<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141996</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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">#popt=(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="N" id="a1" x3="1.0385" y3="0.9990" z3="0.0290"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.1629"
                        y3="0.3451"
                        z3="0.0137"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.1298"
                        y3="1.1405"
                        z3="0.0296"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.1240"
                        y3="2.3944"
                        z3="-0.0479"/>
                  <atom elementType="C" id="a5" x3="2.2318" y3="0.2212" z3="0.0139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1443"
                        y3="-1.1636"
                        z3="-0.0158"/>
                  <atom elementType="C" id="a7" x3="3.4643" y3="0.8594" z3="0.0280"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.3126"
                        y3="-1.9255"
                        z3="-0.0318"/>
                  <atom elementType="C" id="a9" x3="4.6325" y3="0.0974" z3="0.0120"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3342"
                        y3="0.4302"
                        z3="0.0137"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.5568"
                        y3="-1.2951"
                        z3="-0.0179"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.9359"
                        y3="0.0505"
                        z3="1.2135"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9336"
                        y3="0.1007"
                        z3="-1.2019"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.1371"
                        y3="-0.6583"
                        z3="1.1976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1348"
                        y3="-0.6082"
                        z3="-1.2177"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7366"
                        y3="-0.9877"
                        z3="-0.0179"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1945"
                        y3="-1.6901"
                        z3="-0.0276"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.5682"
                        y3="1.9399"
                        z3="0.0546"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.2540"
                        y3="-3.0099"
                        z3="-0.0551"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.6016"
                        y3="0.5877"
                        z3="0.0237"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.4664"
                        y3="-1.8883"
                        z3="-0.0302"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4770"
                        y3="0.3030"
                        z3="2.1659"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.4729"
                        y3="0.3924"
                        z3="-2.1421"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.6058"
                        y3="-0.9538"
                        z3="2.1317"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.6016"
                        y3="-0.8646"
                        z3="-2.1643"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.6719"
                        y3="-1.5396"
                        z3="-0.0303"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.4148"
                        y3="2.7868"
                        z3="0.5697"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.8594"
                        y3="2.6739"
                        z3="-0.9918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C 12 H 12 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</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/C12H12N4/c13-16(12-9-5-2-6-10-12)15-14-11-7-3-1-4-8-11/h1-10H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,8,9,12,13,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s5;s6;s7;s3;s8s9;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/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-28994.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=000141996.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">000141996</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 4 5 3 10 27 28 6 7 8 17 9 18 11 19 11 20 12 13 21 14 22 15 23 16 24 16 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3679 1.4001 1.4245 1.2521 1.3983 1.019 1.0194 1.3879 1.388 1.3949 1.086 1.3948 1.0858 1.3949 1.0862 1.3949 1.0861 1.3949 1.3948 1.086 1.3948 1.0869 1.3949 1.0869 1.3948 1.0861 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">2 2 4 1 2 1 1 27 1 1 6 5 5 8 5 5 9 6 6 11 7 7 11 3 3 12 8 8 9 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 5 5 3 10 27 28 28 6 7 7 8 17 17 9 18 18 11 19 19 11 20 20 12 13 13 9 21 21 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">121.967 118.3334 119.501 111.9876 110.0163 107.9383 107.9552 105.9605 119.4868 119.5173 120.9959 119.5013 122.6215 117.8772 119.4971 122.8721 117.6304 120.0085 120.0234 119.9681 120.0106 120.0355 119.9538 120.0014 120.0024 119.9962 119.9866 120.0082 120.0052 120.0 120.5522 119.4478 119.9996 120.5534 119.447 120.007 120.0072 119.9858 120.0037 119.9968 119.9995 119.9935 120.008 119.9985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">4 5 2 2 5 5 2 2 4 4 1 2 2 1 1 7 7 1 1 6 6 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 3 3 13 13 3 3 12 12 10 10 22 22 10 10 23 23 12 12 24 24 13 13 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">2 2 4 4 4 4 5 5 5 5 3 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">3 3 27 28 27 28 6 7 6 7 10 12 13 8 17 8 17 9 18 9 18 11 19 11 19 11 20 11 20 9 21 9 21 8 21 8 21 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-5.1566 179.9922 43.7062 -70.4187 -141.5011 104.3741 0.0096 179.9572 -174.9721 4.9755 -179.9735 89.9967 -89.9688 179.943 -0.0412 -0.0038 -179.988 -179.9431 0.2677 0.0037 -179.7856 0.002 -179.9972 179.987 -0.0122 -0.0018 -179.9476 179.7984 -0.1474 -0.0002 179.9904 179.999 -0.0103 0.0001 -179.9905 179.9459 -0.0447 -179.9841 0.0701 -0.0187 -179.9644 179.9801 -0.0631 0.0147 179.9715 0.0121 -179.9863 179.9585 -0.0399 -0.0041 179.989 -179.9614 0.0317 -0.0015 179.9999 179.9969 -0.0017 -0.0025 179.9961 -179.9956 0.003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6435 LenP2D= 21410.</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= 184 RedAO= T EigKep= 7.98D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 42 out of a maximum of 144</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="78">0.00345 0.00531 0.00699 0.01115 0.01976 0.02026 0.02129 0.02148 0.02154 0.02156 0.02157 0.02157 0.02158 0.02160 0.02172 0.02179 0.02181 0.02191 0.02210 0.02232 0.02321 0.02727 0.03249 0.04843 0.07822 0.14309 0.14919 0.15834 0.15954 0.15972 0.15992 0.16001 0.16003 0.16009 0.16064 0.16196 0.17171 0.21180 0.21752 0.21972 0.22029 0.22369 0.22890 0.23863 0.24447 0.26151 0.26603 0.28792 0.33903 0.35161 0.35193 0.35252 0.35257 0.35266 0.35274 0.35285 0.35330 0.35366 0.35635 0.40769 0.42269 0.42344 0.42452 0.42885 0.43899 0.44030 0.44777 0.45403 0.46222 0.46417 0.46565 0.46695 0.47250 0.47551 0.47905 0.50635 0.57646 0.79727</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.66329332D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00157626 0.00000136 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000106 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">2.58622 2.69738 2.69010 2.50026 2.69309 1.94957 1.96446 2.68595 2.68138 2.66063 2.06451 2.66719 2.06592 2.67686 2.07056 2.67064 2.07053 2.69381 2.68561 2.06926 2.66103 2.06771 2.66482 2.06978 2.67854 2.07146 2.67372 2.07059 2.07016 2.10561 2.08343 2.08902 1.94996 2.00064 1.92380 1.83022 1.96633 2.09777 2.08462 2.10056 2.08218 2.08545 2.11556 2.08468 2.08440 2.11344 2.10992 2.08002 2.09323 2.10690 2.08059 2.09566 2.18257 2.01669 2.08389 2.08210 2.09990 2.10119 2.09054 2.08216 2.11047 2.10091 2.06692 2.11536 2.10721 2.08650 2.08947 2.09800 2.08933 2.09585 2.08581 2.09797 2.09941 -0.06159 -3.09428 2.06367 -0.05704 -1.18718 2.97530 -0.30330 2.86116 2.94615 -0.17257 3.12390 -0.05016 3.09979 -3.12286 0.02076 -0.00434 3.13927 3.11856 -0.06187 -0.00013 3.10263 0.00749 -3.14100 -3.13616 -0.00147 0.00155 3.13355 -3.10054 0.03145 -0.00609 3.13577 -3.14073 0.00113 0.00150 -3.14036 -3.13041 0.01091 -3.13407 0.00148 -0.00113 3.13442 3.13665 -0.00409 0.00291 -3.13784 -0.00146 3.13848 -3.13691 0.00303 -0.00209 3.14119 3.13863 -0.00127 0.00229 -3.14157 -3.13765 0.00167 -0.00051 -3.13983 3.13939 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">-0.00007 0.00000 0.00006 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00002 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="134">-0.00001 0.00023 0.00005 -0.00003 0.00001 0.00010 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00002 -0.00010 0.00008 -0.00013 -0.00020 0.00015 -0.00054 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00010 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00021 -0.00008 -0.00349 -0.00282 -0.00320 -0.00253 0.00168 0.00156 0.00138 0.00127 0.00000 0.00055 0.00055 -0.00004 -0.00001 0.00008 0.00011 0.00007 0.00012 -0.00005 0.00001 -0.00006 0.00001 -0.00009 -0.00002 0.00001 0.00002 -0.00005 -0.00003 0.00002 0.00004 -0.00006 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00005 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 -0.00005 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00002 -0.00007 -0.00002 0.00005 0.00001 0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">-0.00004 -0.00017 0.00013 -0.00006 0.00003 -0.00013 -0.00006 0.00004 -0.00009 -0.00002 -0.00002 0.00006 0.00000 0.00005 0.00001 -0.00004 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00004 0.00002 -0.00007 -0.00007 0.00020 0.00016 0.00024 0.00040 0.00006 -0.00010 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00009 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00003 0.00003 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00034 -0.00029 0.00059 -0.00012 0.00055 -0.00016 0.00039 0.00059 0.00043 0.00063 -0.00013 -0.00061 -0.00073 0.00016 0.00021 -0.00005 0.00000 -0.00019 -0.00018 0.00001 0.00003 0.00009 0.00011 0.00003 0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00008 -0.00002 -0.00010 -0.00004 0.00004 -0.00002 0.00001 -0.00005 0.00002 0.00005 0.00014 0.00017 -0.00006 -0.00005 -0.00017 -0.00016 -0.00004 0.00008 -0.00006 0.00005 0.00009 0.00009 0.00008 0.00008 -0.00005 0.00002 -0.00016 -0.00009 0.00002 -0.00005 0.00002 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">-0.00005 0.00006 0.00018 -0.00009 0.00005 -0.00002 -0.00006 0.00004 -0.00009 -0.00001 -0.00002 0.00005 -0.00001 0.00004 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00019 0.00000 -0.00017 0.00001 0.00007 -0.00003 0.00040 -0.00014 0.00006 -0.00008 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00006 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00009 -0.00015 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00005 -0.00003 0.00003 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00013 -0.00036 -0.00289 -0.00294 -0.00265 -0.00270 0.00207 0.00215 0.00181 0.00190 -0.00013 -0.00006 -0.00019 0.00012 0.00019 0.00003 0.00011 -0.00013 -0.00005 -0.00004 0.00003 0.00002 0.00012 -0.00005 0.00004 0.00000 0.00005 -0.00007 -0.00003 -0.00006 0.00003 -0.00016 -0.00007 0.00005 -0.00004 0.00001 -0.00008 0.00007 0.00011 0.00020 0.00024 -0.00008 -0.00007 -0.00019 -0.00019 -0.00006 0.00009 -0.00011 0.00004 0.00006 0.00008 0.00005 0.00008 -0.00007 0.00004 -0.00022 -0.00011 0.00008 -0.00004 0.00005 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">2.58617 2.69744 2.69028 2.50017 2.69313 1.94955 1.96440 2.68599 2.68129 2.66061 2.06449 2.66724 2.06592 2.67690 2.07056 2.67061 2.07054 2.69381 2.68560 2.06926 2.66105 2.06768 2.66480 2.06977 2.67854 2.07147 2.67375 2.07059 2.07016 2.10580 2.08343 2.08886 1.94997 2.00072 1.92376 1.83062 1.96618 2.09783 2.08454 2.10059 2.08217 2.08542 2.11559 2.08467 2.08436 2.11349 2.10991 2.08004 2.09321 2.10692 2.08055 2.09568 2.18266 2.01655 2.08395 2.08209 2.09989 2.10121 2.09053 2.08216 2.11047 2.10086 2.06692 2.11541 2.10718 2.08653 2.08947 2.09802 2.08935 2.09581 2.08582 2.09797 2.09939 -0.06172 -3.09464 2.06078 -0.05998 -1.18982 2.97260 -0.30123 2.86331 2.94796 -0.17068 3.12377 -0.05022 3.09960 -3.12274 0.02095 -0.00431 3.13938 3.11843 -0.06192 -0.00017 3.10266 0.00751 -3.14089 -3.13622 -0.00143 0.00156 3.13360 -3.10061 0.03143 -0.00616 3.13579 -3.14089 0.00106 0.00155 -3.14040 -3.13041 0.01083 -3.13400 0.00159 -0.00093 3.13466 3.13657 -0.00416 0.00271 -3.13802 -0.00153 3.13856 -3.13702 0.00307 -0.00203 3.14128 3.13868 -0.00119 0.00222 -3.14153 -3.13787 0.00156 -0.00043 -3.13986 3.13944 0.00000</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">0.000073 0.000014 0.008192 0.001576</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">-9.607357e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 4 5 3 10 27 28 6 7 8 17 9 18 11 19 11 20 12 13 21 14 22 15 23 16 24 16 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3686 1.4274 1.4235 1.3231 1.4251 1.0317 1.0395 1.4213 1.4189 1.4079 1.0925 1.4114 1.0932 1.4165 1.0957 1.4132 1.0957 1.4255 1.4212 1.095 1.4082 1.0942 1.4102 1.0953 1.4174 1.0962 1.4149 1.0957 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">2 2 4 1 2 1 1 27 1 1 6 5 5 8 5 5 9 6 6 11 7 7 11 3 3 12 8 8 9 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 5 5 3 10 27 28 28 6 7 7 8 17 17 9 18 18 11 19 19 11 20 20 12 13 13 9 21 21 14 22 22 15 23 23 16 24 24 16 25 25 15 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">120.6425 119.3719 119.6923 111.7247 114.6285 110.2255 104.8639 112.6622 120.1933 119.4402 120.3534 119.3002 119.4873 121.2124 119.4436 119.4272 121.0909 120.8893 119.1763 119.9332 120.7166 119.2088 120.0723 125.0521 115.5479 119.3983 119.2956 120.3153 120.3891 119.7792 119.299 120.9209 120.373 118.4258 121.2012 120.7345 119.5474 119.7181 120.2067 119.7099 120.0833 119.508 120.2046 120.2872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 5 2 2 5 5 2 2 4 4 1 2 2 1 1 7 7 1 1 6 6 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 3 3 13 13 3 3 12 12 10 10 22 22 10 10 23 23 12 12 24 24 13 13 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">2 2 4 4 4 4 5 5 5 5 3 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">3 3 27 28 27 28 6 7 6 7 10 12 13 8 17 8 17 9 18 9 18 11 19 11 19 11 20 11 20 9 21 9 21 8 21 8 21 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-3.5289 -177.2889 118.2397 -3.2682 -68.0201 170.472 -17.3777 163.9324 168.8021 -9.8877 178.9861 -2.874 177.6047 -178.9267 1.1894 -0.2489 179.8671 178.6803 -3.5446 -0.0075 177.7676 0.4292 -179.9663 -179.689 -0.0844 0.0891 179.5393 -177.648 1.8022 -0.3492 179.6663 -179.9507 0.0647 0.0861 -179.9293 -179.3594 0.6252 -179.5691 0.0846 -0.0648 179.5889 179.7167 -0.2346 0.1665 -179.7849 -0.0838 179.8216 -179.7318 0.1736 -0.1197 179.9772 179.8302 -0.0729 0.1314 -179.9988 -179.7739 0.0959 -0.0291 -179.8988 179.8736</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>
                  </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="N" id="a1" x3="1.0385" y3="0.9990" z3="0.0290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.1629"
                                 y3="0.3451"
                                 z3="0.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.1298"
                                 y3="1.1405"
                                 z3="0.0296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.1240"
                                 y3="2.3944"
                                 z3="-0.0479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.2318" y3="0.2212" z3="0.0139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.1443"
                                 y3="-1.1636"
                                 z3="-0.0158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.4643" y3="0.8594" z3="0.0280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.3126"
                                 y3="-1.9255"
                                 z3="-0.0318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="4.6325" y3="0.0974" z3="0.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3342"
                                 y3="0.4302"
                                 z3="0.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.5568"
                                 y3="-1.2951"
                                 z3="-0.0179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.9359"
                                 y3="0.0505"
                                 z3="1.2135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.9336"
                                 y3="0.1007"
                                 z3="-1.2019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.1371"
                                 y3="-0.6583"
                                 z3="1.1976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.1348"
                                 y3="-0.6082"
                                 z3="-1.2177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.7366"
                                 y3="-0.9877"
                                 z3="-0.0179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.1945"
                                 y3="-1.6901"
                                 z3="-0.0276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.5682"
                                 y3="1.9399"
                                 z3="0.0546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.2540"
                                 y3="-3.0099"
                                 z3="-0.0551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.6016"
                                 y3="0.5877"
                                 z3="0.0237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.4664"
                                 y3="-1.8883"
                                 z3="-0.0302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.4770"
                                 y3="0.3030"
                                 z3="2.1659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.4729"
                                 y3="0.3924"
                                 z3="-2.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.6058"
                                 y3="-0.9538"
                                 z3="2.1317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.6016"
                                 y3="-0.8646"
                                 z3="-2.1643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.6719"
                                 y3="-1.5396"
                                 z3="-0.0303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.4148"
                                 y3="2.7868"
                                 z3="0.5697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.8594"
                                 y3="2.6739"
                                 z3="-0.9918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4/c13-16(12-9-5-2-6-10-12)15-14-11-7-3-1-4-8-11/h1-10H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,8,9,12,13,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s5;s6;s7;s3;s8s9;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.367911 0.000000 2.172912 1.252122 0.000000 1.400130 2.420648 2.580288 0.000000 1.424488 2.397903 3.485070 2.440049 0.000000 2.429329 2.756849 4.003832 3.701541 1.387879 0.000000 2.429814 3.663508 4.602692 2.799820 1.388004 2.415957 0.000000 3.705122 4.151722 5.398059 4.842702 2.403859 1.394874 2.789670 0.000000 3.705402 4.801793 5.855977 4.193968 2.403891 2.789630 1.394845 2.415818 0.000000 3.420362 2.172967 1.398341 3.977565 4.570781 4.753739 5.814380 6.118639 6.974645 0.000000 4.200420 4.996681 6.186422 5.039586 2.775933 2.416082 2.416099 1.394859 1.394877 7.103769 0.000000 4.254239 3.035760 2.419032 4.854666 5.307853 5.365971 6.559138 6.670765 7.663320 1.394896 7.711520 0.000000 4.254367 3.035489 2.418981 4.801759 5.307923 5.365665 6.559070 6.670055 7.662861 1.394824 7.710785 2.415923 0.000000 5.558696 4.266462 3.693746 6.208818 6.537397 6.417449 7.839175 7.656060 8.881588 2.415968 8.801526 1.394823 2.789640 0.000000 5.558812 4.266277 3.693743 6.167578 6.537457 6.417175 7.839129 7.655417 8.881193 2.415943 8.800867 2.789620 1.394873 2.415821 0.000000 6.107451 4.764041 4.188138 6.766545 7.072556 6.883148 8.406465 8.103659 9.431775 2.789797 9.298483 2.415932 2.416046 1.394756 1.394885 0.000000 2.694216 2.446687 3.663050 4.085159 2.175036 1.086030 3.413947 2.131145 3.875122 4.116929 3.385437 4.650830 4.650500 5.567018 5.566712 5.972554 0.000000 2.699135 4.057853 4.765592 2.488210 2.177510 3.415283 1.085810 3.874805 2.128228 6.092552 3.383461 6.871404 6.872762 8.211500 8.212659 8.806009 4.337984 0.000000 4.581134 4.789151 6.037441 5.808908 3.389640 2.154484 3.875902 1.086232 3.400011 6.562545 2.153883 7.020702 7.019785 7.856694 7.855836 8.242595 2.446256 4.960975 0.000000 4.581602 5.769611 6.754063 4.828892 3.389686 3.875763 2.154505 3.399820 1.086133 7.937369 2.153665 8.636731 8.636487 9.888015 9.887807 10.457629 4.961203 2.442154 4.296529 0.000000 5.286426 6.056321 7.258585 6.099038 3.861939 3.400257 3.400242 2.154122 2.154106 8.137981 1.086006 8.712312 8.711429 9.759488 9.758681 10.242677 4.276496 4.273812 2.480589 2.480274 0.000000 4.172469 3.160506 2.660852 4.716149 5.177895 5.316685 6.338710 6.581456 7.431457 2.160680 7.536395 1.086927 3.404627 2.148868 3.876511 3.397158 4.718453 6.609196 6.982300 8.362646 8.527734 0.000000 4.172717 3.160033 2.660799 4.618589 5.178016 5.316091 6.338593 6.580124 7.430604 2.160588 7.535022 3.404602 1.086881 3.876484 2.148867 3.397240 4.717811 6.611742 6.980587 8.362200 8.526089 4.308929 0.000000 6.331895 5.090425 4.570284 6.985106 7.253859 7.086580 8.534621 8.265954 9.536474 3.400227 9.417564 2.154130 3.875708 1.086068 3.399965 2.153843 6.232832 8.916396 8.413447 10.536171 10.343902 2.472348 4.962548 0.000000 6.332006 5.090100 4.570232 6.919734 7.253887 7.086086 8.534465 8.264843 9.535740 3.400190 9.416403 3.875758 2.154122 3.400102 1.086138 2.154161 6.232312 8.918204 8.411985 10.535740 10.342484 4.962645 2.472227 4.296928 0.000000 7.174780 5.822638 5.274201 7.852447 8.097583 7.825252 9.446097 8.992784 10.433706 3.875860 10.231629 3.400169 3.400223 2.154075 2.154089 1.086063 6.868050 9.873884 9.046220 11.472581 11.143757 4.292535 4.292543 2.480721 2.480952 0.000000 1.969159 2.569975 2.321164 1.019005 3.192602 4.351970 3.647980 5.564604 5.033179 3.663291 5.844942 4.373672 4.643865 5.743062 5.951444 6.413193 4.583376 3.305526 6.484841 5.660128 6.909059 4.132750 4.628804 6.452779 6.780247 7.491706 0.000000 1.969619 2.734856 2.711363 1.019353 2.985071 4.162926 3.334352 5.300403 4.677847 4.030422 5.511099 5.113695 4.588284 6.392342 5.980405 6.758033 4.481793 2.995214 6.238357 5.279387 6.554601 5.169507 4.199126 7.265320 6.611978 7.831727 1.627482 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4154625 0.2333826 0.2157588</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">1.15922 0.83091 0.83457 0.70052 0.95040 0.89043 1.21078 0.12167 0.12286 0.41951 1.16005 0.82980 0.91769 0.84354 0.85665 1.13874 0.83324 -0.04898 0.18443 0.24731 1.15966 0.83032 0.88107 0.82100 0.90943 1.12064 0.91302 -0.01866 0.26949 0.31792 1.15944 0.83085 0.85896 0.78429 1.21918 0.82762 0.99501 0.46983 0.15327 0.19856 1.17435 0.81404 0.77380 0.24555 0.85651 0.92333 0.82431 -0.08950 -0.13205 0.20006 1.17428 0.81411 0.75068 0.52042 0.96221 0.91239 0.78263 0.13696 0.08519 0.23532 1.17430 0.81411 0.75125 0.51810 0.91021 0.96306 0.77964 0.02816 0.19091 0.23981 1.17438 0.81410 0.75567 0.51454 0.92231 0.94716 0.75371 -0.05739 0.14530 0.24451 1.17439 0.81412 0.75659 0.50901 0.94070 0.92751 0.75511 0.10373 -0.02111 0.24573 1.17431 0.81383 0.77170 0.32490 0.85768 0.80226 0.95540 0.02262 0.15797 -0.18695 1.17437 0.81415 0.75508 0.51116 0.93644 0.92560 0.76855 0.10229 0.02188 0.24649 1.17434 0.81407 0.75338 0.52349 0.89100 0.81667 0.93108 0.13560 0.19818 0.15309 1.17434 0.81407 0.75339 0.52277 0.89149 0.81818 0.92934 0.13789 0.20262 0.14949 1.17439 0.81415 0.75797 0.49619 0.88074 0.80118 0.94168 0.06717 0.18278 0.08835 1.17439 0.81415 0.75788 0.49592 0.88063 0.80082 0.94208 0.06712 0.17911 0.09286 1.17437 0.81417 0.75526 0.51343 0.89992 0.81209 0.91686 0.17359 0.21922 -0.02994 0.51475 0.20433 0.51329 0.20162 0.52033 0.24768 0.52039 0.24885 0.52059 0.24729 0.51729 0.24252 0.51753 0.24437 0.52021 0.24685 0.52023 0.24697 0.52038 0.24588 0.49857 0.18438 0.50353 0.20101</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3326 0.2989 -0.5586</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7156</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.3880 -87.9852 -89.0457</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9578 -0.8730 -1.4766</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0850 -0.5122 -1.5727 2.9578 -0.8730 -1.4766</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.5058 1.9624 -0.1135 15.2989 -36.1966 -0.6829 -31.8634 6.0774 -3.6713 -1.5160</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5204.7237 -741.1179 -319.8124 131.4733 4.1445 -62.3295 -7.0354 -0.0662 -2.6751 -1054.1271 -1001.1064 -191.6355 -1.5184 -8.2590 20.5167</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="N"
                                 id="a1"
                                 x3="1.070452"
                                 y3="0.850151"
                                 z3="-0.237188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.09967"
                                 y3="0.162326"
                                 z3="-0.062014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.149393"
                                 y3="0.881211"
                                 z3="-0.425098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.068761"
                                 y3="2.150817"
                                 z3="-0.82516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.307903"
                                 y3="0.206915"
                                 z3="0.048165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.334532"
                                 y3="-0.971414"
                                 z3="0.842546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.515051"
                                 y3="0.76765"
                                 z3="-0.443484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.570985"
                                 y3="-1.579409"
                                 z3="1.132077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.744351"
                                 y3="0.145528"
                                 z3="-0.13708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.401558"
                                 y3="0.214424"
                                 z3="-0.289281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.783323"
                                 y3="-1.027355"
                                 z3="0.650374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.568194"
                                 y3="-1.135642"
                                 z3="0.136887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.546692"
                                 y3="0.986845"
                                 z3="-0.623557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.860917"
                                 y3="-1.687295"
                                 z3="0.223186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.837043"
                                 y3="0.4255"
                                 z3="-0.53167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.001971"
                                 y3="-0.91423"
                                 z3="-0.107652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.396791"
                                 y3="-1.389823"
                                 z3="1.215521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.474478"
                                 y3="1.6531"
                                 z3="-1.08341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.589107"
                                 y3="-2.488007"
                                 z3="1.744172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.673547"
                                 y3="0.577473"
                                 z3="-0.525055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.74015"
                                 y3="-1.504949"
                                 z3="0.885799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.684968"
                                 y3="-1.73097"
                                 z3="0.387354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.400013"
                                 y3="2.021215"
                                 z3="-0.952497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.984459"
                                 y3="-2.726757"
                                 z3="0.548519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.712438"
                                 y3="1.030999"
                                 z3="-0.791724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.00365"
                                 y3="-1.352154"
                                 z3="-0.03738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.434247"
                                 y3="2.845389"
                                 z3="-0.155588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.076888"
                                 y3="2.325862"
                                 z3="-1.082464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4/c13-16(12-9-5-2-6-10-12)15-14-11-7-3-1-4-8-11/h1-10H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,8,9,12,13,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s5;s6;s7;s3;s8s9;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.368567 0.000000 2.228001 1.323081 0.000000 1.427391 2.429345 2.586920 0.000000 1.423539 2.410506 3.554089 2.465141 0.000000 2.466135 2.833538 4.144500 3.759221 1.421341 0.000000 2.454674 3.684854 4.665862 2.836047 1.418925 2.464111 0.000000 3.745706 4.234762 5.546298 4.899641 2.441556 1.407942 2.827404 0.000000 3.742198 4.844632 5.946461 4.243183 2.444250 2.830981 1.411417 2.441916 0.000000 3.530116 2.313666 1.425120 4.009974 4.721541 5.011766 5.944417 6.396043 7.147861 0.000000 4.254199 5.076068 6.324270 5.106462 2.830863 2.456957 2.455013 1.416533 1.413243 7.351700 0.000000 4.162097 2.796049 2.529134 4.995376 5.058325 4.955971 6.400407 6.235130 7.428981 1.425505 7.370224 0.000000 4.635298 3.588470 2.407817 4.764228 5.944391 6.369696 7.067438 7.767190 8.347806 1.421164 8.664240 2.457781 0.000000 5.564978 4.201121 3.790760 6.334971 6.455463 6.267351 7.802314 7.488050 8.805661 2.451304 8.679914 1.408156 2.822541 0.000000 5.930054 4.767865 3.717229 6.159656 7.171767 7.434469 8.359564 8.802423 9.593601 2.456602 9.800993 2.834044 1.410162 2.446739 0.000000 6.324883 5.019324 4.262246 6.838356 7.396993 7.398002 8.687990 8.687633 9.803812 2.840599 9.815263 2.456033 2.449099 1.417423 1.414874 0.000000 2.689673 2.506124 3.785800 4.099769 2.177709 1.092490 3.448770 2.184039 3.923389 4.389247 3.452445 4.116936 5.785221 5.358798 6.723746 6.551422 0.000000 2.672108 4.005021 4.733854 2.470201 2.175502 3.449183 1.093240 3.920053 2.186526 6.101494 3.450207 6.766098 7.067686 8.165382 8.419786 8.910302 4.342954 0.000000 4.627387 4.888113 6.205703 5.871311 3.432278 2.164934 3.923089 1.095691 3.436452 6.879399 2.180837 6.505736 8.282533 7.645743 9.201520 8.928194 2.508332 5.015689 0.000000 4.620141 5.806617 6.830429 4.875401 3.434160 3.926628 2.168393 3.437877 1.095677 8.086700 2.179359 8.443887 9.229848 9.828278 10.511691 10.787312 5.019014 2.510904 4.346430 0.000000 5.349175 6.146678 7.407970 6.173644 3.925866 3.447428 3.447139 2.184370 2.182194 8.403836 1.095005 8.350199 9.733068 9.625632 10.844946 10.804122 4.357377 4.357101 2.515987 2.516233 0.000000 3.826824 2.509915 2.787546 4.911363 4.451233 4.115885 5.828688 5.310615 6.718067 2.180802 6.511763 1.094183 3.445936 2.182570 3.928173 3.451754 3.209281 6.343104 5.498175 7.765897 7.445261 0.000000 4.676336 3.891104 2.577411 4.472466 6.072340 6.712899 7.046178 8.118175 8.397248 2.168239 8.878625 3.441573 1.095279 3.917615 2.188254 3.449184 6.272544 6.885585 8.743735 9.197641 9.967735 4.337681 0.000000 6.242094 4.879665 4.690731 7.156308 6.960647 6.564855 8.332922 7.664312 9.214780 3.443550 8.931537 2.169538 3.918705 1.096168 3.439539 2.179713 5.584813 8.802391 7.671081 10.263897 9.806864 2.511020 5.013767 0.000000 6.807923 5.726276 4.580200 6.873119 8.106195 8.451877 9.237812 9.833473 10.514611 3.446907 10.792473 3.929749 2.172714 3.441990 1.095707 2.180971 7.773709 9.212574 10.263182 11.398134 11.849341 5.023864 2.520652 4.347746 0.000000 7.411679 6.095181 5.357429 7.931607 8.456945 8.393122 9.760335 9.648466 10.852304 3.936075 10.813754 3.446680 3.442552 2.184380 2.182967 1.095479 7.505844 9.998031 9.822681 11.845599 11.781020 4.356020 4.358437 2.511960 2.516596 0.000000 2.029774 3.092004 3.256660 1.031668 2.786814 4.046575 2.954594 5.079623 4.271578 4.653305 5.183053 5.652759 5.336941 6.980506 6.732487 7.453989 4.451782 2.538690 6.057856 4.821992 6.208923 5.564833 4.968340 7.804291 7.400797 8.541408 0.000000 1.969615 2.398620 2.005720 1.039547 3.278061 4.435612 3.828483 5.688941 5.237635 3.351119 6.033020 4.523857 3.890230 5.772041 5.297307 6.102726 4.563901 3.463557 6.595369 5.889836 7.114893 4.660729 3.492641 6.684579 5.939486 7.182822 1.723785 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5732394 0.2200916 0.1941299</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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6352 LenP2D= 21125.</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= 184 RedAO= T EigKep= 8.71D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28.</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">-682.178851336732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.095442778374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083408558358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.394143807756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.298701029382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.432892451626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038748643870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.449743329008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016850877382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.467624793319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017881464311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.470255509078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002630715759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.470362120623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106611545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.470370517207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008396584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.470361578165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008939042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.470361399980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000178185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.470361970834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000570854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.470362002084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.470362023167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.470362025641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.470362025674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.470362025678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-682.470362026</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">6.802163971591e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.540598020637e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.201790306224e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.30868377e-01 1.17610594e-01 -2.19775115e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015336877 -0.010568144 0.000603214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054014449 -0.033870828 0.002026567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033128220 0.043370227 -0.001918603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004816978 0.007493480 0.001032782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021868483 0.015494271 0.000817452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006288198 -0.026832995 -0.000661636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018381244 0.016318869 0.000107008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000822343 -0.005541853 -0.000113076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006292564 0.000186394 0.000053929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019265087 -0.002046850 0.000783664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015439049 -0.008672277 -0.000168951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000480435 0.001049131 0.014307170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000295911 0.001575954 -0.014140517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003855996 -0.001765435 0.007716943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003970813 -0.001489382 -0.007661215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012881369 -0.007580126 -0.000350371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006050978 0.003377710 0.000143932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007314367 0.004840550 0.000328287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001216724 -0.006081503 -0.000121457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005151522 0.003592777 0.000102373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005725435 -0.003716883 -0.000091534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004383130 0.002451458 0.003940368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004370155 0.002657048 -0.003905613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002360163 -0.001819320 0.005802296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002355575 -0.001575655 -0.005824425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005771718 -0.003350976 -0.000080318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006252753 0.005521680 0.011952845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000267730 0.006982680 -0.014681114</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054014449</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011975368</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-682.495733269221</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496113374094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000380104873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496086964575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026409519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496117298597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030334021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496118405084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001106487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496081120211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037284872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496081038419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496081312487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496081374175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496081426203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496081429167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496081429230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496081429240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-682.496081429</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.791180907877e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.503325328614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.183813564532e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-14.105416 -14.075873 -14.035945 -14.025380 -9.961085 -9.937667 -9.913178 -9.912878 -9.911791 -9.911068 -9.908530 -9.906423 -9.905969 -9.904376 -9.903506 -9.902042 -1.009986 -0.894193 -0.800676 -0.783477 -0.758949 -0.709885 -0.682229 -0.674275 -0.659761 -0.610563 -0.561912 -0.552690 -0.538381 -0.523056 -0.504694 -0.483446 -0.463799 -0.443473 -0.433833 -0.413110 -0.405814 -0.397389 -0.391824 -0.383432 -0.380021 -0.373037 -0.353321 -0.341823 -0.324979 -0.321882 -0.313156 -0.309459 -0.300704 -0.287394 -0.238248 -0.233230 -0.228566 -0.225030 -0.207796 -0.172582 -0.092445 -0.043153 -0.035485 -0.026944 -0.006084 0.045440 0.081936 0.096799 0.101432 0.106565 0.109953 0.120800 0.128450 0.133074 0.137909 0.142298 0.144454 0.157560 0.160903 0.164162 0.181490 0.189900 0.208389 0.213915 0.219035 0.226103 0.251738 0.261424 0.267024 0.271913 0.278481 0.279549 0.284619 0.295364 0.321091 0.323502 0.333056 0.335083 0.337786 0.339038 0.344383 0.355286 0.357065 0.370667 0.375501 0.380336 0.383890 0.390467 0.396428 0.399351 0.404286 0.405705 0.412844 0.417532 0.423833 0.432906 0.440675 0.449256 0.459046 0.465402 0.475407 0.478798 0.487706 0.494313 0.506012 0.558214 0.582783 0.587186 0.592882 0.609782 0.619446 0.623738 0.629995 0.640893 0.650955 0.656538 0.665312 0.682098 0.690975 0.704505 0.727493 0.757907 0.804461 0.895174 0.902233 0.910393 0.917764 0.927232 0.936693 0.958279 0.971755 0.975335 0.988009 1.002583 1.027064 1.036743 1.050390 1.116351 1.122033 1.147969 1.163682 1.184121 1.248767 1.264100 1.285853 1.300875 1.333228 1.375006 1.463261 1.481013 1.500016 1.542699 22.267122 22.281844 22.540051 22.545058 22.552924 22.556848 22.625743 22.635456 22.666734 22.673334 22.761063 22.772220 31.400245 31.425529 31.504382 31.578669</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">22.045333 22.046595 22.048511 22.045487 15.956417 15.955915 15.956028 15.955979 15.954943 15.954895 15.956226 15.956094 15.956153 15.956307 15.954957 15.954957 2.033052 2.085159 1.800860 1.588514 1.667847 1.717265 1.620347 1.613103 1.770589 1.766926 1.500082 1.533358 1.582793 1.676564 1.320255 1.414346 1.235629 1.307867 1.476351 1.427473 1.406723 1.389558 1.348355 1.366356 1.238321 1.204902 1.503426 1.387377 1.388709 1.101993 1.472950 1.368759 1.386860 1.408936 1.476955 1.142685 1.319758 1.163604 1.998534 1.691104 1.864998 1.382042 1.379077 1.616005 1.747855 2.107818 1.694496 1.806165 1.516552 1.635684 1.758136 1.601498 1.239730 1.175887 1.191597 1.322617 1.297550 1.474252 1.690870 1.785187 1.361313 1.666588 1.484914 1.308935 0.939040 1.521720 1.722753 1.347255 1.284356 1.349345 1.339591 1.338775 1.839251 2.019132 1.473553 1.504909 1.494148 1.385646 1.445300 1.400276 1.572689 1.845488 1.725795 1.465866 2.042634 1.566090 1.699026 1.639910 1.563661 1.777391 1.623428 1.752566 2.036341 2.075947 2.057293 2.282303 2.475141 1.823088 1.797630 1.984715 1.639775 1.789445 2.100753 2.310840 2.303303 2.168317 2.363579 2.198934 2.161141 2.114127 3.398683 2.075110 2.783396 2.079622 2.116993 1.942119 1.930659 2.260430 2.386293 2.732175 2.531113 2.296868 2.451735 2.857557 2.900542 2.942046 2.854488 2.893634 2.924023 2.735397 2.848155 2.809150 2.923089 2.986619 2.791704 3.010166 2.953046 2.696979 2.611168 2.688700 2.591998 2.532137 2.678431 2.731785 2.762244 2.701067 3.513599 3.780568 3.292544 2.903767 3.557921 4.255778 57.411169 57.411714 57.409195 57.409246 57.405826 57.405989 57.392126 57.391811 57.396144 57.396051 57.380945 57.381015 80.108877 80.067967 80.056008 80.050499</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.791180907877D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7030.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T15:26:19.000+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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.240866 0.037534 -0.203881 -0.497017 0.409581 -0.374182 -0.369535 -0.214295 -0.205770 0.306286 -0.256011 -0.390888 -0.393582 -0.204600 -0.204958 -0.248960 0.280923 0.285085 0.231989 0.230760 0.232115 0.240182 0.238097 0.232942 0.232800 0.233742 0.317046 0.295461</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="51">-9.93767 -9.91318 -9.91288 -9.91179 -9.91107 -9.90853 -9.90642 -9.90597 -9.90438 -9.90351 -9.90204 -1.00999 -0.89419 -0.80068 -0.78348 -0.75895 -0.70989 -0.68223 -0.67428 -0.65976 -0.61056 -0.56191 -0.55269 -0.53838 -0.52306 -0.50469 -0.48345 -0.46380 -0.44347 -0.43383 -0.41311 -0.40581 -0.39739 -0.39182 -0.38343 -0.38002 -0.37304 -0.35332 -0.34182 -0.32498 -0.32188 -0.31316 -0.30946 -0.30070 -0.28739 -0.23825 -0.23323 -0.22857 -0.22503 -0.20780 -0.17258</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.09245 -0.04315 -0.03548 -0.02694 -0.00608 0.04544 0.08194 0.09680 0.10143 0.10656 0.10995 0.12080 0.12845 0.13307 0.13791 0.14230 0.14445 0.15756 0.16090 0.16416 0.18149 0.18990 0.20839 0.21391 0.21904 0.22610 0.25174 0.26142 0.26702 0.27191 0.27848 0.27955 0.28462 0.29536 0.32109 0.32350 0.33306 0.33508 0.33779 0.33904 0.34438 0.35529 0.35706 0.37067 0.37550 0.38034 0.38389 0.39047 0.39643 0.39935 0.40429 0.40571 0.41284 0.41753 0.42383 0.43291 0.44067 0.44926 0.45905 0.46540 0.47541 0.47880 0.48771 0.49431 0.50601 0.55821 0.58278 0.58719 0.59288 0.60978 0.61945 0.62374 0.62999 0.64089 0.65095 0.65654 0.66531 0.68210 0.69097 0.70451 0.72749 0.75791 0.80446 0.89517 0.90223 0.91039 0.91776 0.92723 0.93669 0.95828 0.97176 0.97533 0.98801 1.00258 1.02706 1.03674 1.05039 1.11635 1.12203 1.14797 1.16368 1.18412 1.24877 1.26410 1.28585 1.30088 1.33323 1.37501 1.46326 1.48101 1.50002 1.54270 22.26712 22.28184 22.54005 22.54506 22.55292 22.55685 22.62574 22.63546 22.66673 22.67333 22.76106 22.77222 31.40025 31.42553 31.50438 31.57867</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                rows="184">1.15928 0.83088 0.83788 0.72167 0.95993 0.93198 1.13481 0.10046 0.14065 0.36399 1.16006 0.82990 0.90970 0.88254 0.83363 1.07417 0.89678 -0.03204 0.20763 0.26062 1.15979 0.83019 0.88204 0.84391 0.87623 1.08147 0.93273 0.01994 0.29455 0.32126 1.15944 0.83093 0.85324 0.81004 1.10906 0.82029 1.09590 0.30653 0.11590 0.41453 1.17438 0.81413 0.76941 0.29313 0.83429 0.88655 0.85929 -0.10101 -0.02104 0.06792 1.17435 0.81413 0.75214 0.53518 0.95108 0.86122 0.81308 0.12651 0.13561 0.19576 1.17435 0.81414 0.75017 0.54274 0.89939 0.89773 0.82958 0.03713 0.21672 0.22198 1.17442 0.81415 0.75590 0.52630 0.91005 0.88167 0.81064 -0.05904 0.17478 0.20831 1.17442 0.81415 0.75606 0.52598 0.92960 0.86604 0.80656 0.09445 0.05753 0.17014 1.17441 0.81409 0.77131 0.33577 0.85719 0.90644 0.81149 -0.03168 -0.04131 0.18402 1.17441 0.81419 0.75460 0.53053 0.92932 0.86668 0.81052 0.10960 0.09481 0.17042 1.17436 0.81413 0.75237 0.53625 0.94259 0.89687 0.77924 0.09088 0.09909 0.22787 1.17439 0.81410 0.75486 0.54100 0.91209 0.92227 0.77586 0.05268 0.17626 0.23602 1.17442 0.81415 0.75596 0.52500 0.91125 0.92177 0.76883 -0.04825 0.14353 0.23528 1.17442 0.81418 0.75658 0.51558 0.92859 0.90460 0.77116 0.08432 0.02551 0.22854 1.17442 0.81419 0.75577 0.52999 0.93167 0.89765 0.77228 0.12477 0.02832 0.22259 0.51178 0.22191 0.51161 0.21078 0.51563 0.25670 0.51563 0.25739 0.51550 0.25397 0.51281 0.22981 0.51346 0.24714 0.51592 0.26004 0.51604 0.25772 0.51578 0.25636 0.49560 0.20639 0.47489 0.18550</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.181524 -0.022990 -0.242110 -0.515855 0.422960 -0.359056 -0.383928 -0.197172 -0.194924 0.218260 -0.255082 -0.313642 -0.359539 -0.201934 -0.203468 -0.251652 0.266311 0.277606 0.227679 0.226982 0.230527 0.257382 0.239403 0.224040 0.226243 0.227858 0.298010 0.339615</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.28695717e-01 3.47879316e-01 4.04747926e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8355 0.8842 1.0288</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5932</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.0901 -81.5566 -98.8043</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4498 2.1137 -4.6568</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3936 4.9271 -12.3206 1.4498 2.1137 -4.6568</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.7588 20.6256 14.4252 -1.0385 -5.6237 -2.0922 3.9215 -1.5097 13.5511 -0.9139</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5454.9996 -713.0844 -299.8273 -36.4654 -165.5956 1.5860 120.3909 -206.3383 154.1897 -1083.4265 -1177.0768 -181.3727 -47.5811 -40.4286 -34.2131</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-682.4960814</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.646E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.114E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.4969444,3.6631416,-9.160086,1.0779269,1.5714585,-3.462238</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3286957 0.3478793 0.4047479</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="1.07045225"
                        y3="0.85015101"
                        z3="-0.23718775">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000100344 0.000009437 0.000014152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000040221 0.000025914 -0.000014891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000040253 0.000012373 0.000021069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000037271 0.000014572 0.000041497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000081012 -0.000015727 -0.000010056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004175 -0.000029243 0.000011917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000040051 0.000016015 0.000004705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000024529 -0.000003880 -0.000002508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013913 -0.000030612 0.000019585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000029669 -0.000022253 0.000000115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017512 0.000021625 -0.000017899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000019773 0.000001996 -0.000000226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003316 0.000022328 0.000002535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007681 -0.000009096 -0.000013727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018622 0.000013563 0.000004930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002961 -0.000012452 -0.000001573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002466 -0.000000231 -0.000012760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003668 0.000003822 0.000005059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003070 -0.000011054 -0.000010179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001529 0.000006057 -0.000001564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001087 -0.000006368 -0.000005652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005929 0.000002804 -0.000005499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002076 0.000004281 0.000011048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003018 -0.000004029 -0.000003406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003711 0.000003234 0.000002533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001513 0.000001399 -0.000003511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011673 -0.000023576 -0.000003609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006753 0.000009101 -0.000032085</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.09967031"
                        y3="0.16232588"
                        z3="-0.06201391"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.14939331"
                        y3="0.88121113"
                        z3="-0.42509804"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.0687606"
                        y3="2.15081654"
                        z3="-0.8251596"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3079031"
                        y3="0.2069155"
                        z3="0.04816516"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.33453208"
                        y3="-0.97141424"
                        z3="0.84254637"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.51505074"
                        y3="0.76765043"
                        z3="-0.44348425"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.57098508"
                        y3="-1.57940885"
                        z3="1.13207747"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.74435056"
                        y3="0.14552755"
                        z3="-0.13707971"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40155778"
                        y3="0.21442442"
                        z3="-0.28928128"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.78332346"
                        y3="-1.02735518"
                        z3="0.65037445"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.56819352"
                        y3="-1.13564184"
                        z3="0.13688685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.54669165"
                        y3="0.98684532"
                        z3="-0.6235571"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.860917"
                        y3="-1.68729536"
                        z3="0.22318595"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.83704267"
                        y3="0.42549972"
                        z3="-0.53166994"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.00197114"
                        y3="-0.91423016"
                        z3="-0.10765216"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.39679102"
                        y3="-1.38982291"
                        z3="1.21552065"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.47447792"
                        y3="1.65310041"
                        z3="-1.08341048"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.58910676"
                        y3="-2.48800707"
                        z3="1.74417187"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.67354725"
                        y3="0.57747344"
                        z3="-0.52505487"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.74014962"
                        y3="-1.50494912"
                        z3="0.8857986"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.68496849"
                        y3="-1.73097041"
                        z3="0.38735421"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.40001335"
                        y3="2.02121475"
                        z3="-0.95249682"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.98445865"
                        y3="-2.72675711"
                        z3="0.54851937"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.71243819"
                        y3="1.03099864"
                        z3="-0.79172387"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.0036495"
                        y3="-1.35215388"
                        z3="-0.03738003"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.4342474"
                        y3="2.8453893"
                        z3="-0.15558751"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.07688773"
                        y3="2.3258621"
                        z3="-1.08246362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12N4/c13-16(12-9-5-2-6-10-12)15-14-11-7-3-1-4-8-11/h1-10H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,8,9,12,13,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s5;s6;s7;s3;s8s9;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141996</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12N4)]</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">#pfreq=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="N"
                        id="a1"
                        x3="1.07045"
                        y3="0.85015"
                        z3="-0.23719"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.09967"
                        y3="0.16233"
                        z3="-0.06201"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.14939"
                        y3="0.88121"
                        z3="-0.4251"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.06876"
                        y3="2.15082"
                        z3="-0.82516"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3079"
                        y3="0.20692"
                        z3="0.04817"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.33453"
                        y3="-0.97141"
                        z3="0.84255"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.51505"
                        y3="0.76765"
                        z3="-0.44348"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.57099"
                        y3="-1.57941"
                        z3="1.13208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.74435"
                        y3="0.14553"
                        z3="-0.13708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40156"
                        y3="0.21442"
                        z3="-0.28928"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.78332"
                        y3="-1.02736"
                        z3="0.65037"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.56819"
                        y3="-1.13564"
                        z3="0.13689"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.54669"
                        y3="0.98685"
                        z3="-0.62356"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.86092"
                        y3="-1.6873"
                        z3="0.22319"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.83704"
                        y3="0.4255"
                        z3="-0.53167"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.00197"
                        y3="-0.91423"
                        z3="-0.10765"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.39679"
                        y3="-1.38982"
                        z3="1.21552"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.47448"
                        y3="1.6531"
                        z3="-1.08341"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.58911"
                        y3="-2.48801"
                        z3="1.74417"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.67355"
                        y3="0.57747"
                        z3="-0.52506"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.74015"
                        y3="-1.50495"
                        z3="0.8858"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.68497"
                        y3="-1.73097"
                        z3="0.38735"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.40001"
                        y3="2.02122"
                        z3="-0.9525"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.98446"
                        y3="-2.72676"
                        z3="0.54852"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.71244"
                        y3="1.0310"
                        z3="-0.79172"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.00365"
                        y3="-1.35215"
                        z3="-0.03738"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.43425"
                        y3="2.84539"
                        z3="-0.15559"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.07689"
                        y3="2.32586"
                        z3="-1.08246"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C 12 H 12 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</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/C12H12N4/c13-16(12-9-5-2-6-10-12)15-14-11-7-3-1-4-8-11/h1-10H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,8,9,12,13,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s5;s6;s7;s3;s8s9;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/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-30699.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=000141996-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">000141996</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000096 0.000031 0.020953 0.007371</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.055147e-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">957.8975999083</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="N"
                                 id="a1"
                                 x3="1.070452"
                                 y3="0.850151"
                                 z3="-0.237188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.09967"
                                 y3="0.162326"
                                 z3="-0.062014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.149393"
                                 y3="0.881211"
                                 z3="-0.425098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.068761"
                                 y3="2.150817"
                                 z3="-0.82516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.307903"
                                 y3="0.206915"
                                 z3="0.048165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.334532"
                                 y3="-0.971414"
                                 z3="0.842546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.515051"
                                 y3="0.76765"
                                 z3="-0.443484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.570985"
                                 y3="-1.579409"
                                 z3="1.132077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.744351"
                                 y3="0.145528"
                                 z3="-0.13708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.401558"
                                 y3="0.214424"
                                 z3="-0.289281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.783323"
                                 y3="-1.027355"
                                 z3="0.650374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.568194"
                                 y3="-1.135642"
                                 z3="0.136887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.546692"
                                 y3="0.986845"
                                 z3="-0.623557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.860917"
                                 y3="-1.687295"
                                 z3="0.223186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.837043"
                                 y3="0.4255"
                                 z3="-0.53167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.001971"
                                 y3="-0.91423"
                                 z3="-0.107652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.396791"
                                 y3="-1.389823"
                                 z3="1.215521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.474478"
                                 y3="1.6531"
                                 z3="-1.08341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.589107"
                                 y3="-2.488007"
                                 z3="1.744172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.673547"
                                 y3="0.577473"
                                 z3="-0.525055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.74015"
                                 y3="-1.504949"
                                 z3="0.885799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.684968"
                                 y3="-1.73097"
                                 z3="0.387354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.400013"
                                 y3="2.021215"
                                 z3="-0.952497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.984459"
                                 y3="-2.726757"
                                 z3="0.548519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.712438"
                                 y3="1.030999"
                                 z3="-0.791724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.00365"
                                 y3="-1.352154"
                                 z3="-0.03738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.434247"
                                 y3="2.845389"
                                 z3="-0.155588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.076888"
                                 y3="2.325862"
                                 z3="-1.082464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4/c13-16(12-9-5-2-6-10-12)15-14-11-7-3-1-4-8-11/h1-10H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,8,9,12,13,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s5;s6;s7;s3;s8s9;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.368567 0.000000 2.228001 1.323081 0.000000 1.427391 2.429345 2.586920 0.000000 1.423539 2.410505 3.554089 2.465142 0.000000 2.466135 2.833537 4.144499 3.759221 1.421341 0.000000 2.454675 3.684853 4.665862 2.836047 1.418925 2.464111 0.000000 3.745706 4.234761 5.546297 4.899642 2.441556 1.407943 2.827403 0.000000 3.742198 4.844632 5.946461 4.243183 2.444251 2.830981 1.411417 2.441916 0.000000 3.530116 2.313667 1.425120 4.009975 4.721541 5.011765 5.944418 6.396043 7.147862 0.000000 4.254199 5.076067 6.324269 5.106461 2.830862 2.456957 2.455012 1.416533 1.413243 7.351699 0.000000 4.162097 2.796050 2.529134 4.995377 5.058325 4.955971 6.400408 6.235130 7.428982 1.425505 7.370224 0.000000 4.635298 3.588471 2.407818 4.764229 5.944391 6.369696 7.067438 7.767190 8.347806 1.421164 8.664240 2.457780 0.000000 5.564978 4.201121 3.790760 6.334971 6.455463 6.267350 7.802314 7.488050 8.805661 2.451303 8.679913 1.408155 2.822541 0.000000 5.930054 4.767865 3.717229 6.159657 7.171767 7.434469 8.359564 8.802423 9.593602 2.456602 9.800993 2.834045 1.410162 2.446739 0.000000 6.324883 5.019324 4.262246 6.838356 7.396993 7.398001 8.687990 8.687633 9.803813 2.840598 9.815263 2.456032 2.449098 1.417423 1.414874 0.000000 2.689674 2.506124 3.785800 4.099770 2.177709 1.092490 3.448770 2.184039 3.923390 4.389247 3.452445 4.116936 5.785221 5.358798 6.723746 6.551422 0.000000 2.672108 4.005021 4.733854 2.470200 2.175502 3.449182 1.093240 3.920052 2.186525 6.101494 3.450206 6.766099 7.067686 8.165381 8.419786 8.910302 4.342954 0.000000 4.627387 4.888113 6.205703 5.871312 3.432277 2.164935 3.923089 1.095691 3.436452 6.879399 2.180837 6.505737 8.282534 7.645744 9.201521 8.928194 2.508332 5.015688 0.000000 4.620141 5.806616 6.830429 4.875400 3.434160 3.926628 2.168393 3.437876 1.095676 8.086700 2.179359 8.443887 9.229848 9.828278 10.511691 10.787311 5.019014 2.510904 4.346429 0.000000 5.349175 6.146678 7.407970 6.173644 3.925867 3.447429 3.447139 2.184370 2.182194 8.403836 1.095006 8.350200 9.733069 9.625632 10.844946 10.804122 4.357377 4.357101 2.515988 2.516233 0.000000 3.826823 2.509915 2.787545 4.911363 4.451232 4.115885 5.828687 5.310614 6.718067 2.180801 6.511762 1.094183 3.445936 2.182570 3.928173 3.451754 3.209280 6.343103 5.498175 7.765896 7.445261 0.000000 4.676336 3.891104 2.577411 4.472466 6.072340 6.712899 7.046178 8.118174 8.397248 2.168239 8.878624 3.441573 1.095280 3.917615 2.188254 3.449184 6.272544 6.885584 8.743735 9.197640 9.967735 4.337681 0.000000 6.242094 4.879666 4.690732 7.156309 6.960647 6.564856 8.332923 7.664312 9.214781 3.443549 8.931536 2.169538 3.918704 1.096169 3.439539 2.179712 5.584813 8.802391 7.671081 10.263897 9.806865 2.511021 5.013767 0.000000 6.807923 5.726276 4.580200 6.873119 8.106195 8.451877 9.237812 9.833473 10.514611 3.446907 10.792473 3.929748 2.172714 3.441990 1.095707 2.180971 7.773709 9.212574 10.263182 11.398134 11.849341 5.023864 2.520652 4.347746 0.000000 7.411679 6.095181 5.357430 7.931608 8.456946 8.393123 9.760336 9.648467 10.852305 3.936075 10.813755 3.446680 3.442552 2.184381 2.182968 1.095480 7.505845 9.998032 9.822682 11.845599 11.781021 4.356021 4.358438 2.511960 2.516596 0.000000 2.029773 3.092003 3.256659 1.031667 2.786815 4.046575 2.954595 5.079623 4.271578 4.653305 5.183052 5.652759 5.336941 6.980505 6.732487 7.453988 4.451782 2.538690 6.057856 4.821993 6.208923 5.564832 4.968339 7.804291 7.400796 8.541408 0.000000 1.969615 2.398620 2.005720 1.039547 3.278061 4.435611 3.828483 5.688941 5.237635 3.351120 6.033019 4.523857 3.890231 5.772041 5.297308 6.102726 4.563901 3.463557 6.595369 5.889835 7.114893 4.660728 3.492641 6.684580 5.939486 7.182823 1.723784 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12N4</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="N"
                                 id="a1"
                                 x3="-1.05274"
                                 y3="-0.874661"
                                 z3="0.092777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.108763"
                                 y3="-0.151784"
                                 z3="0.056226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.174294"
                                 y3="-0.936011"
                                 z3="0.069497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.022919"
                                 y3="-2.301429"
                                 z3="0.062939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.301187"
                                 y3="-0.193917"
                                 z3="0.026216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.369996"
                                 y3="1.20067"
                                 z3="0.291929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.478459"
                                 y3="-0.924476"
                                 z3="-0.279829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.617972"
                                 y3="1.850648"
                                 z3="0.243077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.720274"
                                 y3="-0.254763"
                                 z3="-0.318288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.420035"
                                 y3="-0.246392"
                                 z3="0.010129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.800996"
                                 y3="1.131874"
                                 z3="-0.057561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.568907"
                                 y3="1.16556"
                                 z3="-0.117527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.578544"
                                 y3="-1.066835"
                                 z3="0.076715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.857449"
                                 y3="1.730615"
                                 z3="-0.174719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.864433"
                                 y3="-0.490719"
                                 z3="0.020707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.011663"
                                 y3="0.910851"
                                 z3="-0.104977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.455017"
                                 y3="1.748873"
                                 z3="0.528191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.403482"
                                 y3="-1.988888"
                                 z3="-0.517691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.668595"
                                 y3="2.92587"
                                 z3="0.447707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.625865"
                                 y3="-0.821136"
                                 z3="-0.562486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.767416"
                                 y3="1.645841"
                                 z3="-0.087708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.675831"
                                 y3="1.795081"
                                 z3="-0.175467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.44567"
                                 y3="-2.149918"
                                 z3="0.17112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.967503"
                                 y3="2.816546"
                                 z3="-0.275859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.750233"
                                 y3="-1.133495"
                                 z3="0.07335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.009962"
                                 y3="1.359654"
                                 z3="-0.150274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.435565"
                                 y3="-2.684947"
                                 z3="0.927216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.017918"
                                 y3="-2.544984"
                                 z3="-0.043411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.15519999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4/c13-16(12-9-5-2-6-10-12)15-14-11-7-3-1-4-8-11/h1-10H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,8,9,12,13,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s5;s6;s7;s3;s8s9;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5732395 0.2200916 0.1941299</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= 7260 NPrTT= 37500 LenC2= 6352 LenP2D= 21125.</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= 184 RedAO= T EigKep= 8.71D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 177 177 178 178 178 MxSgAt= 28 MxSgA2= 28.</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">-682.191376144099</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.011573251960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.179802892139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.404979764510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.393406512550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.471227129884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066247365374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.484697559745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013470429861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.494167179579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009469619834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.495884334680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001717155100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496057389822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173055143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496080667888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023278066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496085986202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005318314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496085648257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000337945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496086244818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000596561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496086268562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496086307515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496086316158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496086316296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496086316323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-682.496086316325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-682.496086316</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.791180512942e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.503325251655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.183813514136e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   939524096 MDV=   794552701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552701 LenY=   794518404</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=  17020 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523628 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=148022850.</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= 17020 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 1.72D+03 3.73D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 4.83D+02 7.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 1.86D+00 1.38D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 6.96D-04 2.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 1.21D-07 3.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 1.16D-11 3.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.63D-15 3.32D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 411 with 87 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 200.58 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">371.120 5.672 165.795 2.479 1.353 64.817</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">770.284 22.601 356.007 8.535 6.681 98.062</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">PT1336.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T15:32:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-14.10541 -14.07588 -14.03594 -14.02538 -9.96109 -9.93766 -9.91319 -9.91289 -9.91180 -9.91108 -9.90854 -9.90642 -9.90596 -9.90437 -9.90350 -9.90204 -1.00999 -0.89419 -0.80068 -0.78348 -0.75895 -0.70989 -0.68223 -0.67427 -0.65976 -0.61056 -0.56191 -0.55269 -0.53838 -0.52306 -0.50470 -0.48345 -0.46380 -0.44347 -0.43383 -0.41311 -0.40581 -0.39739 -0.39183 -0.38343 -0.38002 -0.37303 -0.35332 -0.34183 -0.32498 -0.32189 -0.31315 -0.30946 -0.30070 -0.28739 -0.23825 -0.23323 -0.22857 -0.22503 -0.20780 -0.17258</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.09244 -0.04316 -0.03548 -0.02695 -0.00608 0.04544 0.08194 0.09680 0.10144 0.10656 0.10996 0.12080 0.12844 0.13308 0.13791 0.14230 0.14445 0.15756 0.16090 0.16416 0.18149 0.18989 0.20837 0.21392 0.21906 0.22608 0.25173 0.26142 0.26701 0.27184 0.27851 0.27961 0.28463 0.29537 0.32106 0.32352 0.33308 0.33509 0.33777 0.33902 0.34435 0.35528 0.35707 0.37068 0.37549 0.38032 0.38388 0.39048 0.39638 0.39938 0.40425 0.40565 0.41280 0.41757 0.42384 0.43291 0.44067 0.44928 0.45906 0.46540 0.47543 0.47882 0.48771 0.49431 0.50602 0.55822 0.58279 0.58717 0.59288 0.60976 0.61945 0.62376 0.62996 0.64091 0.65090 0.65646 0.66531 0.68209 0.69097 0.70451 0.72749 0.75793 0.80447 0.89517 0.90223 0.91040 0.91777 0.92722 0.93670 0.95830 0.97174 0.97534 0.98798 1.00259 1.02705 1.03671 1.05034 1.11633 1.12208 1.14798 1.16370 1.18412 1.24878 1.26409 1.28585 1.30086 1.33324 1.37501 1.46326 1.48101 1.50002 1.54271 22.26712 22.28185 22.54005 22.54506 22.55292 22.55685 22.62574 22.63546 22.66673 22.67334 22.76106 22.77222 31.40025 31.42553 31.50438 31.57867</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">N N N N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.181459 -0.022998 -0.242084 -0.515857 0.422814 -0.358825 -0.384043 -0.197128 -0.194895 0.218276 -0.255108 -0.313531 -0.359595 -0.201992 -0.203413 -0.251647 0.266261 0.277611 0.227653 0.226965 0.230536 0.257332 0.239402 0.224056 0.226213 0.227856 0.297991 0.339608</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.181459 -0.022998 -0.242084 0.121742 0.422814 -0.092565 -0.106432 0.030525 0.032069 0.218276 -0.024572 -0.056199 -0.120193 0.022064 0.022801 -0.023791</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.56439899e-01 -1.67616782e-01 4.87633417e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.71119920e+02 5.67210636e+00 1.65795312e+02 2.47932930e+00 1.35316210e+00 6.48174398e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.9273 -0.0008 -0.0005 -0.0005 4.8747 9.5853 28.5571 43.5794 62.7428</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">28.4726 43.5545 62.7364 102.1478 126.6247 185.2152 226.8302 242.5235 269.9162 305.5896 319.0759 404.6702 409.2304 413.4054 438.3127 501.3347 520.5207 524.3390 576.9194 612.4132 613.7315 664.7947 693.2949 695.2160 762.2021 766.0289 774.9541 833.3718 844.1434 845.8276 917.1172 923.1651 928.8846 976.7439 977.8169 984.1109 984.5194 991.3445 991.8104 1013.7190 1018.8267 1042.7272 1078.2351 1081.3400 1138.7811 1167.3431 1169.5992 1171.1892 1182.9948 1214.3510 1263.3412 1309.0341 1322.6257 1331.7092 1383.2033 1386.4474 1398.6365 1443.4742 1450.5042 1471.8416 1485.2210 1581.6762 1590.2309 1603.4288 1608.0258 1622.1555 3125.7847 3131.5373 3135.0809 3141.6086 3150.5677 3161.5400 3162.6099 3171.1585 3176.3375 3184.7200 3291.7672 3457.9273</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.7641 4.4351 5.0442 4.9403 4.8309 4.3909 2.1785 4.6478 2.0939 5.2034 2.9074 3.5324 2.9578 4.6225 6.6263 3.6969 3.6520 4.1360 6.9536 6.5758 6.4288 6.1853 1.8449 2.1272 1.6083 5.7757 1.7622 1.7705 1.2468 1.2482 1.4145 1.4682 4.5425 1.4368 1.3723 4.8340 5.9602 1.3098 1.3129 2.9534 2.1197 2.3042 1.5851 1.5174 2.5973 1.1908 1.0750 1.0540 1.1836 3.2576 1.9026 1.3720 1.4259 7.4162 4.4653 7.6204 3.4476 2.4147 2.4156 2.2839 2.6665 5.8490 5.7573 5.4223 4.3876 1.2598 1.0847 1.0852 1.0885 1.0902 1.0930 1.0954 1.0962 1.0996 1.0957 1.0965 1.0469 1.0928</array>
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                        <array dataType="xsd:double" id="a1.37" size="3">-0.000006248 -0.000064166 0.000052732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000052340 0.000041158 0.000014376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000077226 0.000059846 -0.000029783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000014933 0.000031473 -0.000025668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000005929 -0.000017338 0.000012487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000024133 -0.000062552 0.000042211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000051486 0.000018648 -0.000024872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000001453 0.000021019 -0.000012334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000014247 0.000006141 0.000007926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000003214 -0.000010607 -0.000018564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000002708 0.000011582 0.000000623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000005259 -0.000002957 0.000002262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000014275 0.000019333 -0.000017469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000000741 0.000008799 -0.000005901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000003524 -0.000013628 0.000007761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000001915 0.000001364 0.000005528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000002527 0.000004448 -0.000006802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000008906 -0.000029213 -0.000012119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000006304 0.000001238 -0.000019771</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.09967"
                        y3="0.162326"
                        z3="-0.062014"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.149393"
                        y3="0.881211"
                        z3="-0.425098"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.068761"
                        y3="2.150817"
                        z3="-0.82516"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.307903"
                        y3="0.206915"
                        z3="0.048165"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.334532"
                        y3="-0.971414"
                        z3="0.842546"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.515051"
                        y3="0.76765"
                        z3="-0.443484"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.570985"
                        y3="-1.579409"
                        z3="1.132077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.744351"
                        y3="0.145528"
                        z3="-0.13708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.401558"
                        y3="0.214424"
                        z3="-0.289281"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.783323"
                        y3="-1.027355"
                        z3="0.650374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.568194"
                        y3="-1.135642"
                        z3="0.136887"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.546692"
                        y3="0.986845"
                        z3="-0.623557"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.860917"
                        y3="-1.687295"
                        z3="0.223186"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.837043"
                        y3="0.4255"
                        z3="-0.53167"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.001971"
                        y3="-0.91423"
                        z3="-0.107652"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.396791"
                        y3="-1.389823"
                        z3="1.215521"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.474478"
                        y3="1.6531"
                        z3="-1.08341"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.589107"
                        y3="-2.488007"
                        z3="1.744172"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.673547"
                        y3="0.577473"
                        z3="-0.525055"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.74015"
                        y3="-1.504949"
                        z3="0.885799"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.684968"
                        y3="-1.73097"
                        z3="0.387354"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.400013"
                        y3="2.021215"
                        z3="-0.952497"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.984459"
                        y3="-2.726757"
                        z3="0.548519"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.712438"
                        y3="1.030999"
                        z3="-0.791724"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.00365"
                        y3="-1.352154"
                        z3="-0.03738"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.434247"
                        y3="2.845389"
                        z3="-0.155588"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.076888"
                        y3="2.325862"
                        z3="-1.082464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.15519999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12N4/c13-16(12-9-5-2-6-10-12)15-14-11-7-3-1-4-8-11/h1-10H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,14,15,8,9,12,13,6,7,10,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s2;s1;s1;s5;s5;s6;s7;s3;s8s9;s10;s10;s12;s13;s14s15;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
