756 5.205171 6.824675 3.963523 3.544411 5.526800 5.573501 2.558983 2.027078 4.874359 4.845239 2.818097 6.253709 6.231674 4.795858 3.669822 4.944395 2.776742 2.369381 2.865234 5.123267 4.709683 4.639942 5.111785 2.656355 3.737253 6.362278 7.033483 7.000659 6.335381 0.000000 8.357291 3.075993 4.990057 5.602044 5.644839 2.164227 3.357266 4.603457 4.763513 3.495863 6.459141 6.744487 2.800650 7.497164 7.738379 3.259742 1.086155 2.278597 5.435433 4.687293 4.020158 7.125379 5.958253 6.472952 7.412231 2.538561 3.778773 7.133217 8.271284 8.641188 7.388821 3.185858 0.000000 9.995137 5.196756 5.540124 4.968196 7.592122 3.306860 2.160093 4.549052 6.937230 5.447095 8.011340 8.887043 4.697232 8.867441 9.650973 3.205087 2.249908 1.086924 7.550817 7.153514 5.457920 8.746218 7.219686 8.811478 9.606935 4.883394 5.395312 8.342304 9.426860 10.659700 9.190310 5.654901 2.804407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H16N4O4</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="-4.325446"
                                 y3="1.266124"
                                 z3="0.166458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.841248"
                                 y3="-2.735288"
                                 z3="-1.078939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.577425"
                                 y3="1.697009"
                                 z3="-0.337806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.421074"
                                 y3="3.049273"
                                 z3="-0.214081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.137223"
                                 y3="-0.636664"
                                 z3="0.018838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.151198"
                                 y3="-0.516387"
                                 z3="0.49756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.019411"
                                 y3="0.747855"
                                 z3="0.090366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.856916"
                                 y3="1.898633"
                                 z3="-0.14727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.372105"
                                 y3="-1.809694"
                                 z3="-0.451255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.139823"
                                 y3="-1.520652"
                                 z3="-0.625834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.336879"
                                 y3="0.393809"
                                 z3="-1.040809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.442082"
                                 y3="-1.005154"
                                 z3="0.632425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.752221"
                                 y3="-0.965751"
                                 z3="0.6785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.031222"
                                 y3="1.625901"
                                 z3="-0.44173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.115543"
                                 y3="0.252172"
                                 z3="1.209094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.669459"
                                 y3="0.741481"
                                 z3="0.145367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.258741"
                                 y3="-1.33883"
                                 z3="0.6587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.395245"
                                 y3="-0.548012"
                                 z3="0.4063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.749679"
                                 y3="-2.219394"
                                 z3="-1.420655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.488422"
                                 y3="-2.615165"
                                 z3="0.306302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.312268"
                                 y3="-0.798438"
                                 z3="-1.439058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.955069"
                                 y3="-0.014623"
                                 z3="-1.878282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.358218"
                                 y3="0.705539"
                                 z3="-1.442404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.265675"
                                 y3="-1.735671"
                                 z3="1.445533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.129746"
                                 y3="-1.47477"
                                 z3="-0.114438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.754877"
                                 y3="-1.751201"
                                 z3="1.457614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.126305"
                                 y3="-0.127316"
                                 z3="1.018297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.368273"
                                 y3="2.088659"
                                 z3="0.318825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.267899"
                                 y3="2.365352"
                                 z3="-1.223519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.118299"
                                 y3="0.018566"
                                 z3="1.603956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.482258"
                                 y3="0.671353"
                                 z3="2.021094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.543599"
                                 y3="-3.504628"
                                 z3="-0.526593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.152905"
                                 y3="-2.387674"
                                 z3="0.920345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.44111"
                                 y3="-0.843216"
                                 z3="0.426919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.13139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N4O4/c15-9(7-12-3-5-18-6-4-12)8-13-2-1-11-10(13)14(16)17/h1-2,9,15H,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,11,12,14,15,9,13,10,16,7,5,6,8,2,3,4,1/E:(3,4)(5,6)(16,17)/CRV:1.3,2.3,10.3,11.2,16.1,17.1/rA:34OOO1O1NNN2NCCCCCCCC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s2s9;s5;s5;s6s10;s1s11;s1s12;s6s7s8;s6;s7s17;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6995840 0.2459105 0.1973067</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= 9870 NPrTT= 50512 LenC2= 8843 LenP2D= 28834.</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= 212 RedAO= T EigKep= 2.57D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 206 207 207 207 207 MxSgAt= 34 MxSgA2= 34.</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">-908.879762963467</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-908.915254282567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035491319100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.012786306155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097532023588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-906.709253472341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.303532833814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.203741236727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.494487764387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.155917196734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047824039993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.250608695810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094691499076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.292243197728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041634501918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.290634523193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001608674535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.293876847419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003242324226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296191211196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002314363777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296202124076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010912880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296327603953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125479877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296326891185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000712767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296327560735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000669550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296327240488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000320247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296328093243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000852755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296328132670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296328133066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.296328133086</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">-909.296328133087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-909.296328133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.053132930913e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.920903996285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.708559752716e+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=259882369.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156346 IEndB=      156346 NGot=   939524096 MDV=   684473420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473420 LenY=   684428035</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=  22578 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523540 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=259736112.</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= 22578 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 9.79D-15 1.00D-09 XBig12= 4.69D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 9.79D-15 1.00D-09 XBig12= 5.64D+02 8.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 9.79D-15 1.00D-09 XBig12= 1.88D+00 1.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 9.79D-15 1.00D-09 XBig12= 1.40D-03 2.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 9.79D-15 1.00D-09 XBig12= 1.59D-07 2.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 9.79D-15 1.00D-09 XBig12= 8.64D-12 4.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.79D-15 1.00D-09 XBig12= 2.02D-15 8.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 495 with 105 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 154.30 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">191.716 -4.928 169.308 0.942 -12.571 101.876</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">352.510 -3.537 369.225 10.216 -40.476 174.216</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">PT2467.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 04:12:23 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.80472 -18.80090 -18.78766 -18.76052 -14.21989 -14.10369 -14.02617 -14.01091 -10.02148 -9.97878 -9.97032 -9.96621 -9.95085 -9.94804 -9.94490 -9.93827 -9.93433 -9.92500 -1.11434 -0.98088 -0.95608 -0.95587 -0.93471 -0.85675 -0.85328 -0.76006 -0.73088 -0.70395 -0.68056 -0.65228 -0.61783 -0.59301 -0.58302 -0.56963 -0.53346 -0.51135 -0.50879 -0.48323 -0.46830 -0.46640 -0.45685 -0.45150 -0.44392 -0.42995 -0.42481 -0.42392 -0.41400 -0.40809 -0.39717 -0.38885 -0.37951 -0.37018 -0.36205 -0.35261 -0.34202 -0.32078 -0.31475 -0.30126 -0.28134 -0.27011 -0.26166 -0.25911 -0.25349 -0.25178 -0.24330 -0.23511 -0.20630 -0.18517</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.14073 -0.03734 -0.00780 0.01191 0.04004 0.05035 0.05709 0.06773 0.07783 0.08718 0.09060 0.09592 0.09870 0.10783 0.11085 0.12084 0.12768 0.12806 0.13246 0.13799 0.14620 0.15339 0.16029 0.16546 0.16836 0.17564 0.18544 0.19352 0.19594 0.20131 0.20690 0.20870 0.21481 0.21855 0.23495 0.23628 0.24085 0.26839 0.27414 0.28722 0.29349 0.30115 0.30848 0.31258 0.31417 0.32503 0.33098 0.33566 0.34145 0.34231 0.35638 0.36368 0.36754 0.37454 0.37954 0.39181 0.40036 0.42007 0.42963 0.43425 0.45239 0.46710 0.47929 0.48612 0.49615 0.50059 0.51369 0.53132 0.54351 0.55916 0.58864 0.59601 0.61145 0.61479 0.65278 0.67873 0.68814 0.70426 0.71666 0.72541 0.73840 0.75442 0.77472 0.78793 0.79947 0.82028 0.83542 0.84028 0.84475 0.85519 0.86384 0.87359 0.89918 0.90843 0.91791 0.93127 0.94119 0.96479 0.98421 1.00097 1.03582 1.04937 1.06279 1.07854 1.08502 1.11173 1.12527 1.13325 1.14530 1.15222 1.20142 1.21129 1.22371 1.24796 1.25384 1.28406 1.33231 1.36787 1.41905 1.47670 1.50033 1.55002 1.58642 1.69009 1.70950 1.77045 22.35767 22.39746 22.44333 22.49100 22.55339 22.56472 22.59476 22.60422 22.63000 22.64842 31.30743 31.41864 31.50443 31.52147 41.45464 41.48762 41.52211 41.55496</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.244650 -0.423490 -0.250832 -0.163627 -0.121476 -0.112837 -0.028450 0.077404 -0.379202 -0.104256 -0.344938 -0.343928 -0.413649 -0.332908 -0.311859 0.178396 -0.114716 -0.298349 0.229350 0.181849 0.271926 0.202267 0.240935 0.204691 0.198292 0.210540 0.296032 0.211657 0.218915 0.214910 0.190810 0.327604 0.267906 0.265683</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.244650 -0.095886 -0.250832 -0.163627 -0.121476 -0.112837 -0.028450 0.077404 0.031997 0.167670 0.098265 0.059054 0.092923 0.097663 0.093861 0.178396 0.153189 -0.032666</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">-5.50552368e-01 -2.96108569e+00 1.06698085e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.91716391e+02 -4.92767057e+00 1.69308461e+02 9.42050078e-01 -1.25710510e+01 1.01876300e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0004 0.0005 0.0007 3.4368 7.4297 11.9524 24.5748 35.1375 45.0698</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">22.8028 35.0466 45.0623 57.1494 77.7769 101.6621 123.5074 154.1959 178.2581 232.9317 242.5942 269.6103 282.2757 292.9578 312.5550 325.1302 355.5843 392.8937 422.6259 445.8535 464.0024 474.1707 494.5504 545.6556 607.0839 617.8641 630.3220 699.4439 726.1690 763.6656 768.1539 773.3026 810.9123 825.8368 842.5440 860.4024 882.7687 893.7112 916.0609 993.9568 1003.5763 1026.1924 1048.7281 1054.0267 1058.8633 1082.1587 1088.6530 1105.3466 1116.4474 1133.2366 1139.3722 1144.6030 1168.7198 1192.3014 1217.0789 1236.4169 1260.7673 1267.6837 1277.9913 1294.0626 1298.4887 1312.6472 1330.8679 1336.2188 1343.9806 1354.1935 1356.8073 1364.7043 1369.5685 1370.4419 1378.6626 1387.1604 1414.9486 1444.3167 1447.1718 1449.9586 1452.7055 1458.0230 1469.9479 1475.5778 2872.1871 2879.2734 2888.3134 2952.0370 2974.0211 2974.6871 3014.5694 3019.8385 3068.0300 3079.7447 3085.8325 3093.2275 3111.6643 3234.2929 3260.3251 3529.8314</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">6.2626 5.5511 9.3895 4.0266 5.5480 6.6659 4.2853 4.5366 5.9266 5.4239 1.8496 6.9715 2.4804 1.7782 2.2215 2.3366 3.1588 2.0040 6.1271 2.2497 3.6803 3.1720 4.9435 4.8274 1.9526 4.7772 4.2844 11.7752 4.9151 3.7405 3.8254 1.6028 3.8059 2.9900 1.5994 1.4495 5.4692 2.3887 1.9788 2.2241 2.7175 2.1962 3.1036 1.9024 1.8470 2.2442 3.0275 2.3037 3.0664 2.3450 2.7744 3.3212 1.7805 1.0674 1.2840 3.2020 1.5241 1.4384 1.3848 1.6063 1.9432 1.2331 1.3062 3.0605 1.2298 2.3294 4.0075 1.6199 1.7547 1.4399 1.2793 1.4160 2.9130 1.0860 1.1367 1.5917 1.1228 1.1255 1.1194 1.6670 1.0681 1.0694 1.0674 1.0667 1.0788 1.0787 1.0655 1.0906 1.0896 1.0966 1.0858 1.0984 1.0982 1.0926 1.1079 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0019 0.0040 0.0112 0.0077 0.0198 0.0406 0.0385 0.0636 0.1110 0.1734 0.0641 0.2986 0.1164 0.0899 0.1279 0.1455 0.2353 0.1823 0.6448 0.2635 0.4669 0.4202 0.7124 0.8468 0.4240 1.0745 1.0029 3.3941 1.5271 1.2853 1.3299 0.5647 1.4745 1.2015 0.6689 0.6322 2.5111 1.1241 0.9784 1.2946 1.6126 1.3626 2.0111 1.2452 1.2201 1.5485 2.1140 1.6583 2.2519 1.7744 2.1220 2.5636 1.4329 0.8940 1.1206 2.8841 1.4274 1.3619 1.3325 1.5848 1.9303 1.2518 1.3631 3.2196 1.3087 2.5168 4.3468 1.7776 1.9392 1.5933 1.4327 1.6053 3.4361 1.3348 1.4026 1.9716 1.3961 1.4096 1.4251 2.1385 5.1914 5.2233 5.2464 5.4768 5.6220 5.6238 5.7050 5.8600 6.0429 6.1281 6.0920 6.1921 6.2648 6.7337 6.9388 7.8250</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.8998 0.1947 0.9757 0.3405 6.7197 0.2385 3.5409 3.1014 2.4601 1.4592 3.8631 1.7056 1.9778 57.6483 89.0163 2.4086 6.6021 0.7258 8.4097 2.1855 10.8293 5.3719 1.9072 8.1007 9.1425 15.3559 2.3300 0.9392 23.4933 22.8923 9.0362 33.5668 28.2358 11.3401 0.4238 9.4981 5.2681 7.0145 8.7713 26.0055 43.5457 12.3927 22.9128 8.0308 58.2831 18.0871 45.0001 21.0807 9.9479 30.8066 15.8410 133.5450 2.5606 1.4125 13.3526 48.0049 7.6125 18.0573 10.8665 50.3296 107.4623 5.7388 1.4568 77.5660 11.7983 39.0716 157.2861 87.8370 6.3883 10.5661 10.4056 6.9357 6.6143 3.8905 1.5580 17.0966 12.9804 3.9347 12.1009 9.7995 39.7322 36.9603 187.6232 60.0693 46.9588 38.7291 14.5104 55.0606 12.1494 42.2815 12.5988 31.3230 9.8091 2.3865 0.7601 5.5303</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="34">15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">256.11716</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2579.73485 7339.01711 9146.88260</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 -0.0084 -5.5E-4 0.00839 0.99993 -0.00806 6.2E-4 0.00806 0.99997</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03357 0.01180 0.00947</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.69958 0.24591 0.19731</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">710172.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="96">32.81 50.42 64.83 82.23 111.90 146.27 177.70 221.85 256.47 335.14 349.04 387.91 406.13 421.50 449.70 467.79 511.61 565.29 608.06 641.48 667.60 682.23 711.55 785.08 873.46 888.97 906.89 1006.34 1044.79 1098.74 1105.20 1112.61 1166.72 1188.19 1212.23 1237.93 1270.11 1285.85 1318.01 1430.08 1443.92 1476.46 1508.88 1516.51 1523.47 1556.98 1566.33 1590.35 1606.32 1630.47 1639.30 1646.83 1681.52 1715.45 1751.10 1778.93 1813.96 1823.91 1838.74 1861.87 1868.23 1888.60 1914.82 1922.52 1933.69 1948.38 1952.14 1963.50 1970.50 1971.76 1983.59 1995.81 2035.79 2078.05 2082.15 2086.16 2090.12 2097.77 2114.92 2123.02 4132.43 4142.63 4155.63 4247.32 4278.95 4279.91 4337.29 4344.87 4414.21 4431.06 4439.82 4450.46 4476.99 4653.42 4690.87 5078.63</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.270490</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.287463</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.288407</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.224010</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-909.025838</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-909.008865</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-909.007921</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-909.072318</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">180.386</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">64.559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">135.534</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.521</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.515</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">178.608</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">58.597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">59.498</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.374</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.521</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.023</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.553</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.946</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.422</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.045</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.898</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.620</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.347</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.791</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.856</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.784</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.674</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.729</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.599</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.520</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.688</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.687</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.457</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.349</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.284</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.564</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.141</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.485</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.989</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.421</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.883</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.370</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.808</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.330</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.755</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.307</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.726</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.850</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.262</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.672</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.149</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.553</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.017</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.438</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.994</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.420</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.239471e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.379252</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">49.227548</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.315537e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.499050</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.964615</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.161107e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.207113</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.897577</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.471074e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.673089</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.365356</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000129810</scalar>
                  </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">-1.3994 -7.5263 2.7120</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1215</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.3294 -109.7753 -104.6652</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.2271 3.6798 -6.6434</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.7395 1.8147 6.9247 -6.2271 3.6798 -6.6434</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.0353 -61.0819 -1.4380 -24.3930 -92.3453 23.8217 -18.4344 12.7380 17.6805 -4.0248</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5303.1778 -1525.2552 -409.8698 -56.2970 -34.6045 -90.6531 -36.0867 -18.9336 -12.1275 -1205.2832 -881.5715 -337.6606 -39.5538 43.0417 9.5046</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="144">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="68">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-909.2963281</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.721E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.214E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2704904</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2874628</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5566707 3.0151347 0.8992579</array>
                  <array dataType="xsd:double"
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