<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100717</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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="-2.1277"
                        y3="0.4971"
                        z3="-0.9926"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8041"
                        y3="-2.4236"
                        z3="1.0701"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.0572"
                        y3="-1.8239"
                        z3="-0.3486"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.4338"
                        y3="2.8895"
                        z3="-0.3426"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.1241"
                        y3="-1.0117"
                        z3="-0.4335"/>
                  <atom elementType="N" id="a6" x3="2.9177" y3="1.8765" z3="0.4887"/>
                  <atom elementType="N" id="a7" x3="4.5781" y3="0.1371" z3="0.1128"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.9698"
                        y3="-2.0829"
                        z3="-0.5438"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3534"
                        y3="-0.6080"
                        z3="-0.4843"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0549"
                        y3="-1.0617"
                        z3="0.7870"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.5105"
                        y3="-0.7839"
                        z3="0.4620"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4254"
                        y3="0.5010"
                        z3="-0.3550"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.0685"
                        y3="-0.1522"
                        z3="-0.2629"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.5342"
                        y3="1.7553"
                        z3="0.5005"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.5686"
                        y3="1.0754"
                        z3="0.1121"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3008"
                        y3="-0.3571"
                        z3="-0.1736"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.9782"
                        y3="0.9523"
                        z3="0.1701"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.6229"
                        y3="-0.7652"
                        z3="-0.2006"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.1726"
                        y3="1.3859"
                        z3="0.4342"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.3661"
                        y3="-1.3968"
                        z3="-1.2477"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.7486"
                        y3="-0.4589"
                        z3="1.6510"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.1437"
                        y3="-0.6990"
                        z3="1.3502"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.1707"
                        y3="0.5301"
                        z3="-1.1579"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.7212"
                        y3="1.8128"
                        z3="1.2313"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.4946"
                        y3="1.7902"
                        z3="1.0239"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.0462"
                        y3="-1.9815"
                        z3="-0.7077"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.0155"
                        y3="1.9609"
                        z3="0.3219"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.8467"
                        y3="-2.5246"
                        z3="1.2050"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.9848"
                        y3="-2.6513"
                        z3="0.1574"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.5071"
                        y3="3.6759"
                        z3="0.2247"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.9630"
                        y3="2.0864"
                        z3="0.6809"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.2577"
                        y3="-2.7605"
                        z3="-0.7791"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.9457"
                        y3="-2.3469"
                        z3="-0.5535"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.14209999999986</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/C11H14N4O4/c12-11-7-4(13-3-14-11)1-5(15-7)10-9(18)8(17)6(2-16)19-10/h1,3,6,8-10,15-18H,2,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,17,13,12,16,11,10,9,18,8,6,7,5,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,11.3,13.2,14.2/rA:33OOOONN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s5s9;s4s12;s13;s5;s6s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s14;s14;s5;s15;s2;s3;s4;s19;s8;s8;/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-14619.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=000100717.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">000100717</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 12 10 28 11 29 14 30 13 16 26 17 19 18 19 18 32 33 10 13 20 11 21 12 22 14 23 15 24 25 17 27 17 18 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4419 1.4459 1.4134 0.9721 1.4274 0.9726 1.4168 0.9724 1.3719 1.3714 1.0108 1.3558 1.3485 1.3508 1.3518 1.4052 1.0107 1.011 1.5212 1.5095 1.0978 1.5171 1.0971 1.525 1.0941 1.5222 1.0959 1.3776 1.0947 1.0943 1.4162 1.0813 1.3917 1.3839 1.0846</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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">9 10 11 14 13 13 16 17 18 18 18 32 1 1 1 10 10 13 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 14 5 5 9 4 4 4 12 12 24 13 13 17 5 5 17 6 6 15 7 7 8 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 3 4 5 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">12 28 29 30 16 26 26 19 19 32 33 33 10 13 20 13 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 14 23 14 23 23 9 15 15 12 24 25 24 25 25 17 27 27 17 18 18 15 16 16 8 16 16 7 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">109.1822 107.6171 107.21 107.1511 109.7306 125.1352 125.1342 112.7895 117.3951 120.7706 119.0461 120.1833 105.9946 109.033 107.4179 113.6947 111.193 109.2601 111.8964 112.929 108.7918 102.0524 111.4395 109.6312 110.8371 109.33 107.2107 102.4453 113.3023 113.6924 106.5024 108.3135 106.7012 112.9043 112.1433 109.9547 121.1564 108.2289 130.6147 108.6719 107.613 108.7403 111.4323 110.9665 109.3183 107.1596 125.906 126.9343 107.2786 132.4744 120.247 129.7987 122.599 107.6023 120.5624 118.2963 121.1412 128.6731 115.7226 115.6043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">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 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">12 12 12 9 9 9 28 28 28 29 29 29 30 30 30 16 16 26 26 13 13 26 26 19 19 17 17 19 19 18 18 32 32 33 33 1 1 1 13 13 13 20 20 20 1 1 10 10 20 20 2 2 2 9 9 9 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 11 11 11 23 23 23 5 5 9 9 13 13 27 27 5 5 18 18 5 5 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">9 9 9 12 12 12 10 10 10 11 11 11 14 14 14 13 13 13 13 16 16 16 16 17 17 19 19 18 18 19 19 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">10 13 20 11 14 23 9 11 21 10 12 22 12 24 25 9 15 9 15 17 18 17 18 15 16 7 31 8 16 6 31 7 16 7 16 2 11 21 2 11 21 2 11 21 5 15 5 15 5 15 3 12 22 3 12 22 3 12 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 17 27 17 27 6 16 6 16 6 15 6 15 7 8 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-16.1384 -138.8974 102.8131 -7.4403 114.2699 -127.3953 61.6402 176.1196 -61.9246 60.1824 172.3844 -63.9427 179.9215 -59.2843 59.0245 179.962 0.0174 -0.1421 179.9133 -0.0231 179.9927 -179.919 0.0968 -179.994 -0.0189 0.0201 -179.9945 -179.9454 0.0301 -0.0267 179.9878 -179.9816 0.0436 -0.032 179.9932 153.9877 32.9795 -83.9517 -86.2586 152.7332 35.802 37.5565 -83.4517 159.6171 -147.3016 32.6291 94.6829 -85.3864 -30.1749 149.7558 -40.0493 -156.5809 80.5243 80.2402 -36.2915 -159.1862 -161.5318 81.9365 -40.9582 -89.8313 151.4222 26.5378 27.7786 -90.9679 144.1477 150.4098 31.6633 -93.2211 61.8399 -56.5702 -178.644 179.5281 61.118 -60.9558 -54.4055 -172.8156 65.1106 -0.0047 -179.9303 -179.9423 0.1321 179.9687 -0.0093 -0.1067 179.9153 -179.9602 0.0197 0.0263 -179.9938 179.9514 -0.0732 -0.0312 179.9442</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8927 LenP2D= 29206.</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= 218 RedAO= T EigKep= 9.50D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 29 out of a maximum of 198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00111 0.00283 0.00381 0.00452 0.00763 0.00947 0.01083 0.01379 0.01558 0.01638 0.01645 0.01879 0.02062 0.02158 0.02225 0.02329 0.02357 0.02524 0.03340 0.03652 0.04116 0.04316 0.04945 0.05057 0.05457 0.05598 0.05750 0.06002 0.06180 0.06195 0.06456 0.07034 0.07830 0.08536 0.10817 0.11247 0.13256 0.13698 0.14931 0.15711 0.15992 0.16002 0.16005 0.16085 0.16243 0.16386 0.16714 0.17700 0.18914 0.20951 0.22525 0.23460 0.24090 0.24232 0.24709 0.25009 0.25055 0.25983 0.27693 0.28956 0.30183 0.30669 0.33676 0.33952 0.34150 0.34247 0.34292 0.34388 0.34499 0.35464 0.35807 0.36207 0.36735 0.40149 0.40810 0.41697 0.42828 0.44078 0.44954 0.45764 0.45856 0.45884 0.46653 0.47750 0.49187 0.50628 0.51310 0.52672 0.52912 0.53007 0.53541 0.54238 0.55233</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.09176787D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00035711 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000102 0.00000102</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">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 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 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.79721 2.83324 2.75263 1.87038 2.76018 1.88106 2.77100 1.87072 2.64006 2.64066 1.92986 2.60880 2.56381 2.58705 2.59730 2.61295 1.91866 1.92451 2.94075 2.83201 2.09470 2.92753 2.09484 2.92715 2.09550 2.88479 2.08699 2.64454 2.10201 2.10103 2.72616 2.05660 2.71741 2.68744 2.06874 1.88494 1.92044 1.86855 1.91012 1.89995 2.10473 2.27219 1.98479 2.06478 2.14524 2.04437 2.08963 1.79177 1.88451 1.94039 2.00972 1.89062 1.94184 1.99952 1.88520 1.94626 1.77804 1.91356 1.93410 1.92224 1.88767 1.92541 1.81078 1.94554 1.96851 1.85577 1.90758 1.88949 1.97979 1.90781 1.92046 2.07998 1.91378 2.28787 1.87659 1.93925 1.94052 1.92123 1.88424 1.90120 1.86329 2.21927 2.19980 1.87560 2.33797 2.06959 2.27064 2.14056 1.87197 2.04239 2.07031 2.17048 2.23613 2.03651 2.01054 -0.58170 -2.71202 1.43648 0.20210 2.34528 -1.84612 1.15808 3.12575 -1.02822 0.70404 2.67184 -1.45091 2.99722 -1.18255 0.93814 3.09967 0.01152 -0.15063 3.04439 -0.01768 3.11622 -3.03671 0.09719 3.13154 -0.00524 -0.00796 3.13653 -3.13688 0.00961 0.00582 -3.13864 3.06707 -0.07973 0.02123 -3.12556 2.75856 0.72819 -1.32128 -1.48160 2.77121 0.72175 0.70478 -1.32559 2.90814 0.26313 -2.94524 -1.72669 1.34812 2.39693 -0.81145 -0.69623 -2.71306 1.44695 1.41566 -0.60117 -2.72435 -2.83292 1.43344 -0.68974 -1.77840 2.40776 0.25760 0.26277 -1.83425 2.29877 2.37053 0.27351 -1.87665 1.11797 -0.99679 -3.07005 -3.09786 1.07056 -1.00270 -0.95466 -3.06942 1.14050 -0.00057 -3.10029 -3.08025 0.10321 3.13564 -0.01019 -0.04722 3.09014 -3.12830 0.01714 0.01959 -3.11815 3.12869 -0.00762 -0.02125 3.12562</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">-0.00002 -0.00007 0.00004 0.00000 -0.00009 0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00004 0.00001 0.00010 -0.00002 0.00011 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00008 -0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00005 0.00009 0.00000 -0.00007 0.00003 -0.00006 0.00000 0.00011 -0.00002 0.00004 0.00004 -0.00001 0.00001 -0.00006 0.00001 0.00008 0.00004 -0.00005 -0.00009 0.00001 -0.00002 0.00001 0.00001 0.00005 0.00004 0.00002 0.00002 -0.00009 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00025 -0.00025 -0.00033 0.00028 0.00028 0.00036 0.00037 0.00025 0.00035 -0.00043 -0.00043 -0.00045 0.00024 0.00032 0.00030 -0.00020 -0.00006 0.00031 0.00045 0.00009 0.00001 -0.00049 -0.00058 0.00005 0.00002 -0.00007 0.00011 0.00000 -0.00003 0.00008 -0.00010 0.00005 0.00008 -0.00007 -0.00004 -0.00002 0.00010 0.00001 -0.00003 0.00009 0.00000 0.00004 0.00016 0.00008 0.00011 -0.00006 0.00011 -0.00006 0.00011 -0.00006 0.00018 0.00015 0.00022 0.00011 0.00009 0.00016 0.00012 0.00009 0.00017 -0.00019 -0.00027 -0.00018 -0.00020 -0.00029 -0.00019 -0.00023 -0.00031 -0.00022 -0.00002 -0.00011 -0.00002 0.00002 -0.00007 0.00002 -0.00013 -0.00022 -0.00013 0.00001 0.00004 0.00017 0.00020 0.00001 0.00004 -0.00002 0.00001 -0.00005 -0.00008 0.00002 -0.00001 0.00008 0.00005 -0.00001 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">0.00001 -0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00009 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00006 0.00005 -0.00001 0.00011 -0.00010 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00006 -0.00004 0.00000 0.00003 -0.00002 0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00007 0.00001 -0.00009 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00013 -0.00006 -0.00013 0.00016 0.00018 0.00016 0.00020 0.00022 0.00026 0.00027 0.00027 0.00024 -0.00015 -0.00014 -0.00016 -0.00009 -0.00003 -0.00002 0.00004 0.00000 0.00004 -0.00009 -0.00005 -0.00013 -0.00002 0.00012 0.00006 0.00013 -0.00005 -0.00008 -0.00002 0.00062 0.00082 -0.00019 0.00001 0.00013 0.00007 0.00007 0.00007 0.00001 0.00001 0.00008 0.00002 0.00002 -0.00012 -0.00019 -0.00005 -0.00012 -0.00004 -0.00011 0.00002 0.00003 0.00006 0.00002 0.00003 0.00006 0.00000 0.00001 0.00003 -0.00015 -0.00014 -0.00011 -0.00010 -0.00010 -0.00007 -0.00013 -0.00012 -0.00010 0.00006 0.00004 0.00006 0.00008 0.00006 0.00008 0.00005 0.00003 0.00006 0.00004 0.00008 0.00010 0.00014 0.00006 -0.00004 0.00002 -0.00007 -0.00006 0.00002 -0.00009 -0.00001 0.00009 -0.00011 0.00013 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">-0.00001 -0.00015 0.00003 0.00000 -0.00010 0.00001 -0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00009 -0.00013 0.00001 0.00006 -0.00002 0.00013 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00004 0.00006 0.00005 -0.00001 0.00019 -0.00011 0.00000 0.00000 0.00007 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00004 -0.00005 0.00012 -0.00002 -0.00001 0.00001 -0.00007 -0.00002 0.00012 0.00003 0.00001 0.00005 -0.00002 0.00000 -0.00007 0.00004 0.00005 0.00007 -0.00003 -0.00012 -0.00001 0.00005 0.00002 -0.00008 0.00006 0.00004 0.00002 0.00002 -0.00008 -0.00006 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00039 -0.00031 -0.00045 0.00044 0.00046 0.00052 0.00057 0.00047 0.00061 -0.00016 -0.00016 -0.00021 0.00009 0.00018 0.00015 -0.00029 -0.00009 0.00029 0.00048 0.00009 0.00005 -0.00058 -0.00063 -0.00008 -0.00001 0.00005 0.00017 0.00013 -0.00009 0.00000 -0.00012 0.00067 0.00090 -0.00026 -0.00003 0.00010 0.00017 0.00008 0.00004 0.00010 0.00001 0.00012 0.00018 0.00009 -0.00002 -0.00025 0.00006 -0.00018 0.00007 -0.00017 0.00019 0.00018 0.00028 0.00013 0.00011 0.00021 0.00012 0.00010 0.00020 -0.00033 -0.00041 -0.00029 -0.00031 -0.00038 -0.00027 -0.00036 -0.00043 -0.00032 0.00003 -0.00007 0.00004 0.00010 -0.00001 0.00011 -0.00008 -0.00018 -0.00007 0.00005 0.00012 0.00027 0.00034 0.00007 0.00001 0.00000 -0.00006 -0.00012 -0.00006 -0.00008 -0.00002 0.00017 -0.00006 0.00013 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">2.79720 2.83309 2.75267 1.87038 2.76008 1.88107 2.77091 1.87071 2.64004 2.64067 1.92984 2.60881 2.56379 2.58706 2.59733 2.61294 1.91865 1.92451 2.94083 2.83189 2.09470 2.92758 2.09482 2.92728 2.09550 2.88479 2.08701 2.64456 2.10202 2.10105 2.72613 2.05661 2.71743 2.68745 2.06874 1.88488 1.92048 1.86862 1.91017 1.89994 2.10492 2.27208 1.98479 2.06477 2.14532 2.04436 2.08964 1.79174 1.88450 1.94041 2.00968 1.89057 1.94195 1.99950 1.88519 1.94627 1.77797 1.91354 1.93422 1.92227 1.88768 1.92546 1.81076 1.94554 1.96843 1.85581 1.90764 1.88956 1.97976 1.90769 1.92045 2.08003 1.91380 2.28779 1.87665 1.93930 1.94054 1.92125 1.88416 1.90114 1.86328 2.21923 2.19984 1.87560 2.33797 2.06959 2.27063 2.14056 1.87198 2.04236 2.07031 2.17050 2.23614 2.03652 2.01051 -0.58208 -2.71233 1.43602 0.20254 2.34573 -1.84560 1.15865 3.12622 -1.02761 0.70389 2.67169 -1.45112 2.99731 -1.18236 0.93829 3.09939 0.01142 -0.15034 3.04488 -0.01759 3.11627 -3.03729 0.09657 3.13147 -0.00525 -0.00791 3.13670 -3.13675 0.00952 0.00581 -3.13876 3.06774 -0.07883 0.02098 -3.12560 2.75866 0.72835 -1.32120 -1.48156 2.77132 0.72176 0.70490 -1.32540 2.90823 0.26312 -2.94550 -1.72663 1.34794 2.39700 -0.81162 -0.69603 -2.71289 1.44722 1.41579 -0.60106 -2.72414 -2.83280 1.43354 -0.68954 -1.77874 2.40735 0.25730 0.26246 -1.83463 2.29850 2.37018 0.27308 -1.87697 1.11800 -0.99687 -3.07001 -3.09777 1.07055 -1.00259 -0.95474 -3.06961 1.14044 -0.00051 -3.10017 -3.07998 0.10355 3.13571 -0.01018 -0.04722 3.09008 -3.12842 0.01708 0.01951 -3.11817 3.12886 -0.00767 -0.02113 3.12552</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">0.000043 0.000007 0.001672 0.000357</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">-3.861228e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 12 10 28 11 29 14 30 13 16 26 17 19 18 19 18 32 33 10 13 20 11 21 12 22 14 23 15 24 25 17 27 17 18 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4802 1.4993 1.4566 0.9898 1.4606 0.9954 1.4663 0.9899 1.3971 1.3974 1.0212 1.3805 1.3567 1.369 1.3744 1.3827 1.0153 1.0184 1.5562 1.4986 1.1085 1.5492 1.1085 1.549 1.1089 1.5266 1.1044 1.3994 1.1123 1.1118 1.4426 1.0883 1.438 1.4221 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">9 10 11 14 13 13 16 17 18 18 18 32 1 1 1 10 10 13 2 2 2 9 9 11 3 3 3 10 10 12 1 1 1 11 11 14 5 5 9 4 4 4 12 12 24 13 13 17 5 5 17 6 6 15 7 7 8 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 3 4 5 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">12 28 29 30 16 26 26 19 19 32 33 33 10 13 20 13 20 20 9 11 21 11 21 21 10 12 22 12 22 22 11 14 23 14 23 23 9 15 15 12 24 25 24 25 25 17 27 27 17 18 18 15 16 16 8 16 16 7 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">107.999 110.033 107.0602 109.4419 108.8593 120.5919 130.1871 113.7201 118.3031 122.9133 117.1337 119.7269 102.6611 107.9747 111.1761 115.1486 108.3248 111.2591 114.5641 108.0141 111.5126 101.8741 109.6389 110.8158 110.1363 108.1554 110.3176 103.7498 111.4714 112.7871 106.3279 109.2965 108.2601 113.4336 109.3095 110.034 119.1743 109.6512 131.0852 107.5207 111.1111 111.1833 110.0783 107.959 108.9308 106.7588 127.1547 126.0391 107.4641 133.9557 118.5789 130.0983 122.6451 107.2562 117.0201 118.62 124.3592 128.121 116.6834 115.1953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">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 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">12 12 12 9 9 9 28 28 28 29 29 29 30 30 30 16 16 26 26 13 13 26 26 19 19 17 17 19 19 18 18 32 32 33 33 1 1 1 13 13 13 20 20 20 1 1 10 10 20 20 2 2 2 9 9 9 21 21 21 3 3 3 10 10 10 22 22 22 1 1 1 11 11 11 23 23 23 5 5 9 9 13 13 27 27 5 5 18 18 5 5 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">9 9 9 12 12 12 10 10 10 11 11 11 14 14 14 13 13 13 13 16 16 16 16 17 17 19 19 18 18 19 19 18 18 18 18 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">10 13 20 11 14 23 9 11 21 10 12 22 12 24 25 9 15 9 15 17 18 17 18 15 16 7 31 8 16 6 31 7 16 7 16 2 11 21 2 11 21 2 11 21 5 15 5 15 5 15 3 12 22 3 12 22 3 12 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 17 27 17 27 6 16 6 16 6 15 6 15 7 8 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-33.3287 -155.3875 82.304 11.5795 134.3744 -105.7751 66.353 179.0923 -58.9128 40.3387 153.0854 -83.1309 171.7282 -67.7549 53.7514 177.5982 0.6598 -8.6307 174.431 -1.0132 178.5463 -173.9907 5.5687 179.4242 -0.3004 -0.456 179.7101 -179.73 0.5506 0.3332 -179.8307 175.7304 -4.5679 1.2167 -179.0817 158.0536 41.722 -75.7035 -84.8896 158.7788 41.3532 40.3811 -75.9505 166.6239 15.0764 -168.75 -98.932 77.2416 137.3338 -46.4926 -39.8909 -155.447 82.9039 81.1115 -34.4446 -156.0937 -162.3141 82.1299 -39.5193 -101.8949 137.9547 14.7593 15.0556 -105.0949 131.7098 135.8216 15.6711 -107.5243 64.0548 -57.112 -175.901 -177.4946 61.3386 -57.4504 -54.6981 -175.865 65.3461 -0.0324 -177.6337 -176.4852 5.9135 179.6591 -0.5837 -2.7052 177.052 -179.2386 0.982 1.1225 -178.6569 179.2607 -0.4365 -1.2178</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.1277"
                                 y3="0.4971"
                                 z3="-0.9926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.8041"
                                 y3="-2.4236"
                                 z3="1.0701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.0572"
                                 y3="-1.8239"
                                 z3="-0.3486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.4338"
                                 y3="2.8895"
                                 z3="-0.3426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.1241"
                                 y3="-1.0117"
                                 z3="-0.4335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="2.9177" y3="1.8765" z3="0.4887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="4.5781" y3="0.1371" z3="0.1128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.9698"
                                 y3="-2.0829"
                                 z3="-0.5438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3534"
                                 y3="-0.6080"
                                 z3="-0.4843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0549"
                                 y3="-1.0617"
                                 z3="0.7870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.5105"
                                 y3="-0.7839"
                                 z3="0.4620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4254"
                                 y3="0.5010"
                                 z3="-0.3550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.0685"
                                 y3="-0.1522"
                                 z3="-0.2629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.5342"
                                 y3="1.7553"
                                 z3="0.5005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.5686"
                                 y3="1.0754"
                                 z3="0.1121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.3008"
                                 y3="-0.3571"
                                 z3="-0.1736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.9782"
                                 y3="0.9523"
                                 z3="0.1701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.6229"
                                 y3="-0.7652"
                                 z3="-0.2006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.1726"
                                 y3="1.3859"
                                 z3="0.4342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.3661"
                                 y3="-1.3968"
                                 z3="-1.2477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.7486"
                                 y3="-0.4589"
                                 z3="1.6510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.1437"
                                 y3="-0.6990"
                                 z3="1.3502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.1707"
                                 y3="0.5301"
                                 z3="-1.1579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.7212"
                                 y3="1.8128"
                                 z3="1.2313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.4946"
                                 y3="1.7902"
                                 z3="1.0239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.0462"
                                 y3="-1.9815"
                                 z3="-0.7077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.0155"
                                 y3="1.9609"
                                 z3="0.3219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.8467"
                                 y3="-2.5246"
                                 z3="1.2050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.9848"
                                 y3="-2.6513"
                                 z3="0.1574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.5071"
                                 y3="3.6759"
                                 z3="0.2247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.9630"
                                 y3="2.0864"
                                 z3="0.6809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.2577"
                                 y3="-2.7605"
                                 z3="-0.7791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.9457"
                                 y3="-2.3469"
                                 z3="-0.5535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.14209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N4O4/c12-11-7-4(13-3-14-11)1-5(15-7)10-9(18)8(17)6(2-16)19-10/h1,3,6,8-10,15-18H,2,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,17,13,12,16,11,10,9,18,8,6,7,5,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,11.3,13.2,14.2/rA:33OOOONN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s5s9;s4s12;s13;s5;s6s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s14;s14;s5;s15;s2;s3;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.590256 0.000000 3.086219 2.729251 0.000000 2.802138 5.734167 4.754451 0.000000 3.628123 3.581708 5.245259 6.000173 0.000000 5.436272 6.412822 7.939979 6.485274 3.522663 0.000000 6.805826 6.943060 8.867176 8.483728 3.680802 2.433874 0.000000 6.636063 6.004887 8.033549 8.920680 3.042638 4.224905 2.393648 0.000000 1.441928 2.432220 2.967720 4.071934 2.510689 5.036047 6.007861 5.524068 0.000000 2.366883 1.413442 2.424818 4.334668 3.405607 5.783490 6.774094 6.253870 1.521233 0.000000 2.380957 2.443400 1.427429 3.761267 4.725815 6.957025 8.148351 7.658585 2.362098 1.517092 0.000000 1.445882 3.634943 2.409226 2.388547 4.795036 6.545132 8.025414 7.835890 2.353674 2.371596 1.525024 0.000000 2.403611 3.231529 4.452339 4.639439 1.371910 3.577495 4.534461 4.361955 1.509494 2.537382 3.705910 3.555628 0.000000 2.406378 4.558607 3.715531 1.416795 5.498036 6.453049 8.281201 8.493077 3.363169 3.194667 2.539602 1.522165 4.147383 0.000000 2.970661 4.334798 5.478705 4.417795 2.227610 2.510350 4.117827 4.687561 2.623664 3.450426 4.496497 4.062038 1.377580 4.176851 0.000000 4.583888 4.761031 6.527349 6.592011 1.371376 2.410016 2.347840 2.429196 3.675957 4.515677 5.861515 5.792979 2.243462 6.242105 2.265877 0.000000 4.291561 5.149028 6.663512 5.771079 2.225110 1.355844 2.725310 3.699806 3.736621 4.550017 5.764150 5.447779 2.248191 5.580370 1.416153 1.391664 0.000000 5.940544 5.815264 7.754140 7.948208 2.521707 2.819755 1.350841 1.405154 4.986859 5.770674 7.164132 7.162795 3.607410 7.620272 3.579712 1.383916 2.406712 0.000000 6.520698 7.116010 8.868213 7.792403 3.974260 1.348493 1.351751 3.609735 5.946087 6.700520 7.983660 7.689960 4.437943 7.715933 3.631663 2.628898 2.252365 2.309193 0.000000 2.057175 2.572617 2.869288 4.844271 2.648078 5.663967 6.287871 5.425683 1.097792 2.174107 2.810191 2.939264 2.139378 4.206257 3.421095 3.959902 4.325826 5.136678 6.422570 0.000000 2.836595 2.049529 3.345334 4.245718 3.592093 5.345970 6.538227 6.336767 2.176676 1.097125 2.150265 2.785157 2.656865 3.068338 3.176744 4.442653 4.251304 5.689926 6.320166 3.070574 0.000000 3.314155 2.920005 2.039315 4.030740 5.570376 7.565630 8.848730 8.445786 3.340576 2.193589 1.094098 2.205371 4.543535 2.667784 5.185283 6.631021 6.449580 7.920192 8.622454 3.866661 2.425826 0.000000 2.049942 4.391938 2.491820 2.602788 5.562087 7.400642 8.849329 8.571618 3.112264 3.285281 2.187815 1.095887 4.386043 2.157901 4.936721 6.605776 6.304824 7.958293 8.536851 3.403937 3.838569 2.793203 0.000000 2.651234 4.337527 4.184085 2.035741 5.053285 5.687944 7.572238 7.943358 3.267175 2.983975 2.820934 2.175561 3.725089 1.094689 3.552344 5.648247 4.893972 6.996001 6.952848 4.275894 2.506535 2.889080 3.074841 0.000000 3.367580 4.999704 3.890603 2.049653 6.445498 7.432098 9.266970 9.439526 4.230032 3.760531 2.812503 2.169468 5.123539 1.094319 5.194065 7.226504 6.582415 8.597865 8.696641 5.010454 3.604472 2.534900 2.540278 1.785630 0.000000 4.037111 3.388250 5.118445 6.627997 1.010824 4.451747 4.199524 2.929946 2.773894 3.563282 4.854478 5.126637 2.121340 6.033530 3.200752 2.120839 3.200990 2.894118 4.734733 2.540210 3.961399 5.728422 5.807483 5.687683 6.922761 0.000000 2.886522 4.794031 5.577600 3.603975 3.271952 2.939151 4.946830 5.743202 3.006523 3.675810 4.446187 3.770533 2.194137 3.529224 1.081341 3.314195 2.239455 4.576307 4.228879 3.944859 3.259689 5.017420 4.637099 2.858278 4.536990 4.210677 0.000000 3.949820 0.972118 3.634827 6.196824 2.976172 5.835535 6.140521 5.143158 2.604580 1.942820 3.267708 4.270544 2.936086 5.102599 4.019640 4.062678 4.597816 5.004850 6.409330 2.749081 2.297707 3.771486 5.095436 4.725196 5.653094 2.745259 4.646555 0.000000 3.831937 2.374936 0.972558 5.590534 5.397991 8.261673 9.005577 8.005649 3.392804 2.578321 1.950622 3.242295 4.780313 4.442846 5.884199 6.699379 6.967314 7.846186 9.105975 3.225781 3.469589 2.293359 3.447590 4.762157 4.553860 5.148591 6.087265 3.310769 0.000000 3.672783 6.388960 5.556895 0.972434 6.622298 6.677244 8.826442 9.468812 4.846948 4.986975 4.466110 3.228423 5.260895 1.940491 4.835970 7.082050 6.124500 8.410776 8.016594 5.699485 4.714152 4.561991 3.499715 2.258766 2.273707 7.321754 3.891265 6.817985 6.345564 0.000000 7.456843 8.141573 9.885056 8.496986 5.057397 2.065006 2.066557 4.457510 6.965227 7.692380 8.949120 8.599525 5.464267 8.505562 4.544932 3.713243 3.233594 3.271778 1.084571 7.477278 7.243288 9.546643 9.446043 7.708744 9.468452 5.815268 4.993004 7.435632 10.138194 8.630019 0.000000 6.297624 5.399524 7.387172 8.768649 2.780286 4.819200 3.306815 1.010739 5.097294 5.793299 7.159316 7.448562 4.152191 8.255891 4.768608 2.656806 4.040171 2.109326 4.416081 4.843428 6.022108 7.972730 8.133429 7.791279 9.168306 2.345777 5.849586 4.564910 7.303613 9.391346 5.341544 0.000000 7.636369 6.942749 9.020406 9.883339 4.049912 4.799591 2.597949 1.011025 6.535076 7.242726 8.659187 8.844504 5.356140 9.478801 5.595906 3.331535 4.496040 2.091916 3.937897 6.420547 7.296439 9.431693 9.578683 8.903369 10.427035 3.919617 6.628497 6.056055 8.963920 10.408148 4.601977 1.752514 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7473430 0.2056619 0.1703656</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-14.02757 -13.98999 -13.98266 -9.99216 -9.97467 -9.97099 -9.97017 -9.95701 -9.95329 -9.95037 -9.94303 -9.94173 -9.93036 -9.89275 -0.99859 -0.97275 -0.95469 -0.94942 -0.94450 -0.90445 -0.85521 -0.79689 -0.73776 -0.73184 -0.72715 -0.69464 -0.63829 -0.60499 -0.58693 -0.56927 -0.56085 -0.54575 -0.52787 -0.51681 -0.49175 -0.48062 -0.47772 -0.47530 -0.46486 -0.44981 -0.43460 -0.42413 -0.42069 -0.40525 -0.39585 -0.38914 -0.37516 -0.37060 -0.35532 -0.35086 -0.34759 -0.32747 -0.31506 -0.31203 -0.28827 -0.27886 -0.25355 -0.24921 -0.23904 -0.23265 -0.22182 -0.21967 -0.20653 -0.19665 -0.19280</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.05612 -0.02709 -0.01278 0.00978 0.02130 0.03358 0.05615 0.06714 0.07092 0.08622 0.09494 0.10028 0.10938 0.12028 0.12298 0.12814 0.13210 0.14097 0.14522 0.15537 0.15975 0.16424 0.17218 0.17860 0.19895 0.20086 0.20848 0.21525 0.22326 0.22815 0.23190 0.24341 0.25312 0.25748 0.26187 0.26619 0.27576 0.29343 0.30530 0.31937 0.32594 0.32721 0.33808 0.34474 0.35096 0.35656 0.36332 0.36579 0.37798 0.38022 0.38906 0.39696 0.40417 0.40966 0.41609 0.42366 0.42959 0.43886 0.44145 0.45368 0.45718 0.46637 0.47477 0.48320 0.48544 0.50536 0.51630 0.52845 0.55688 0.57556 0.59424 0.60333 0.60912 0.62568 0.64019 0.64484 0.65807 0.66768 0.67703 0.68723 0.70485 0.72289 0.73492 0.76084 0.77436 0.78006 0.79628 0.80826 0.81978 0.83225 0.84313 0.85035 0.85578 0.87558 0.89615 0.90872 0.91625 0.94238 0.94858 0.95607 0.98387 0.99363 1.00464 1.02113 1.04629 1.05300 1.07643 1.09063 1.09776 1.10159 1.10671 1.14563 1.16051 1.16695 1.19323 1.20709 1.21779 1.26671 1.31743 1.33858 1.37305 1.41898 1.45773 1.48685 1.50596 1.70495 1.72418 1.78638 1.84173 22.33915 22.43856 22.48941 22.51608 22.54146 22.57233 22.60329 22.62926 22.65023 22.70545 22.78662 31.44713 31.50536 31.54246 31.55890 41.48919 41.50457 41.53497 41.58453</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="218">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="218">1.13235 0.85931 0.94612 0.91574 1.00734 1.16595 1.25818 0.19857 0.33777 0.40102 1.13224 0.85955 0.93996 0.89378 1.06737 1.06074 1.34971 0.28605 0.32262 0.51307 1.13228 0.85949 0.94261 0.90972 1.30321 0.99247 1.17166 0.49509 0.20331 0.40732 1.13230 0.85951 0.94464 0.90367 1.36524 0.96455 1.13465 0.52089 0.18042 0.40660 1.15906 0.83109 0.82550 0.72411 0.98988 1.01201 1.15139 0.12775 0.19844 0.44362 1.15975 0.83029 0.89068 0.73596 0.93446 1.11945 0.88159 -0.10923 0.27781 0.28457 1.15965 0.83045 0.88209 0.70392 1.13061 0.93669 0.89864 0.26108 -0.07203 0.27752 1.15905 0.83138 0.81589 0.74027 0.98903 0.96509 1.19825 0.20199 0.20828 0.53364 1.17433 0.81391 0.73841 0.61765 0.85890 0.83997 0.90292 0.02054 0.14003 0.11132 1.17433 0.81398 0.74663 0.52973 0.91424 0.75628 0.93018 0.09739 0.11307 0.16068 1.17434 0.81402 0.74317 0.55949 0.88943 0.82428 0.88162 0.13022 0.02638 0.15518 1.17437 0.81397 0.74979 0.52798 0.78922 0.90122 0.89425 0.05501 0.01048 0.14401 1.17433 0.81394 0.76165 0.31827 0.86997 0.88408 0.83515 -0.18210 -0.07496 0.19675 1.17433 0.81419 0.74728 0.59514 0.96439 0.80125 0.86094 0.22573 0.06401 0.13052 1.17423 0.81403 0.74027 0.56850 0.91035 0.93110 0.83272 0.12281 0.15317 0.22272 1.17408 0.81396 0.75530 0.21521 0.87815 0.91881 0.89591 -0.01123 0.09982 0.20737 1.17425 0.81394 0.76710 0.30378 0.93429 0.89187 0.81752 -0.13654 0.11648 0.21918 1.17432 0.81408 0.76915 0.23670 0.92579 0.84814 0.80605 0.20444 -0.04254 0.15975 1.17440 0.81419 0.78001 0.47389 0.92163 0.88806 0.77741 0.19962 0.20502 0.21401 0.51677 0.22838 0.52021 0.22460 0.52299 0.23431 0.51385 0.20376 0.52326 0.28017 0.52253 0.27639 0.49982 0.20363 0.51142 0.20600 0.49440 0.15275 0.49121 0.14749 0.49966 0.15287 0.52165 0.23271 0.50099 0.20413 0.48919 0.17699</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8835 -5.3910 2.9400</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.4229</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.4384 -98.6999 -114.0930</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.3755 -17.7364 8.6198</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.0280 11.7105 -3.6826 -20.3755 -17.7364 8.6198</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-38.6399 -19.0611 -3.1742 12.0647 -16.2335 34.6963 5.3508 -3.0077 4.5992 -8.5664</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6216.4797 -1291.7694 -330.9638 -205.4863 -207.2386 -194.9050 65.7737 22.1762 -12.2025 -1035.9433 -1088.4891 -320.7074 78.4597 -97.1914 2.5865</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.814091"
                                 y3="-0.60368"
                                 z3="-0.768286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.191874"
                                 y3="-0.597199"
                                 z3="2.896192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.256457"
                                 y3="-1.22457"
                                 z3="1.318004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.19602"
                                 y3="0.941608"
                                 z3="-2.767605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.795605"
                                 y3="-0.181735"
                                 z3="-0.427782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.660277"
                                 y3="-1.111789"
                                 z3="1.553652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.536428"
                                 y3="0.214566"
                                 z3="-0.318546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.208495"
                                 y3="1.12544"
                                 z3="-2.025276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.328714"
                                 y3="-1.052405"
                                 z3="0.556138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.071929"
                                 y3="-0.096442"
                                 z3="1.53361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.491147"
                                 y3="-0.04778"
                                 z3="0.914408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.231204"
                                 y3="-0.140505"
                                 z3="-0.60979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.165398"
                                 y3="-0.936365"
                                 z3="0.564766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.411973"
                                 y3="1.188699"
                                 z3="-1.338448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.119684"
                                 y3="-1.413426"
                                 z3="1.470392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.171526"
                                 y3="-0.173891"
                                 z3="-0.183978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.40145"
                                 y3="-0.931738"
                                 z3="1.016283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.289805"
                                 y3="0.3925"
                                 z3="-0.855625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.648398"
                                 y3="-0.514748"
                                 z3="0.841033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.652449"
                                 y3="-2.090636"
                                 z3="0.770539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.596776"
                                 y3="0.904797"
                                 z3="1.50883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.028328"
                                 y3="0.878417"
                                 z3="1.202915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.896365"
                                 y3="-0.9056"
                                 z3="-1.047811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.689978"
                                 y3="1.93945"
                                 z3="-0.948087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.446118"
                                 y3="1.548026"
                                 z3="-1.144624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.265306"
                                 y3="0.176616"
                                 z3="-1.223579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.945837"
                                 y3="-2.058601"
                                 z3="2.329425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.297554"
                                 y3="-0.654312"
                                 z3="3.316385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.046645"
                                 y3="-1.394919"
                                 z3="2.276026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.435998"
                                 y3="1.752554"
                                 z3="-3.282152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.667076"
                                 y3="-0.622762"
                                 z3="1.227115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.339693"
                                 y3="1.258893"
                                 z3="-2.533438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.082343"
                                 y3="1.468241"
                                 z3="-2.420284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.14209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N4O4/c12-11-7-4(13-3-14-11)1-5(15-7)10-9(18)8(17)6(2-16)19-10/h1,3,6,8-10,15-18H,2,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,17,13,12,16,11,10,9,18,8,6,7,5,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,11.3,13.2,14.2/rA:33OOOONN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s5s9;s4s12;s13;s5;s6s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s14;s14;s5;s15;s2;s3;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.683905 0.000000 3.271583 2.673345 0.000000 2.880090 5.954396 4.744371 0.000000 2.665425 4.488479 5.445971 4.761274 0.000000 5.968104 6.026183 7.921042 8.360532 3.605194 0.000000 6.418792 7.500904 9.058931 8.143539 3.763343 2.456010 0.000000 5.458594 7.506818 8.510322 6.450012 3.175332 4.244765 2.346492 0.000000 1.480217 2.535371 3.030141 4.302347 2.497778 5.088083 6.063842 5.656234 0.000000 2.371180 1.456632 2.468060 4.565258 3.475209 5.821470 6.870050 6.483945 1.556176 0.000000 2.439878 2.432579 1.460624 3.824031 4.493958 7.258348 8.125944 7.409683 2.411171 1.549180 0.000000 1.499287 3.685198 2.437771 2.414202 4.031130 7.288098 7.781196 6.713862 2.410480 2.437216 1.548983 0.000000 2.409581 3.332764 4.494800 5.092210 1.397060 3.636323 4.605517 4.496643 1.498637 2.578713 3.779174 3.681016 0.000000 2.467982 4.755024 3.686971 1.466349 4.517866 7.979549 8.072560 6.656301 3.598885 3.419945 2.571091 1.526566 4.575555 0.000000 3.778148 3.696694 5.381615 6.490925 2.285860 2.559791 4.186263 4.798820 2.638342 3.453236 4.840855 4.987756 1.399431 5.932669 0.000000 4.051083 5.357788 6.684223 6.060529 1.397376 2.472932 2.400369 2.480715 3.683916 4.578538 5.769595 5.419586 2.273000 5.862159 2.319431 0.000000 4.589455 4.974395 6.671170 7.011341 2.286169 1.380517 2.766571 3.759573 3.760375 4.580007 5.959402 5.915822 2.281188 6.620944 1.442624 1.437993 0.000000 5.200938 6.715984 8.017833 6.784033 2.594962 2.864393 1.369008 1.382713 5.040986 5.890305 7.021978 6.547372 3.680395 6.766157 3.658025 1.422131 2.459028 0.000000 6.660448 7.142814 8.945825 8.756604 4.069988 1.356712 1.374431 3.602675 6.008003 6.768857 8.153259 8.020789 4.511249 8.521822 3.695340 2.702171 2.292022 2.355318 0.000000 2.145960 2.653250 2.798329 4.908724 3.327588 5.458614 6.693450 6.464403 1.108466 2.176017 2.752230 2.863701 2.163158 4.277591 2.938219 4.382670 4.223451 5.765089 6.495311 0.000000 2.740070 2.129532 3.412407 4.565833 3.264123 5.630740 6.436763 5.969022 2.193198 1.108541 2.202131 2.872727 2.717791 3.388589 3.571385 4.269574 4.427333 5.452684 6.439197 3.085578 0.000000 3.314376 2.901239 2.118452 4.057310 5.201290 7.949753 8.724138 7.928042 3.381465 2.210702 1.108891 2.226995 4.613892 2.633381 5.641463 6.439643 6.682330 7.617661 8.795307 3.827143 2.450862 0.000000 2.122535 4.307617 2.414226 2.619227 4.787796 7.994558 8.538068 7.453831 3.031012 3.262980 2.179533 1.104388 4.370271 2.169146 5.635600 6.172593 6.627491 7.305001 8.759764 3.121837 3.886137 2.875048 0.000000 2.695741 4.632621 4.195240 2.135981 4.113323 7.476262 7.456038 6.051028 3.614821 3.268892 2.838986 2.175680 4.325761 1.112334 5.621774 5.355772 6.166451 6.177330 7.942027 4.502414 2.881326 2.746594 3.091864 0.000000 3.420385 5.100176 3.713192 2.136483 5.566111 8.948125 9.118479 7.716685 4.401481 3.938780 2.774559 2.147836 5.510017 1.111818 6.825442 6.905146 7.596574 7.827085 9.534573 4.971146 3.946304 2.476664 2.516323 1.809936 0.000000 2.267167 4.858913 5.373016 3.866523 1.021237 4.571523 4.366121 3.194581 2.686780 3.624819 4.328081 3.564110 2.108764 3.815742 3.242789 2.199386 3.287635 3.054438 4.894088 3.576971 3.385802 4.981535 4.303671 3.452127 4.907597 0.000000 4.396568 3.507443 5.364927 7.220523 3.338771 2.977660 5.007133 5.849886 3.054597 3.686503 5.072722 5.455800 2.232157 6.556582 1.088307 3.372187 2.261188 4.652593 4.278755 3.030222 3.989986 5.885356 6.015153 6.320257 7.358666 4.252430 0.000000 4.117512 0.989764 3.615775 6.570089 4.315487 5.281723 6.928421 7.211473 2.788980 2.022168 3.308961 4.406569 3.129088 5.434605 3.134802 4.951551 4.364638 6.288509 6.442142 2.944539 2.405745 3.777980 5.085585 5.181908 5.887644 4.872807 2.824698 0.000000 3.857226 2.112140 0.995413 5.623268 5.677127 7.745878 9.109961 8.802867 3.234575 2.477242 1.994334 3.250605 4.569463 4.488019 5.228799 6.797660 6.586305 8.174693 8.856504 2.912505 3.446613 2.513953 3.363022 4.832542 4.530050 5.771471 5.036686 3.031228 0.000000 3.808142 6.726152 5.540564 0.989940 5.458513 9.052435 8.643376 6.791340 5.200088 5.335825 4.566767 3.281331 5.916005 2.023980 7.305090 6.689858 7.730315 7.278338 9.354078 5.863059 5.201436 4.607689 3.502856 2.457506 2.373015 4.518955 8.075592 7.342114 6.416605 0.000000 7.742729 8.034275 9.942180 9.846802 5.163761 2.091177 2.090108 4.436089 7.041015 7.762935 9.181582 9.098691 5.550272 9.606906 4.622025 3.796254 3.286979 3.319636 1.094730 7.479209 7.428079 9.810962 9.834363 9.007597 10.611982 5.985318 5.056364 7.271322 9.800654 10.432717 0.000000 4.882506 7.311707 8.031836 5.549740 2.982181 4.905953 3.289683 1.015310 5.323983 6.151440 6.898821 6.057527 4.375566 5.874912 4.965921 2.757011 4.171714 2.113861 4.456790 6.170317 5.653415 7.393023 6.766131 5.317339 6.932506 2.681443 6.049466 7.149150 8.423715 5.844902 5.362263 0.000000 6.464510 8.479195 9.526888 7.305651 4.182718 4.756770 2.489015 1.018407 6.670254 7.480412 8.412862 7.704149 5.480429 7.577156 5.676153 3.368810 4.516114 2.057545 3.858607 7.465574 6.928766 8.902721 8.436740 6.946491 8.623707 4.203590 6.695970 8.146035 9.814961 7.572919 4.493016 1.758823 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6795379 0.2072770 0.1655152</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= 211 211 211 211 212 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8903 LenP2D= 28971.</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= 218 RedAO= T EigKep= 1.05D-03 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 212 212 212 212 213 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-945.936837377494</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.945227987980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008390610486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.195638462520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250410474540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.203427255985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007788793465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.243643960408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040216704424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246615727582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002971767174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246835249334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000219521752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246884591563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049342229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246890903018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006311455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246957865511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066962493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246958245640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000380129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246958256419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246958370847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246958377563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246958377851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246958377845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.246958377872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-946.246958378</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.434825358923e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.160577028072e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.797423891495e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</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=  23871 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">-7.41034798e-01 -2.12098993e+00 1.15666732e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013064167 0.011944025 -0.014792709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013697495 -0.028137598 0.004128072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009472312 -0.002270363 -0.023698487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000347742 0.013935439 -0.028465963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002378072 -0.033867269 -0.007335632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009271876 0.014368040 0.004778935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015293599 -0.014661937 -0.003195718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001557792 0.019159267 0.005965291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025958706 0.010634077 -0.008578354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003071234 0.013516120 0.007105242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011725598 0.001800888 0.007118044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011953701 0.008837958 0.005071867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027725561 0.003314968 -0.002566932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003124134 -0.008107324 0.009456095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015651376 0.017836837 0.006891826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002367930 -0.014684215 -0.003760581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007932144 0.022089528 0.005779392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017302747 -0.030786751 -0.007549100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004568132 0.018671012 0.005483564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000887325 -0.012713452 -0.000953779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002817335 0.009968667 0.002801709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001034605 0.007575426 0.011219261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007257254 -0.001265257 -0.000634901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007530195 -0.009140579 0.011328577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010712415 -0.007742577 0.008180206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002947990 -0.005471648 -0.004842731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001821019 0.003540924 -0.001747160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014120295 -0.006775257 0.005151918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002368811 -0.017185611 0.004739276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227984 0.016688708 0.003182438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006302072 0.004015775 0.001540577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060280 -0.004108349 -0.001721092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005641374 -0.000979473 -0.000079151</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033867269</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011593043</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">-946.282842732057</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282849230199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006498143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282849140794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282849304042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282849306267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282849309951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282849309962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282849310003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-946.282849310</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.420886870097e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.113212577809e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.774700467503e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</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=  23871 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="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.799275 -18.786223 -18.777080 -18.770133 -14.057232 -14.024101 -13.987338 -13.983311 -9.991938 -9.983786 -9.977488 -9.977344 -9.968843 -9.968527 -9.957854 -9.946436 -9.944237 -9.936775 -9.903606 -0.980659 -0.959153 -0.942436 -0.936164 -0.919812 -0.889138 -0.849293 -0.783414 -0.734527 -0.727714 -0.712706 -0.687425 -0.636228 -0.597275 -0.585070 -0.560162 -0.545840 -0.542647 -0.524002 -0.506890 -0.483853 -0.478605 -0.473577 -0.464144 -0.462042 -0.448122 -0.430165 -0.413713 -0.406634 -0.396849 -0.392606 -0.383634 -0.376321 -0.367551 -0.358647 -0.344047 -0.340688 -0.330000 -0.312434 -0.309004 -0.299606 -0.290740 -0.259528 -0.242715 -0.236639 -0.235747 -0.233067 -0.231263 -0.208321 -0.190786 -0.189847 -0.054884 -0.029438 -0.007932 0.007565 0.016659 0.027905 0.049046 0.057798 0.062275 0.079057 0.091114 0.099049 0.105322 0.109473 0.112075 0.118142 0.123092 0.130857 0.132463 0.142285 0.151789 0.157512 0.161078 0.171538 0.178522 0.185031 0.191677 0.202645 0.211533 0.216396 0.226710 0.229246 0.237908 0.248443 0.253568 0.263273 0.276670 0.278533 0.294299 0.303504 0.312820 0.322805 0.331377 0.333463 0.341281 0.342550 0.350766 0.354703 0.363898 0.365561 0.379190 0.381527 0.384900 0.401519 0.406353 0.411584 0.418107 0.423866 0.431034 0.441094 0.444817 0.447608 0.462674 0.480158 0.491577 0.508878 0.516696 0.529208 0.546285 0.569135 0.574447 0.585028 0.607911 0.624546 0.632238 0.637949 0.652041 0.658720 0.664541 0.689358 0.699852 0.714475 0.723682 0.744567 0.759649 0.761877 0.788991 0.803680 0.817539 0.827410 0.835047 0.844828 0.860604 0.877088 0.888326 0.901011 0.913998 0.939688 0.949916 0.953415 0.965233 0.984449 0.988460 0.997409 1.011027 1.024727 1.045091 1.071699 1.089399 1.099166 1.116949 1.124171 1.150219 1.163455 1.191777 1.199994 1.230846 1.274535 1.310869 1.330363 1.340381 1.407785 1.445427 1.478611 1.507391 1.639471 1.683058 1.748517 1.823169 22.334688 22.436680 22.474266 22.502394 22.519554 22.561738 22.591461 22.615505 22.639803 22.685014 22.754320 31.451682 31.497102 31.544227 31.557349 41.460549 41.483095 41.523903 41.556047</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">29.118268 29.117376 29.118970 29.117938 22.044877 22.046280 22.046276 22.046275 15.956620 15.958182 15.956840 15.958464 15.958147 15.958826 15.954678 15.952716 15.956023 15.954028 15.954080 2.305748 2.481752 2.560738 2.573814 1.863722 1.894007 1.927491 2.110696 1.649253 1.885975 1.782864 1.748595 1.707604 1.740535 1.665946 1.754918 1.465040 1.522165 1.485340 1.485662 1.528482 1.616950 1.599221 1.562314 1.586728 1.577889 1.531159 1.478842 1.244188 1.538948 1.305293 1.598884 1.488748 1.627001 1.497295 1.708665 1.437772 2.048019 2.273625 1.357483 2.165084 2.010314 2.295601 1.543915 2.203485 2.176711 2.089691 2.053773 1.541526 1.680889 1.889116 1.838751 1.751657 1.846140 1.663943 1.661588 1.408253 1.732240 1.813695 1.667872 1.530012 1.398363 1.519426 1.924197 1.370587 1.933246 1.847193 1.652352 1.514124 1.349217 1.483822 1.876666 1.757167 1.716006 1.716585 2.027361 1.654119 1.782990 1.881603 1.671004 1.611706 1.799268 2.015405 1.557167 2.194753 1.664190 1.286408 1.342560 1.256890 1.500253 1.587466 1.902460 2.082035 1.641189 1.957482 1.753901 2.035305 1.792618 1.919038 2.237882 1.691016 2.299705 2.198103 1.762029 2.188550 2.299995 2.257238 2.573506 2.000238 2.001550 2.006614 2.221062 2.100129 1.973812 1.812547 1.943343 2.013787 2.265004 2.034363 2.228531 3.080632 2.376968 3.308132 2.383887 2.359755 2.537251 2.496139 2.185848 2.294504 2.203311 2.223822 2.369994 2.396409 2.181478 2.601766 2.684304 2.727430 2.498308 2.667369 2.748547 2.750658 2.808020 2.644837 2.957083 2.897283 3.095107 2.782192 2.953770 2.890963 2.595399 2.943070 2.875141 2.837479 2.921052 2.806882 2.889878 2.924000 2.662516 2.731369 2.673341 2.683859 2.892010 2.790266 2.837890 2.871612 2.758147 2.776785 3.096339 3.269014 3.137381 3.074970 3.314561 3.119627 4.017802 3.960158 3.913825 4.614464 4.837747 5.060464 5.187245 57.411148 57.415923 57.411127 57.399779 57.405193 57.409401 57.380472 57.387311 57.391606 57.395354 57.386163 80.071383 80.072383 80.071903 80.069093 105.852928 105.848253 105.845658 105.843212</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.420886870097D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7736.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T08:59:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.222370 -0.425092 -0.417161 -0.412471 -0.462863 -0.005333 -0.008626 -0.642884 -0.217998 -0.236508 -0.198115 -0.060298 0.402914 -0.377778 -0.469908 0.052632 0.098128 0.104116 -0.448245 0.254850 0.255190 0.242697 0.282392 0.196564 0.201076 0.296547 0.282580 0.352853 0.361297 0.347467 0.245642 0.294878 0.333824</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-14.02410 -13.98734 -13.98331 -9.99194 -9.98379 -9.97749 -9.97734 -9.96884 -9.96853 -9.95785 -9.94644 -9.94424 -9.93678 -9.90361 -0.98066 -0.95915 -0.94244 -0.93616 -0.91981 -0.88914 -0.84929 -0.78341 -0.73453 -0.72771 -0.71271 -0.68743 -0.63623 -0.59727 -0.58507 -0.56016 -0.54584 -0.54265 -0.52400 -0.50689 -0.48385 -0.47861 -0.47358 -0.46414 -0.46204 -0.44812 -0.43016 -0.41371 -0.40663 -0.39685 -0.39261 -0.38363 -0.37632 -0.36755 -0.35865 -0.34405 -0.34069 -0.33000 -0.31243 -0.30900 -0.29961 -0.29074 -0.25953 -0.24272 -0.23664 -0.23575 -0.23307 -0.23126 -0.20832 -0.19079 -0.18985</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.05488 -0.02944 -0.00793 0.00757 0.01666 0.02790 0.04905 0.05780 0.06228 0.07906 0.09111 0.09905 0.10532 0.10947 0.11208 0.11814 0.12309 0.13086 0.13246 0.14229 0.15179 0.15751 0.16108 0.17154 0.17852 0.18503 0.19168 0.20264 0.21153 0.21640 0.22671 0.22925 0.23791 0.24844 0.25357 0.26327 0.27667 0.27853 0.29430 0.30350 0.31282 0.32280 0.33138 0.33346 0.34128 0.34255 0.35077 0.35470 0.36390 0.36556 0.37919 0.38153 0.38490 0.40152 0.40635 0.41158 0.41811 0.42387 0.43103 0.44109 0.44482 0.44761 0.46267 0.48016 0.49158 0.50888 0.51670 0.52921 0.54628 0.56913 0.57445 0.58503 0.60791 0.62455 0.63224 0.63795 0.65204 0.65872 0.66454 0.68936 0.69985 0.71447 0.72368 0.74457 0.75965 0.76188 0.78899 0.80368 0.81754 0.82741 0.83505 0.84483 0.86060 0.87709 0.88833 0.90101 0.91400 0.93969 0.94992 0.95341 0.96523 0.98445 0.98846 0.99741 1.01103 1.02473 1.04509 1.07170 1.08940 1.09917 1.11695 1.12417 1.15022 1.16345 1.19178 1.19999 1.23085 1.27453 1.31087 1.33036 1.34038 1.40778 1.44543 1.47861 1.50739 1.63947 1.68306 1.74852 1.82317 22.33469 22.43668 22.47427 22.50239 22.51955 22.56174 22.59146 22.61551 22.63980 22.68501 22.75432 31.45168 31.49710 31.54423 31.55735 41.46055 41.48309 41.52390 41.55605</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="218">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|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.59398403e+00 1.99395842e+00 -7.33756191e-01</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.508E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.5123942,4.6777899,7.8346043,-4.8575117,-6.2902079,-7.7350566</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.593984 1.9939584 -0.7337562</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.81409096"
                        y3="-0.60368019"
                        z3="-0.76828573">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000032840 0.000025316 -0.000009059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003500 -0.000012690 0.000003334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015604 0.000015421 -0.000007014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004658 0.000018279 0.000029756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000038638 -0.000027891 -0.000002534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010770 0.000001611 -0.000005691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004572 0.000004353 -0.000011169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000133 -0.000017271 -0.000005858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000040539 -0.000033800 0.000008975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006652 0.000031840 -0.000000262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000022617 -0.000026561 0.000023625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000054712 -0.000013768 -0.000014749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000022599 0.000021360 -0.000026376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008050 -0.000010160 -0.000037796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000014354 -0.000004319 0.000011511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006426 -0.000006145 -0.000011786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000015928 -0.000001715 0.000006065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008294 0.000019403 0.000005970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011979 -0.000008871 0.000020808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006348 0.000001673 0.000001053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007718 -0.000005026 0.000003051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003235 0.000003116 -0.000001387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007576 0.000001102 0.000002433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000561 0.000007067 0.000006000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000428 0.000003618 0.000006600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019603 0.000017287 0.000000714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006269 -0.000006431 -0.000003128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000874 0.000002450 0.000005119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005964 -0.000004612 0.000000885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000346 -0.000000583 -0.000000271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001274 -0.000006949 -0.000005653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001257 0.000010994 0.000003682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001090 0.000001898 0.000003152</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.19187413"
                        y3="-0.59719901"
                        z3="2.89619193"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.25645664"
                        y3="-1.22456996"
                        z3="1.31800377"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.19601953"
                        y3="0.94160757"
                        z3="-2.76760533"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.79560454"
                        y3="-0.18173489"
                        z3="-0.42778194"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.66027654"
                        y3="-1.11178902"
                        z3="1.55365185"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.53642819"
                        y3="0.21456591"
                        z3="-0.31854634"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.20849505"
                        y3="1.12543981"
                        z3="-2.0252765"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32871436"
                        y3="-1.05240481"
                        z3="0.55613843"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.07192871"
                        y3="-0.09644173"
                        z3="1.53360956"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.49114735"
                        y3="-0.04777964"
                        z3="0.91440827"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.23120371"
                        y3="-0.14050529"
                        z3="-0.6097899"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.16539817"
                        y3="-0.93636462"
                        z3="0.56476569"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.41197339"
                        y3="1.18869864"
                        z3="-1.33844817"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.11968402"
                        y3="-1.41342608"
                        z3="1.47039214"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.17152564"
                        y3="-0.17389095"
                        z3="-0.18397832"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.40145019"
                        y3="-0.93173825"
                        z3="1.01628293"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.28980477"
                        y3="0.39249968"
                        z3="-0.85562522"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.64839755"
                        y3="-0.51474825"
                        z3="0.84103256"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.65244926"
                        y3="-2.09063614"
                        z3="0.77053861"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.5967758"
                        y3="0.90479701"
                        z3="1.50882987"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.0283276"
                        y3="0.87841658"
                        z3="1.20291534"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8963649"
                        y3="-0.9056003"
                        z3="-1.04781129"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.68997825"
                        y3="1.93945009"
                        z3="-0.94808652"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.4461182"
                        y3="1.54802565"
                        z3="-1.1446241"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.2653056"
                        y3="0.17661586"
                        z3="-1.22357919"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.94583738"
                        y3="-2.05860114"
                        z3="2.32942546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.29755401"
                        y3="-0.65431233"
                        z3="3.31638496"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.04664481"
                        y3="-1.39491917"
                        z3="2.27602638"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.43599836"
                        y3="1.75255382"
                        z3="-3.28215196"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.66707647"
                        y3="-0.62276226"
                        z3="1.22711479"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.33969293"
                        y3="1.25889272"
                        z3="-2.53343838"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.08234297"
                        y3="1.46824068"
                        z3="-2.42028366"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.14209999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N4O4/c12-11-7-4(13-3-14-11)1-5(15-7)10-9(18)8(17)6(2-16)19-10/h1,3,6,8-10,15-18H,2,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,17,13,12,16,11,10,9,18,8,6,7,5,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,11.3,13.2,14.2/rA:33OOOONN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s5s9;s4s12;s13;s5;s6s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s14;s14;s5;s15;s2;s3;s4;s19;s8;s8;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100717</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N4O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.81409"
                        y3="-0.60368"
                        z3="-0.76829"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.19187"
                        y3="-0.5972"
                        z3="2.89619"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.25646"
                        y3="-1.22457"
                        z3="1.3180"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.19602"
                        y3="0.94161"
                        z3="-2.76761"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.79561"
                        y3="-0.18174"
                        z3="-0.42778"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.66028"
                        y3="-1.11179"
                        z3="1.55365"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.53643"
                        y3="0.21457"
                        z3="-0.31855"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.2085"
                        y3="1.12544"
                        z3="-2.02528"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32871"
                        y3="-1.05241"
                        z3="0.55614"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.07193"
                        y3="-0.09644"
                        z3="1.53361"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.49115"
                        y3="-0.04778"
                        z3="0.91441"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2312"
                        y3="-0.14051"
                        z3="-0.60979"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1654"
                        y3="-0.93637"
                        z3="0.56477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.41197"
                        y3="1.1887"
                        z3="-1.33845"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.11968"
                        y3="-1.41343"
                        z3="1.47039"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.17153"
                        y3="-0.17389"
                        z3="-0.18398"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.40145"
                        y3="-0.93174"
                        z3="1.01628"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.28981"
                        y3="0.3925"
                        z3="-0.85563"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.6484"
                        y3="-0.51475"
                        z3="0.84103"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.65245"
                        y3="-2.09064"
                        z3="0.77054"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.59678"
                        y3="0.9048"
                        z3="1.50883"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.02833"
                        y3="0.87842"
                        z3="1.20291"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.89637"
                        y3="-0.9056"
                        z3="-1.04781"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.68998"
                        y3="1.93945"
                        z3="-0.94809"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.44612"
                        y3="1.54803"
                        z3="-1.14462"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.26531"
                        y3="0.17662"
                        z3="-1.22358"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.94584"
                        y3="-2.0586"
                        z3="2.32943"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.29755"
                        y3="-0.65431"
                        z3="3.31639"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.04664"
                        y3="-1.39492"
                        z3="2.27603"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.4360"
                        y3="1.75255"
                        z3="-3.28215"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.66708"
                        y3="-0.62276"
                        z3="1.22712"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.33969"
                        y3="1.25889"
                        z3="-2.53344"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.08234"
                        y3="1.46824"
                        z3="-2.42028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.14209999999986</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/C11H14N4O4/c12-11-7-4(13-3-14-11)1-5(15-7)10-9(18)8(17)6(2-16)19-10/h1,3,6,8-10,15-18H,2,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,17,13,12,16,11,10,9,18,8,6,7,5,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,11.3,13.2,14.2/rA:33OOOONN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s5s9;s4s12;s13;s5;s6s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s14;s14;s5;s15;s2;s3;s4;s19;s8;s8;/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-15925.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=000100717-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">000100717</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000241 0.000055 0.040564 0.008284</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">-3.808797e-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">1450.1405619356</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.814091"
                                 y3="-0.60368"
                                 z3="-0.768286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.191874"
                                 y3="-0.597199"
                                 z3="2.896192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.256457"
                                 y3="-1.22457"
                                 z3="1.318004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.19602"
                                 y3="0.941608"
                                 z3="-2.767605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.795605"
                                 y3="-0.181735"
                                 z3="-0.427782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.660277"
                                 y3="-1.111789"
                                 z3="1.553652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.536428"
                                 y3="0.214566"
                                 z3="-0.318546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.208495"
                                 y3="1.12544"
                                 z3="-2.025276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.328714"
                                 y3="-1.052405"
                                 z3="0.556138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.071929"
                                 y3="-0.096442"
                                 z3="1.53361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.491147"
                                 y3="-0.04778"
                                 z3="0.914408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.231204"
                                 y3="-0.140505"
                                 z3="-0.60979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.165398"
                                 y3="-0.936365"
                                 z3="0.564766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.411973"
                                 y3="1.188699"
                                 z3="-1.338448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.119684"
                                 y3="-1.413426"
                                 z3="1.470392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.171526"
                                 y3="-0.173891"
                                 z3="-0.183978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.40145"
                                 y3="-0.931738"
                                 z3="1.016283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.289805"
                                 y3="0.3925"
                                 z3="-0.855625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.648398"
                                 y3="-0.514748"
                                 z3="0.841033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.652449"
                                 y3="-2.090636"
                                 z3="0.770539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.596776"
                                 y3="0.904797"
                                 z3="1.50883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.028328"
                                 y3="0.878417"
                                 z3="1.202915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.896365"
                                 y3="-0.9056"
                                 z3="-1.047811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.689978"
                                 y3="1.93945"
                                 z3="-0.948087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.446118"
                                 y3="1.548026"
                                 z3="-1.144624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.265306"
                                 y3="0.176616"
                                 z3="-1.223579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.945837"
                                 y3="-2.058601"
                                 z3="2.329425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.297554"
                                 y3="-0.654312"
                                 z3="3.316385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.046645"
                                 y3="-1.394919"
                                 z3="2.276026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.435998"
                                 y3="1.752554"
                                 z3="-3.282152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.667076"
                                 y3="-0.622762"
                                 z3="1.227115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.339693"
                                 y3="1.258893"
                                 z3="-2.533438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.082343"
                                 y3="1.468241"
                                 z3="-2.420284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.14209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N4O4/c12-11-7-4(13-3-14-11)1-5(15-7)10-9(18)8(17)6(2-16)19-10/h1,3,6,8-10,15-18H,2,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,17,13,12,16,11,10,9,18,8,6,7,5,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,11.3,13.2,14.2/rA:33OOOONN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s5s9;s4s12;s13;s5;s6s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s14;s14;s5;s15;s2;s3;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.683906 0.000000 3.271584 2.673345 0.000000 2.880090 5.954396 4.744371 0.000000 2.665426 4.488479 5.445971 4.761275 0.000000 5.968105 6.026184 7.921043 8.360533 3.605194 0.000000 6.418791 7.500903 9.058931 8.143539 3.763342 2.456010 0.000000 5.458594 7.506818 8.510322 6.450012 3.175332 4.244765 2.346492 0.000000 1.480218 2.535372 3.030142 4.302347 2.497778 5.088083 6.063842 5.656233 0.000000 2.371180 1.456631 2.468060 4.565258 3.475210 5.821470 6.870050 6.483945 1.556177 0.000000 2.439877 2.432579 1.460624 3.824030 4.493958 7.258348 8.125944 7.409682 2.411171 1.549180 0.000000 1.499287 3.685198 2.437772 2.414202 4.031131 7.288099 7.781196 6.713862 2.410481 2.437216 1.548983 0.000000 2.409582 3.332763 4.494800 5.092211 1.397061 3.636323 4.605517 4.496643 1.498636 2.578713 3.779174 3.681016 0.000000 2.467982 4.755024 3.686971 1.466349 4.517866 7.979549 8.072559 6.656300 3.598885 3.419945 2.571091 1.526566 4.575555 0.000000 3.778148 3.696694 5.381615 6.490925 2.285860 2.559791 4.186263 4.798819 2.638342 3.453236 4.840854 4.987756 1.399431 5.932668 0.000000 4.051083 5.357788 6.684223 6.060529 1.397376 2.472932 2.400368 2.480714 3.683916 4.578539 5.769595 5.419587 2.273001 5.862159 2.319431 0.000000 4.589455 4.974394 6.671170 7.011341 2.286168 1.380518 2.766571 3.759572 3.760375 4.580007 5.959401 5.915822 2.281188 6.620944 1.442623 1.437993 0.000000 5.200938 6.715984 8.017833 6.784034 2.594962 2.864394 1.369008 1.382713 5.040986 5.890306 7.021978 6.547373 3.680396 6.766157 3.658025 1.422131 2.459028 0.000000 6.660449 7.142814 8.945825 8.756605 4.069988 1.356712 1.374431 3.602675 6.008004 6.768858 8.153259 8.020790 4.511250 8.521822 3.695340 2.702171 2.292023 2.355318 0.000000 2.145961 2.653250 2.798329 4.908725 3.327588 5.458614 6.693449 6.464403 1.108465 2.176017 2.752230 2.863702 2.163158 4.277591 2.938219 4.382670 4.223450 5.765089 6.495311 0.000000 2.740070 2.129532 3.412407 4.565833 3.264124 5.630740 6.436763 5.969022 2.193198 1.108541 2.202131 2.872727 2.717792 3.388589 3.571385 4.269575 4.427333 5.452685 6.439197 3.085578 0.000000 3.314376 2.901240 2.118453 4.057309 5.201291 7.949754 8.724138 7.928042 3.381466 2.210703 1.108892 2.226995 4.613893 2.633381 5.641464 6.439644 6.682330 7.617662 8.795308 3.827143 2.450862 0.000000 2.122535 4.307617 2.414226 2.619227 4.787797 7.994558 8.538068 7.453831 3.031012 3.262980 2.179532 1.104388 4.370271 2.169146 5.635599 6.172593 6.627491 7.305001 8.759764 3.121837 3.886137 2.875048 0.000000 2.695740 4.632621 4.195241 2.135981 4.113324 7.476262 7.456037 6.051027 3.614821 3.268893 2.838986 2.175680 4.325761 1.112333 5.621774 5.355772 6.166450 6.177330 7.942027 4.502414 2.881326 2.746595 3.091864 0.000000 3.420385 5.100176 3.713192 2.136482 5.566111 8.948125 9.118479 7.716685 4.401482 3.938780 2.774559 2.147836 5.510017 1.111818 6.825442 6.905147 7.596574 7.827085 9.534573 4.971146 3.946304 2.476664 2.516323 1.809936 0.000000 2.267167 4.858913 5.373017 3.866524 1.021237 4.571524 4.366120 3.194581 2.686780 3.624820 4.328081 3.564111 2.108764 3.815742 3.242788 2.199386 3.287635 3.054438 4.894089 3.576971 3.385802 4.981535 4.303672 3.452127 4.907598 0.000000 4.396568 3.507442 5.364927 7.220523 3.338770 2.977660 5.007133 5.849885 3.054596 3.686503 5.072721 5.455800 2.232156 6.556581 1.088307 3.372186 2.261188 4.652593 4.278756 3.030221 3.989986 5.885356 6.015152 6.320257 7.358665 4.252429 0.000000 4.117513 0.989764 3.615775 6.570089 4.315487 5.281723 6.928421 7.211473 2.788981 2.022168 3.308961 4.406569 3.129088 5.434605 3.134802 4.951551 4.364638 6.288509 6.442142 2.944539 2.405745 3.777981 5.085585 5.181908 5.887644 4.872807 2.824698 0.000000 3.857226 2.112141 0.995412 5.623267 5.677128 7.745878 9.109961 8.802867 3.234576 2.477242 1.994333 3.250605 4.569463 4.488019 5.228799 6.797660 6.586305 8.174693 8.856505 2.912505 3.446613 2.513953 3.363021 4.832542 4.530050 5.771471 5.036686 3.031229 0.000000 3.808142 6.726152 5.540565 0.989940 5.458513 9.052435 8.643376 6.791340 5.200088 5.335826 4.566767 3.281331 5.916005 2.023980 7.305090 6.689858 7.730315 7.278338 9.354078 5.863059 5.201436 4.607689 3.502856 2.457506 2.373015 4.518955 8.075591 7.342114 6.416605 0.000000 7.742729 8.034274 9.942180 9.846802 5.163760 2.091176 2.090108 4.436088 7.041014 7.762934 9.181581 9.098691 5.550272 9.606906 4.622024 3.796253 3.286979 3.319636 1.094729 7.479209 7.428078 9.810962 9.834363 9.007596 10.611982 5.985317 5.056364 7.271321 9.800654 10.432716 0.000000 4.882506 7.311707 8.031836 5.549741 2.982181 4.905954 3.289682 1.015310 5.323982 6.151441 6.898821 6.057527 4.375567 5.874912 4.965920 2.757012 4.171714 2.113860 4.456790 6.170317 5.653415 7.393023 6.766132 5.317338 6.932506 2.681443 6.049466 7.149150 8.423715 5.844902 5.362263 0.000000 6.464510 8.479196 9.526889 7.305651 4.182718 4.756770 2.489015 1.018408 6.670254 7.480413 8.412862 7.704150 5.480430 7.577155 5.676153 3.368810 4.516115 2.057545 3.858608 7.465574 6.928766 8.902721 8.436740 6.946491 8.623707 4.203590 6.695970 8.146035 9.814961 7.572919 4.493016 1.758823 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N4O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.669885"
                                 y3="0.661062"
                                 z3="-0.762442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.078179"
                                 y3="-2.631057"
                                 z3="0.839559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.122102"
                                 y3="-1.480949"
                                 z3="-0.443564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.053086"
                                 y3="3.138005"
                                 z3="-0.266024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.931785"
                                 y3="0.533044"
                                 z3="-0.197274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.790543"
                                 y3="-1.662412"
                                 z3="-0.127252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.666689"
                                 y3="0.599132"
                                 z3="0.259747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.342452"
                                 y3="2.535482"
                                 z3="0.314252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.190334"
                                 y3="-0.727427"
                                 z3="-0.580312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.952761"
                                 y3="-1.186943"
                                 z3="0.696103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.367252"
                                 y3="-0.605386"
                                 z3="0.449192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.093578"
                                 y3="0.724337"
                                 z3="-0.296655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.302198"
                                 y3="-0.688016"
                                 z3="-0.451065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.283786"
                                 y3="1.961133"
                                 z3="0.577735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.254424"
                                 y3="-1.713337"
                                 z3="-0.470821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.305446"
                                 y3="0.313924"
                                 z3="-0.064221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.534212"
                                 y3="-1.097406"
                                 z3="-0.217969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.422584"
                                 y3="1.162924"
                                 z3="0.167425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.777519"
                                 y3="-0.762855"
                                 z3="0.112212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.503698"
                                 y3="-1.373312"
                                 z3="-1.424902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.489139"
                                 y3="-0.728134"
                                 z3="1.592436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.917589"
                                 y3="-0.458744"
                                 z3="1.400647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.746096"
                                 y3="0.785446"
                                 z3="-1.185563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.573875"
                                 y3="1.936485"
                                 z3="1.433717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.323631"
                                 y3="1.94633"
                                 z3="0.970981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.403975"
                                 y3="1.406687"
                                 z3="-0.230286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.080983"
                                 y3="-2.767555"
                                 z3="-0.678076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.186778"
                                 y3="-3.036071"
                                 z3="0.984476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.918289"
                                 y3="-2.417559"
                                 z3="-0.175108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.298227"
                                 y3="3.955834"
                                 z3="0.235019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.794142"
                                 y3="-1.159735"
                                 z3="0.198202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.476408"
                                 y3="3.052924"
                                 z3="0.199905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.215494"
                                 y3="3.038519"
                                 z3="0.462262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.14209999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N4O4/c12-11-7-4(13-3-14-11)1-5(15-7)10-9(18)8(17)6(2-16)19-10/h1,3,6,8-10,15-18H,2,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,17,13,12,16,11,10,9,18,8,6,7,5,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,11.3,13.2,14.2/rA:33OOOONN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s5s9;s4s12;s13;s5;s6s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s14;s14;s5;s15;s2;s3;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6795379 0.2072770 0.1655152</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8903 LenP2D= 28971.</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= 218 RedAO= T EigKep= 1.05D-03 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-946.009764835377</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.011622139455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001857304077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.237495934707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225873795252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.250163343659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012667408952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.279164652909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029001309250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282545143188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003380490279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282748287652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203144464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282784497801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036210149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282790796044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006298244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282890877077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100081033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282891250158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000373081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282891267390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282891384155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282891389844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282891390237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282891390291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-946.282891390305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-946.282891390</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.420884897120e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.113212050038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.774700107000e+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=290340040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164164 IEndB=      164164 NGot=   939524096 MDV=   654435677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435677 LenY=   654387712</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523544 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=290185735.</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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.70D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.70D+02 2.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 9.41D-01 7.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 8.60D-04 1.98D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.34D-07 4.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.12D-11 2.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.60D-15 2.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 490 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 162.37 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">219.875 2.432 176.548 6.527 7.889 90.674</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">366.112 2.039 361.653 21.977 21.822 152.198</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">PT2344.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T09:09:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.79927 -18.78626 -18.77708 -18.77013 -14.05723 -14.02411 -13.98734 -13.98331 -9.99194 -9.98379 -9.97749 -9.97734 -9.96885 -9.96853 -9.95785 -9.94644 -9.94424 -9.93677 -9.90361 -0.98066 -0.95916 -0.94244 -0.93616 -0.91982 -0.88914 -0.84930 -0.78342 -0.73453 -0.72772 -0.71271 -0.68743 -0.63623 -0.59728 -0.58507 -0.56016 -0.54584 -0.54265 -0.52401 -0.50689 -0.48386 -0.47861 -0.47358 -0.46415 -0.46204 -0.44813 -0.43017 -0.41372 -0.40664 -0.39685 -0.39261 -0.38363 -0.37632 -0.36755 -0.35865 -0.34405 -0.34069 -0.33000 -0.31244 -0.30901 -0.29961 -0.29074 -0.25953 -0.24272 -0.23664 -0.23575 -0.23308 -0.23127 -0.20833 -0.19079 -0.18985</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.05488 -0.02944 -0.00794 0.00756 0.01666 0.02791 0.04904 0.05779 0.06227 0.07906 0.09111 0.09904 0.10532 0.10947 0.11207 0.11814 0.12309 0.13085 0.13246 0.14228 0.15179 0.15751 0.16108 0.17154 0.17852 0.18502 0.19167 0.20263 0.21153 0.21638 0.22671 0.22924 0.23788 0.24843 0.25357 0.26327 0.27663 0.27850 0.29426 0.30349 0.31282 0.32279 0.33137 0.33345 0.34126 0.34250 0.35079 0.35470 0.36389 0.36554 0.37919 0.38153 0.38490 0.40151 0.40633 0.41157 0.41811 0.42388 0.43108 0.44106 0.44483 0.44758 0.46269 0.48012 0.49158 0.50889 0.51671 0.52920 0.54626 0.56914 0.57445 0.58502 0.60791 0.62453 0.63224 0.63796 0.65205 0.65873 0.66456 0.68938 0.69985 0.71447 0.72367 0.74457 0.75965 0.76188 0.78897 0.80368 0.81754 0.82740 0.83506 0.84483 0.86061 0.87710 0.88832 0.90099 0.91398 0.93968 0.94992 0.95342 0.96522 0.98446 0.98845 0.99741 1.01102 1.02472 1.04509 1.07170 1.08938 1.09918 1.11697 1.12419 1.15021 1.16346 1.19178 1.19999 1.23081 1.27452 1.31088 1.33037 1.34036 1.40777 1.44538 1.47861 1.50735 1.63945 1.68306 1.74852 1.82318 22.33468 22.43668 22.47426 22.50239 22.51955 22.56174 22.59146 22.61550 22.63980 22.68501 22.75432 31.45168 31.49710 31.54422 31.55734 41.46055 41.48310 41.52391 41.55601</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.308233 -0.463942 -0.448810 -0.437133 -0.459863 -0.028648 -0.057214 -0.635164 -0.176745 -0.223161 -0.147879 0.000735 0.408551 -0.371913 -0.512352 0.067611 0.080763 0.133646 -0.418361 0.261703 0.245780 0.226534 0.277502 0.194053 0.202552 0.343722 0.267020 0.374987 0.372966 0.348127 0.238620 0.308521 0.336026</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.308233 -0.088955 -0.075844 -0.089006 -0.116141 -0.028648 -0.057214 0.009383 0.084959 0.022618 0.078655 0.278238 0.408551 0.024692 -0.245333 0.067611 0.080763 0.133646 -0.179741</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">-1.61089507e+00 1.53530093e+00 1.45011620e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.19875185e+02 2.43188784e+00 1.76548008e+02 6.52670449e+00 7.88933460e+00 9.06737815e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
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                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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               <property>
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                             dictRef="g:irspectrum">000100717</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7512</scalar>
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            </propertyList>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.532E-5</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N4O4)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5938823 1.9940366 -0.7337071</array>
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                        y3="1.12544"
                        z3="-2.025276"/>
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                        id="a18"
                        x3="3.289805"
                        y3="0.3925"
                        z3="-0.855625"/>
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                        x3="4.648398"
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                        id="a22"
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                        x3="4.082343"
                        y3="1.468241"
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                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.14209999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N4O4/c12-11-7-4(13-3-14-11)1-5(15-7)10-9(18)8(17)6(2-16)19-10/h1,3,6,8-10,15-18H,2,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,19,17,13,12,16,11,10,9,18,8,6,7,5,4,3,2,1/CRV:1.3,3.3,4.3,5.3,7.3,11.3,13.2,14.2/rA:33OOOONN2N2NCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s10;s1s11;s5s9;s4s12;s13;s5;s6s15s16;s7s8s16;s6s7;s9;s10;s11;s12;s14;s14;s5;s15;s2;s3;s4;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
