<?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-KIMIK2160</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000000199</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-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="1.1021"
                        y3="-0.1467"
                        z3="-0.3306"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.0359"
                        y3="-1.0376"
                        z3="0.3871"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.0050"
                        y3="-1.4693"
                        z3="-0.2978"/>
                  <atom elementType="N" id="a4" x3="3.1643" y3="0.5968" z3="0.6514"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.9762"
                        y3="1.1439"
                        z3="-0.4360"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8095"
                        y3="0.0369"
                        z3="0.2218"/>
                  <atom elementType="C" id="a7" x3="0.4780" y3="1.1289" z3="0.0246"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.2743"
                        y3="0.0465"
                        z3="-0.2208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.3464"
                        y3="-0.2996"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.4160"
                        y3="2.1205"
                        z3="-0.2017"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.0154"
                        y3="1.0244"
                        z3="-1.5258"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.3758"
                        y3="-0.9422"
                        z3="-0.0171"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.7582"
                        y3="0.1486"
                        z3="1.3125"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.0040"
                        y3="1.9582"
                        z3="-0.4636"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.5122"
                        y3="1.2852"
                        z3="1.1097"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.7354"
                        y3="1.0041"
                        z3="0.0461"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.3310"
                        y3="-0.0523"
                        z3="-1.3103"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.0146"
                        y3="-0.9583"
                        z3="0.1142"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0130"
                        y3="-0.9453"
                        z3="1.4018"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5333"
                        y3="-2.2281"
                        z3="-0.7777"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.9776"
                        y3="-1.6091"
                        z3="-0.0469"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.1301"
                        y3="0.3671"
                        z3="0.8595"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.8397"
                        y3="1.5114"
                        z3="0.9444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <formula concise="C 5 H 14 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0803</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/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,9,2,3,4,1/E:(7,8)/CRV:5.3,9.2/rA:23N2NNNCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;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-31766.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=000000199.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000000199</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 9 8 18 19 9 20 21 9 22 23 6 7 10 11 8 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.4638 1.2966 1.4577 1.0191 1.0191 1.3751 1.0142 1.0141 1.3771 1.0143 1.0138 1.5338 1.5255 1.0964 1.097 1.5302 1.0972 1.0976 1.0967 1.0968 1.0958 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">7 8 8 18 9 9 20 9 9 22 6 6 6 7 7 10 5 5 5 8 8 12 1 1 1 5 5 14 2 2 2 6 6 16 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">9 18 19 19 20 21 21 22 23 23 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">116.7409 109.4027 109.6404 106.3284 121.0834 121.5304 117.3862 121.0051 122.2583 116.7366 112.4153 109.4691 109.148 109.0642 109.4473 107.1568 113.047 109.6288 109.1068 108.7236 109.3609 106.7807 109.9822 110.2696 110.5446 108.3829 109.0887 108.5227 112.0146 109.1767 108.7022 109.744 109.6728 107.414 120.303 127.8721 111.8249</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 9 9 7 7 18 18 18 19 19 19 20 20 21 21 22 22 23 23 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">7 7 7 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">5 14 15 3 4 6 16 17 6 16 17 1 4 1 4 1 3 1 3 8 12 13 8 12 13 8 12 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">179.9086 60.4359 -59.5681 -179.9975 0.0014 176.3694 54.6061 -62.2822 60.1264 -61.6369 -178.5252 -0.041 179.96 -179.9419 0.0591 -179.9683 0.0306 -0.0562 179.9428 179.4871 -59.0394 57.5723 58.1168 179.5902 -63.7981 -58.8805 62.5929 179.2046 60.8233 -178.56 -60.5746 -177.5752 -56.9585 61.0269 -60.6384 59.9783 177.9637 178.3217 -60.2408 57.534 56.3391 177.7766 -64.4487 -59.9062 61.5313 179.306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">115</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3403 NPrTT= 16884 LenC2= 3190 LenP2D= 11112.</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= 118 RedAO= T EigKep= 3.46D-03 NBF= 118</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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 6 out of a maximum of 115</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="63">0.00267 0.00345 0.00426 0.00662 0.00872 0.01791 0.01996 0.02019 0.02023 0.02282 0.02450 0.03066 0.03506 0.03607 0.04475 0.04830 0.04855 0.05113 0.05617 0.06092 0.08288 0.08424 0.09370 0.10999 0.12114 0.12240 0.12760 0.13058 0.13677 0.15944 0.16003 0.16016 0.16035 0.16215 0.21805 0.21962 0.21996 0.22379 0.24986 0.25315 0.26831 0.29137 0.29766 0.29919 0.33775 0.33925 0.33980 0.34041 0.34061 0.34102 0.34196 0.34569 0.35894 0.38680 0.44329 0.44479 0.45276 0.45280 0.45370 0.46031 0.50041 0.51697 0.69414</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.00115015D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00236932 0.00000506 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000585 0.00000440 0.00000440</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="105">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="105">2.78739 2.48114 2.79650 1.93724 1.93855 2.64157 1.91925 1.91663 2.65535 1.92019 1.91756 2.91497 2.91726 2.09830 2.09344 2.91112 2.08697 2.10302 2.11180 2.11616 2.11688 2.09321 2.07987 1.99691 1.97619 1.94975 2.02972 2.15365 2.09971 2.14370 2.07539 2.06396 1.96448 1.92121 1.91059 1.90574 1.88470 1.87464 1.97117 1.90305 1.90429 1.90944 1.90595 1.86706 1.91245 1.94860 1.95582 1.89336 1.88876 1.86257 1.93306 1.98350 1.88566 1.89818 1.89881 1.86175 2.07840 2.20035 2.00443 -3.10143 1.08378 -1.00457 -3.13600 0.00318 -3.04765 1.09271 -0.96960 0.97425 -1.16858 3.05229 -0.01171 3.13203 -3.13792 0.00582 3.12794 -0.01597 0.00385 -3.14006 -3.07464 -0.94802 1.08550 1.07822 -3.07835 -1.04483 -0.97855 1.14807 -3.10160 1.11650 -3.03534 -1.02082 -3.02763 -0.89628 1.11824 -0.99448 1.13687 -3.13179 -3.10793 -0.91633 1.10516 1.05223 -3.03935 -1.01786 -0.98581 1.20579 -3.05591</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="105">0.00011 -0.00008 -0.00007 0.00002 0.00000 0.00007 -0.00001 0.00002 0.00012 0.00002 0.00001 0.00000 0.00000 0.00003 0.00003 0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00001 -0.00008 0.00004 0.00003 -0.00003 0.00014 -0.00001 -0.00013 0.00000 0.00008 -0.00008 0.00005 -0.00001 -0.00003 -0.00004 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00006 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="105">0.00012 0.00003 -0.00050 0.00000 -0.00002 0.00025 -0.00014 0.00019 -0.00007 0.00013 -0.00010 0.00002 -0.00005 -0.00011 0.00002 0.00027 0.00011 -0.00006 -0.00017 -0.00015 0.00013 -0.00003 0.00010 0.00098 0.00110 0.00015 0.00137 -0.00018 -0.00120 -0.00026 0.00110 -0.00086 0.00003 -0.00021 0.00003 -0.00009 0.00036 -0.00011 -0.00007 -0.00004 0.00015 0.00004 -0.00002 -0.00006 0.00011 -0.00035 -0.00010 -0.00008 0.00000 0.00043 0.00035 0.00046 0.00012 -0.00023 -0.00037 -0.00038 0.00017 -0.00006 -0.00011 0.00148 0.00172 0.00149 -0.00014 -0.00049 0.00319 0.00290 0.00302 0.00091 0.00061 0.00074 -0.00054 -0.00023 -0.00001 0.00030 -0.00088 -0.00122 0.00022 -0.00012 0.00174 0.00171 0.00171 0.00200 0.00197 0.00196 0.00224 0.00221 0.00220 -0.00053 -0.00094 -0.00048 -0.00085 -0.00126 -0.00080 -0.00083 -0.00124 -0.00078 0.00017 0.00083 0.00005 0.00025 0.00090 0.00013 0.00030 0.00096 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="105">0.00030 -0.00016 -0.00039 -0.00019 -0.00019 -0.00008 0.00007 -0.00008 0.00021 -0.00005 0.00009 0.00001 0.00003 0.00015 0.00004 0.00011 -0.00011 0.00002 0.00002 0.00009 0.00015 0.00007 -0.00035 0.00037 0.00035 0.00046 0.00016 0.00003 -0.00019 0.00015 -0.00013 -0.00006 0.00025 -0.00001 -0.00009 -0.00025 0.00012 -0.00004 -0.00019 0.00013 -0.00001 0.00007 -0.00005 0.00007 0.00005 -0.00041 0.00034 0.00000 0.00007 -0.00005 0.00022 0.00002 -0.00004 -0.00016 0.00001 -0.00006 0.00006 0.00010 -0.00016 0.00162 0.00184 0.00195 -0.00144 0.00014 0.00376 0.00379 0.00388 0.00243 0.00246 0.00255 -0.00001 -0.00142 0.00035 -0.00106 -0.00346 -0.00193 -0.00091 0.00062 -0.00240 -0.00234 -0.00220 -0.00225 -0.00219 -0.00205 -0.00214 -0.00209 -0.00194 0.00002 -0.00045 -0.00047 0.00000 -0.00047 -0.00049 -0.00011 -0.00058 -0.00060 -0.00064 -0.00058 -0.00073 -0.00073 -0.00067 -0.00082 -0.00082 -0.00076 -0.00091</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="105">0.00042 -0.00013 -0.00089 -0.00018 -0.00022 0.00018 -0.00007 0.00011 0.00014 0.00008 -0.00001 0.00003 -0.00002 0.00004 0.00007 0.00038 0.00000 -0.00004 -0.00015 -0.00006 0.00027 0.00003 -0.00025 0.00137 0.00147 0.00064 0.00153 -0.00015 -0.00139 -0.00011 0.00097 -0.00092 0.00028 -0.00022 -0.00005 -0.00034 0.00048 -0.00015 -0.00026 0.00009 0.00014 0.00011 -0.00007 0.00001 0.00017 -0.00076 0.00024 -0.00008 0.00007 0.00038 0.00057 0.00047 0.00007 -0.00039 -0.00035 -0.00044 0.00023 0.00005 -0.00028 0.00309 0.00357 0.00344 -0.00158 -0.00035 0.00694 0.00667 0.00689 0.00335 0.00308 0.00329 -0.00055 -0.00165 0.00034 -0.00076 -0.00434 -0.00315 -0.00069 0.00050 -0.00065 -0.00063 -0.00049 -0.00025 -0.00022 -0.00009 0.00010 0.00012 0.00026 -0.00051 -0.00138 -0.00095 -0.00085 -0.00172 -0.00129 -0.00094 -0.00182 -0.00138 -0.00047 0.00025 -0.00068 -0.00048 0.00024 -0.00069 -0.00052 0.00020 -0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="105">2.78781 2.48100 2.79561 1.93705 1.93834 2.64174 1.91919 1.91673 2.65549 1.92027 1.91755 2.91500 2.91724 2.09834 2.09351 2.91149 2.08697 2.10298 2.11165 2.11610 2.11716 2.09324 2.07963 1.99828 1.97766 1.95038 2.03125 2.15350 2.09833 2.14359 2.07636 2.06304 1.96476 1.92099 1.91054 1.90539 1.88518 1.87449 1.97091 1.90314 1.90443 1.90955 1.90588 1.86707 1.91262 1.94784 1.95606 1.89328 1.88883 1.86295 1.93363 1.98397 1.88574 1.89779 1.89846 1.86131 2.07863 2.20040 2.00416 -3.09833 1.08735 -1.00113 -3.13758 0.00284 -3.04070 1.09938 -0.96271 0.97760 -1.16551 3.05559 -0.01226 3.13038 -3.13758 0.00506 3.12361 -0.01911 0.00316 -3.13956 -3.07529 -0.94865 1.08500 1.07797 -3.07857 -1.04492 -0.97846 1.14819 -3.10134 1.11599 -3.03672 -1.02176 -3.02848 -0.89801 1.11695 -0.99542 1.13505 -3.13317 -3.10840 -0.91608 1.10448 1.05175 -3.03911 -1.01855 -0.98633 1.20599 -3.05663</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">0.000144 0.000038 0.009635 0.002370</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">-1.388357e-06</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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">7 9 8 18 19 9 20 21 9 22 23 6 7 10 11 8 12 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.475 1.313 1.4798 1.0251 1.0258 1.3979 1.0156 1.0142 1.4052 1.0161 1.0147 1.5425 1.5437 1.1104 1.1078 1.5405 1.1044 1.1129 1.1175 1.1198 1.1202 1.1077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">7 8 8 18 9 9 20 9 9 22 6 6 6 7 7 10 5 5 5 8 8 12 1 1 1 5 5 14 2 2 2 6 6 16 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">9 18 19 19 20 21 21 22 23 23 7 10 11 10 11 11 8 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">119.168 114.4145 113.2274 111.7122 116.2943 123.3951 120.3047 122.8252 118.9111 118.2564 112.5565 110.0774 109.4688 109.1906 107.9854 107.4089 112.9397 109.0369 109.1081 109.4028 109.2027 106.9746 109.5756 111.6464 112.0602 108.4818 108.218 106.7174 110.7562 113.6461 108.0405 108.7577 108.7937 106.6706 119.0836 126.0707 114.8456</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">9 9 9 7 7 18 18 18 19 19 19 20 20 21 21 22 22 23 23 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 5 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 7 7 9 9 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">5 14 15 3 4 6 16 17 6 16 17 1 4 1 4 1 3 1 3 8 12 13 8 12 13 8 12 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">-177.6986 62.0959 -57.5575 -179.6795 0.1825 -174.6173 62.6075 -55.5542 55.8203 -66.9549 174.8835 -0.6709 179.452 -179.7893 0.3336 179.218 -0.9149 0.2207 -179.9122 -176.1639 -54.3176 62.1944 61.7773 -176.3763 -59.8644 -56.067 65.7793 -177.7088 63.9706 -173.9121 -58.4884 -173.4704 -51.3531 64.0706 -56.9793 65.138 -179.4383 -178.0713 -52.5018 63.3211 60.2886 -174.1419 -58.319 -56.483 69.0865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.1021"
                                 y3="-0.1467"
                                 z3="-0.3306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.0359"
                                 y3="-1.0376"
                                 z3="0.3871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.0050"
                                 y3="-1.4693"
                                 z3="-0.2978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="3.1643" y3="0.5968" z3="0.6514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.9762"
                                 y3="1.1439"
                                 z3="-0.4360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8095"
                                 y3="0.0369"
                                 z3="0.2218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.4780" y3="1.1289" z3="0.0246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.2743"
                                 y3="0.0465"
                                 z3="-0.2208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.3464"
                                 y3="-0.2996"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.4160"
                                 y3="2.1205"
                                 z3="-0.2017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.0154"
                                 y3="1.0244"
                                 z3="-1.5258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.3758"
                                 y3="-0.9422"
                                 z3="-0.0171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.7582"
                                 y3="0.1486"
                                 z3="1.3125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.0040"
                                 y3="1.9582"
                                 z3="-0.4636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.5122"
                                 y3="1.2852"
                                 z3="1.1097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.7354"
                                 y3="1.0041"
                                 z3="0.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.3310"
                                 y3="-0.0523"
                                 z3="-1.3103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.0146"
                                 y3="-0.9583"
                                 z3="0.1142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.0130"
                                 y3="-0.9453"
                                 z3="1.4018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.5333"
                                 y3="-2.2281"
                                 z3="-0.7777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.9776"
                                 y3="-1.6091"
                                 z3="-0.0469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.1301"
                                 y3="0.3671"
                                 z3="0.8595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.8397"
                                 y3="1.5114"
                                 z3="0.9444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 14 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0803</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,9,2,3,4,1/E:(7,8)/CRV:5.3,9.2/rA:23N2NNNCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7878297 0.5555992 0.5096973</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="82">0.04326 0.04712 0.07953 0.08256 0.10652 0.12005 0.13198 0.13584 0.14366 0.15374 0.16995 0.17769 0.19102 0.19762 0.20772 0.21401 0.21937 0.23111 0.25641 0.26127 0.27230 0.28458 0.30276 0.30674 0.32488 0.33444 0.34489 0.36041 0.37690 0.38777 0.40589 0.41842 0.43467 0.44461 0.46989 0.47570 0.48828 0.50621 0.51911 0.52272 0.53447 0.56338 0.59397 0.62127 0.66774 0.70307 0.71784 0.76222 0.78417 0.81239 0.87085 0.90611 0.91194 0.94371 0.96511 0.97425 0.97701 0.98461 1.01141 1.04076 1.07283 1.09325 1.13092 1.14833 1.16390 1.19276 1.25602 1.25958 1.32401 1.40820 1.42211 1.50395 1.52194 22.42161 22.53208 22.61019 22.67334 22.70767 31.43664 31.49725 31.50275 31.59310</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="118">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-14.00492 -13.99136 -13.95245 -13.93229 -9.97957 -9.89580 -9.89161 -9.86554 -9.85795 -0.89054 -0.79384 -0.78710 -0.78169 -0.68733 -0.62100 -0.55976 -0.53081 -0.50340 -0.48803 -0.47278 -0.42251 -0.41930 -0.40857 -0.38796 -0.37947 -0.36542 -0.33439 -0.32250 -0.30456 -0.27399 -0.27072 -0.26146 -0.21238 -0.17515 -0.16111 -0.15863 0.04326 0.04712 0.07953 0.08256 0.10652 0.12005 0.13198 0.13584 0.14366 0.15374 0.16995 0.17769 0.19102 0.19762 0.20772 0.21401 0.21937 0.23111 0.25641 0.26127 0.27230 0.28458 0.30276 0.30674 0.32488 0.33444 0.34489 0.36041 0.37690 0.38777 0.40589 0.41842 0.43467 0.44461 0.46989 0.47570 0.48828 0.50621 0.51911 0.52272 0.53447 0.56338 0.59397 0.62127 0.66774 0.70307 0.71784 0.76222 0.78417 0.81239 0.87085 0.90611 0.91194 0.94371 0.96511 0.97425 0.97701 0.98461 1.01141 1.04076 1.07283 1.09325 1.13092 1.14833 1.16390 1.19276 1.25602 1.25958 1.32401 1.40820 1.42211 1.50395 1.52194 22.42161 22.53208 22.61019 22.67334 22.70767 31.43664 31.49725 31.50275 31.59310</array>
                     <matrix cols="118"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="118">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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="118">1.15962 0.83052 0.86977 0.70710 0.95348 1.00118 1.01258 0.07513 0.16678 0.31992 1.15942 0.83098 0.84715 0.78590 0.96729 1.13542 0.95603 0.20814 0.46252 0.16854 1.15901 0.83143 0.81579 0.71943 0.98839 1.00136 1.18261 0.19732 0.26296 0.49807 1.15902 0.83146 0.81718 0.70887 0.98496 1.01620 1.17150 0.21004 0.27388 0.49384 1.17428 0.81416 0.72761 0.60493 0.86527 0.89384 0.91231 0.06081 0.14993 0.18661 1.17426 0.81424 0.72794 0.58746 0.86355 0.91835 0.89464 0.05541 0.17269 0.14494 1.17428 0.81422 0.73284 0.63609 0.89466 0.83970 0.92293 0.11823 0.11367 0.21711 1.17430 0.81427 0.73290 0.60495 0.87550 0.85210 0.91745 0.11994 0.12105 0.21893 1.17440 0.81454 0.78619 0.13775 0.90465 0.82734 0.82149 0.07663 0.05278 0.16289 0.51974 0.30431 0.51673 0.27707 0.51132 0.23003 0.51969 0.31580 0.52231 0.27373 0.52113 0.28980 0.52515 0.30219 0.52158 0.26394 0.51307 0.23059 0.51155 0.24403 0.48928 0.18246 0.50018 0.21383 0.49849 0.20606 0.49404 0.16410</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1924 1.9124 1.8370</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1501</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-31.9849 -55.4470 -56.1957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5987 1.6049 2.5105</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.8910 -7.5711 -8.3199 -6.5987 1.6049 2.5105</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.8287 -3.8741 -0.0300 37.8474 -2.3928 25.5043 -5.0549 -1.5476 -3.1984 9.3712</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1641.1877 -340.3243 -134.0964 -77.8129 26.6482 -52.2405 18.6322 -10.4080 -2.4104 -448.5173 -389.9932 -77.7260 14.2199 -6.5247 12.3896</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="1.130992"
                                 y3="-0.08931"
                                 z3="-0.359021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.040225"
                                 y3="-1.01721"
                                 z3="0.47192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.988481"
                                 y3="-1.507211"
                                 z3="-0.396685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.202049"
                                 y3="0.566312"
                                 z3="0.714154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.983961"
                                 y3="1.178355"
                                 z3="-0.427687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.821495"
                                 y3="0.084519"
                                 z3="0.266193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.488929"
                                 y3="1.178951"
                                 z3="0.034643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.268816"
                                 y3="0.014257"
                                 z3="-0.25674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.379651"
                                 y3="-0.307597"
                                 z3="-0.01687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.427472"
                                 y3="2.177862"
                                 z3="-0.234774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.998504"
                                 y3="1.01516"
                                 z3="-1.523305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.330132"
                                 y3="-0.893429"
                                 z3="0.118437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.837218"
                                 y3="0.277957"
                                 z3="1.362008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.003018"
                                 y3="2.060196"
                                 z3="-0.421392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.507707"
                                 y3="1.33339"
                                 z3="1.143609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.722021"
                                 y3="1.037174"
                                 z3="-0.201011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.247919"
                                 y3="-0.266092"
                                 z3="-1.328148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.98699"
                                 y3="-1.172274"
                                 z3="0.11066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.039707"
                                 y3="-0.879878"
                                 z3="1.488523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.410908"
                                 y3="-2.159236"
                                 z3="-0.918954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.947019"
                                 y3="-1.74451"
                                 z3="-0.165241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.161411"
                                 y3="0.341534"
                                 z3="0.962354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.821694"
                                 y3="1.455081"
                                 z3="1.022526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 14 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0803</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,9,2,3,4,1/E:(7,8)/CRV:5.3,9.2/rA:23N2NNNCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 5.319112 0.000000 2.337119 7.099104 0.000000 2.422978 7.417328 2.362006 0.000000 2.466722 3.869180 4.795156 4.381904 0.000000 3.022961 2.485738 5.109685 5.066438 1.542534 0.000000 1.475026 5.052482 3.694492 2.863229 1.543747 2.566994 0.000000 4.402215 1.479846 6.441135 6.566544 2.570002 1.540498 3.944878 0.000000 1.312961 6.477444 1.397858 1.405152 3.700096 4.228890 2.405682 5.662712 0.000000 3.420708 4.187407 5.753835 4.992997 1.110374 2.188220 2.177843 2.841164 4.551832 0.000000 2.666489 4.166956 4.850534 4.780411 1.107801 2.178466 2.160205 2.785733 3.928227 1.787792 0.000000 2.632813 2.735851 4.392322 4.798582 2.170340 1.104379 2.758761 2.173281 3.758190 3.093067 2.539293 0.000000 3.450666 2.706097 5.437572 5.088917 2.177561 1.112868 2.825712 2.177007 4.475060 2.515401 3.093856 1.782064 0.000000 2.154215 5.975176 4.082777 2.890829 2.173883 3.514818 1.117519 4.739360 2.768610 2.440481 2.512449 3.802487 3.797871 0.000000 2.161124 5.163349 4.073789 2.834135 2.172114 2.784730 1.119826 4.238303 2.746584 2.521505 3.079346 3.063878 2.580757 1.795218 0.000000 4.984543 2.185083 7.179347 7.000142 2.751052 2.176656 4.219921 1.120205 6.250818 2.562667 3.027621 3.090374 2.563577 4.839538 4.448184 0.000000 4.488355 2.105272 6.426561 6.816597 2.832449 2.167842 4.231948 1.107677 5.778471 3.237655 2.596067 2.482755 3.085938 4.929938 4.772070 1.787096 0.000000 6.230820 1.025142 7.998607 8.393286 4.673277 3.409410 5.959843 2.120133 7.418311 4.900296 4.833501 3.667483 3.686477 6.827308 6.126747 2.564946 2.432222 0.000000 5.547481 1.025837 7.303627 7.425237 4.152802 2.710094 5.182768 2.107058 6.618298 4.375304 4.680939 3.036299 2.491495 6.141732 5.069170 2.574983 2.989531 1.697453 0.000000 2.497259 6.697453 1.015624 3.274379 4.786021 4.934800 3.968229 6.117341 2.059927 5.831953 4.697459 4.083359 5.402710 4.475861 4.480489 6.953078 5.981117 7.534129 7.003080 0.000000 3.272193 8.045558 1.014235 2.582288 5.738169 6.066897 4.532655 7.427645 2.131519 6.653945 5.823943 5.352862 6.315082 4.817525 4.797439 8.158016 7.436747 8.956567 8.201848 1.760602 0.000000 3.333930 8.327877 2.576938 1.016121 5.395121 6.028753 3.879309 7.536682 2.134225 6.003401 5.766887 5.691605 6.012263 3.852791 3.790275 7.999114 7.779060 9.311833 8.308250 3.585726 2.380968 0.000000 2.674376 7.314461 3.288944 1.014728 4.081998 4.899969 2.548324 6.388021 2.093509 4.489836 4.611800 4.854950 4.817295 2.399719 2.320347 6.670225 6.732631 8.289152 7.262782 4.123273 3.593678 1.743114 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5513673 0.5500329 0.5053335</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= 116 116 116 116 116 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 3403 NPrTT= 16884 LenC2= 3186 LenP2D= 11053.</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= 118 RedAO= T EigKep= 3.71D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 116 116 116 116 116 MxSgAt= 23 MxSgA2= 23.</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">-417.080220687979</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.098989831475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018769143496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.304767471396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205777639920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.270761870514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034005600882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.357725716381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086963845867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.361762741600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004037025220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.361849424274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086682674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.361855484637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006060363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.361856290789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000806153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.361761587539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000094703250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.361761657343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.361761671012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.361761682752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.361761684360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.361761684448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.361761684454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-417.361761684</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.158142136966e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.882819880426e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.948766861813e+02</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=25691702.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62492 IEndB=       62492 NGot=  2818572288 MDV=  2793859066</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859066 LenY=  2793844701</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=   7021 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">1.25598859e+00 7.52397016e-01 7.22741485e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012564430 -0.001906134 -0.004862928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006344243 -0.012698368 0.004364333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014902260 -0.024619344 -0.006210174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014327876 0.021132106 0.013817767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004406050 -0.003752037 0.002443717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002723925 -0.001927430 -0.005359383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002906564 -0.006474197 -0.007297247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007473744 0.006308564 -0.002139538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002296725 -0.008418729 -0.004363139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003605016 0.008618580 0.001587326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001491170 -0.000944334 -0.006686257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003184555 -0.003491342 -0.001306969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363251 0.000720437 0.009545162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005130349 0.012002110 -0.003065129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000984127 0.005078609 0.012648462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089307 0.017897527 -0.001256954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001097475 -0.000861922 -0.007450765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010522283 -0.005608562 -0.005682195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003993406 -0.003873281 0.011690197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005310576 0.003102758 -0.000267227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001087854 -0.000836106 -0.000038782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879470 0.000969045 0.001105556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003178165 -0.000417949 -0.001215832</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.024619344</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007510560</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369863380465</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369925794881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062414416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369924630641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001164240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369927045971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002415330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369927044392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369927075265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369927075670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369927075737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369927075728</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">-417.369927076</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.152802191470e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.872533424344e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.901026242308e+02</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=25690994.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62492 IEndB=       62492 NGot=  2818572288 MDV=  2793859066</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859066 LenY=  2793844701</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="118">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="118">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="118">-14.005370 -13.993874 -13.952801 -13.937308 -9.985249 -9.903366 -9.898156 -9.870084 -9.862468 -0.878372 -0.785752 -0.777320 -0.772062 -0.682707 -0.618062 -0.554306 -0.525184 -0.499787 -0.485304 -0.472953 -0.422601 -0.417805 -0.405009 -0.383763 -0.375823 -0.361669 -0.329274 -0.320219 -0.302637 -0.272937 -0.270341 -0.260731 -0.212276 -0.176290 -0.161625 -0.154392 0.037898 0.044944 0.079362 0.081829 0.106605 0.117029 0.126920 0.133550 0.138595 0.152626 0.162169 0.171705 0.186501 0.188552 0.197229 0.203495 0.217888 0.228114 0.247587 0.252019 0.262348 0.282467 0.292504 0.304131 0.324538 0.331025 0.345215 0.361973 0.375003 0.385968 0.406107 0.417989 0.420007 0.440965 0.451498 0.467697 0.475122 0.497260 0.513808 0.517387 0.529159 0.558487 0.578158 0.609089 0.664791 0.715303 0.719335 0.763217 0.776942 0.810128 0.863952 0.900191 0.909674 0.932652 0.960941 0.962721 0.974332 0.994888 1.007322 1.034337 1.074753 1.081120 1.106864 1.128848 1.156353 1.179172 1.238913 1.243399 1.323583 1.387040 1.427551 1.473578 1.507984 22.403468 22.523000 22.602007 22.663753 22.698293 31.431363 31.485958 31.499324 31.582583</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="118">22.047468 22.046947 22.050192 22.047327 15.961495 15.959244 15.960359 15.957700 15.957769 1.860090 1.988267 1.773098 1.913359 1.484556 1.562486 1.622931 1.516420 1.294888 1.400093 1.383016 1.214662 1.514054 1.206173 1.224833 1.257301 1.142274 1.267065 1.306603 1.197661 1.415843 1.239384 1.066056 1.695944 1.807154 1.690171 1.607228 1.971252 1.272797 1.188566 1.302844 1.304767 1.204647 1.194349 1.038432 1.250788 1.143456 1.201636 1.216802 1.506958 1.344708 1.506332 1.525669 1.266951 1.073084 1.462610 1.849197 1.572791 1.217567 1.505977 1.125432 1.168799 1.501951 1.408569 1.566107 1.474315 1.770008 1.672553 1.432982 2.189690 2.068109 2.731660 2.396137 2.209642 2.267501 2.566270 2.378862 2.224632 2.399357 2.621452 2.132210 2.069784 2.146837 2.274123 2.199878 2.518430 2.670126 2.913177 2.823112 3.154040 2.783702 3.269718 2.968459 3.143178 2.696834 2.968707 3.026225 2.713088 2.668298 2.636929 2.457911 2.567075 2.889054 2.765755 2.874680 3.121761 3.171084 3.483036 3.146287 3.589588 57.398906 57.413294 57.404071 57.391610 57.374342 80.072458 80.073658 80.073328 80.071581</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.152802191470D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT493.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-15T01:58:27.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">N N N N C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.096079 -0.521396 -0.656380 -0.666940 -0.389743 -0.353493 -0.463734 -0.431391 0.241340 0.175947 0.206200 0.258651 0.164513 0.203950 0.189063 0.172662 0.214486 0.256341 0.244428 0.328265 0.285997 0.295448 0.341867</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="31">-9.90337 -9.89816 -9.87008 -9.86247 -0.87837 -0.78575 -0.77732 -0.77206 -0.68271 -0.61806 -0.55431 -0.52518 -0.49979 -0.48530 -0.47295 -0.42260 -0.41780 -0.40501 -0.38376 -0.37582 -0.36167 -0.32927 -0.32022 -0.30264 -0.27294 -0.27034 -0.26073 -0.21228 -0.17629 -0.16162 -0.15439</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="82">0.03790 0.04494 0.07936 0.08183 0.10660 0.11703 0.12692 0.13355 0.13859 0.15263 0.16217 0.17170 0.18650 0.18855 0.19723 0.20349 0.21789 0.22811 0.24759 0.25202 0.26235 0.28247 0.29250 0.30413 0.32454 0.33102 0.34521 0.36197 0.37500 0.38597 0.40611 0.41799 0.42001 0.44097 0.45150 0.46770 0.47512 0.49726 0.51381 0.51739 0.52916 0.55849 0.57816 0.60909 0.66479 0.71530 0.71934 0.76322 0.77694 0.81013 0.86395 0.90019 0.90967 0.93265 0.96094 0.96272 0.97433 0.99489 1.00732 1.03434 1.07475 1.08112 1.10686 1.12885 1.15635 1.17917 1.23891 1.24340 1.32358 1.38704 1.42755 1.47358 1.50798 22.40347 22.52300 22.60201 22.66375 22.69829 31.43136 31.48596 31.49932 31.58258</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="118">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-14.00537 -13.99387 -13.95280 -13.93731 -9.98525 -9.90337 -9.89816 -9.87008 -9.86247 -0.87837 -0.78575 -0.77732 -0.77206 -0.68271 -0.61806 -0.55431 -0.52518 -0.49979 -0.48530 -0.47295 -0.42260 -0.41780 -0.40501 -0.38376 -0.37582 -0.36167 -0.32927 -0.32022 -0.30264 -0.27294 -0.27034 -0.26073 -0.21228 -0.17629 -0.16162 -0.15439 0.03790 0.04494 0.07936 0.08183 0.10660 0.11703 0.12692 0.13355 0.13859 0.15263 0.16217 0.17170 0.18650 0.18855 0.19723 0.20349 0.21789 0.22811 0.24759 0.25202 0.26235 0.28247 0.29250 0.30413 0.32454 0.33102 0.34521 0.36197 0.37500 0.38597 0.40611 0.41799 0.42001 0.44097 0.45150 0.46770 0.47512 0.49726 0.51381 0.51739 0.52916 0.55849 0.57816 0.60909 0.66479 0.71530 0.71934 0.76322 0.77694 0.81013 0.86395 0.90019 0.90967 0.93265 0.96094 0.96272 0.97433 0.99489 1.00732 1.03434 1.07475 1.08112 1.10686 1.12885 1.15635 1.17917 1.23891 1.24340 1.32358 1.38704 1.42755 1.47358 1.50798 22.40347 22.52300 22.60201 22.66375 22.69829 31.43136 31.48596 31.49932 31.58258</array>
                        <matrix cols="118"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="118">-0.00001 -0.00004 0.00001 0.59304 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.05115 0.00287 -0.03101 -0.08983 0.02868 0.01186 0.02325 0.02588 -0.00048 -0.02819 -0.03228 -0.00157 -0.00153 0.00784 -0.01027 -0.00579 -0.01082 -0.00202 0.00911 0.01502 0.00680 0.00022 0.00950 -0.00002 0.05291 -0.00121 -0.00162 -0.00037 -0.01384 -0.00927 0.01866 0.00047 -0.01086 0.01343 -0.00293 -0.00295 -0.03818 -0.02319 0.02393 -0.00133 0.00477 0.01344 -0.00660 -0.01757 -0.02589 -0.00307 0.00092 0.01008 -0.02436 -0.01391 -0.02252 -0.01110 -0.02130 0.00041 0.00039 0.00500 0.01095 0.01002 0.00664 0.03725 0.01429 -0.00020 0.01021 0.02117 0.00681 -0.00195 0.00817 -0.01048 -0.01860 -0.01235 0.01875 0.01961 -0.00629 0.00519 0.00877 0.00831 -0.00535 0.00590 0.00958 -0.00788 -0.00120 0.00391 0.00596 0.01039 0.00603 0.00215 0.00699 0.02128 -0.03081 0.01350 0.00470 0.00261 -0.04600 -0.01085 -0.01099 -0.02091 -0.04486 0.04000 -0.06084 0.10670 -0.01765 -0.00207 -0.00426 0.00160 0.00029 -0.28530 -0.02847 -0.28758 -1.71391 0.00001 0.00000 0.00001 0.44320 0.00003 0.00004 0.00000 0.00001 0.00001 -0.06519 0.00375 -0.03977 -0.11524 0.03695 0.01535 0.03014 0.03363 -0.00056 -0.03652 -0.04195 -0.00214 -0.00202 0.00999 -0.01319 -0.00751 -0.01399 -0.00258 0.01171 0.01944 0.00885 0.00023 0.01231 -0.00003 0.06882 -0.00157 -0.00212 -0.00053 -0.01889 -0.01203 0.02446 0.00151 -0.01390 0.01839 -0.00342 -0.00415 -0.04873 -0.02970 0.03037 -0.00194 0.00622 0.01775 -0.00844 -0.02350 -0.03327 -0.00373 0.00095 0.01292 -0.03051 -0.01908 -0.02803 -0.01497 -0.02704 0.00078 0.00129 0.00718 0.01453 0.01412 0.00910 0.05285 0.02014 -0.00103 0.01378 0.02836 0.00913 -0.00399 0.01154 -0.01455 -0.02596 -0.01755 0.02588 0.02579 -0.00786 0.00872 0.01204 0.00761 -0.00671 0.00795 0.01297 -0.01101 -0.00414 0.00514 0.00737 0.01632 0.00938 0.00405 0.01010 0.03431 -0.04749 0.02216 0.00717 0.00470 -0.07599 -0.01545 -0.01839 -0.03430 -0.07364 0.06731 -0.10217 0.18052 0.01150 0.00127 0.00272 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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="118">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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="118">1.15964 0.83054 0.86904 0.71511 0.94938 0.98990 1.01499 0.08752 0.17119 0.32865 1.15932 0.83119 0.83340 0.76834 1.00087 1.13255 0.93701 0.26939 0.47084 0.16764 1.15904 0.83144 0.81528 0.72510 0.99568 0.99800 1.16668 0.20570 0.27505 0.48318 1.15905 0.83146 0.81593 0.71760 0.98756 1.01746 1.15183 0.22137 0.28952 0.47671 1.17432 0.81417 0.72623 0.61906 0.85581 0.88878 0.90575 0.06365 0.15085 0.18244 1.17430 0.81425 0.72728 0.59593 0.86228 0.91317 0.88265 0.06292 0.17110 0.14593 1.17435 0.81426 0.73011 0.65333 0.88329 0.83339 0.90913 0.11839 0.12091 0.20924 1.17437 0.81431 0.73165 0.61420 0.85970 0.85819 0.89398 0.11549 0.13793 0.18029 1.17447 0.81459 0.78544 0.16522 0.88829 0.81946 0.81090 0.08831 0.04648 0.16321 0.51415 0.31182 0.51189 0.28746 0.50901 0.23445 0.51359 0.32707 0.51366 0.28635 0.51209 0.30910 0.51488 0.32013 0.51635 0.27661 0.50467 0.22921 0.50343 0.24196 0.48803 0.18330 0.49683 0.20976 0.49581 0.20667 0.49394 0.16389</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">N N N N C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.115964 -0.570537 -0.655143 -0.668505 -0.381052 -0.349816 -0.446387 -0.380111 0.243621 0.174024 0.200648 0.256536 0.159343 0.199994 0.178809 0.164991 0.207041 0.266128 0.254607 0.328673 0.293413 0.297516 0.342173</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.14897046e+00 5.10608057e-01 6.43605000e-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">2.9204 1.2978 1.6359</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5901</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-32.7832 -54.7138 -56.0502</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9764 2.8503 3.3798</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.0659 -6.8647 -8.2012 -4.9764 2.8503 3.3798</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">51.3956 -6.6023 0.6239 31.9198 -15.8046 22.8012 -4.6124 -2.5676 -4.7775 8.1915</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1668.8908 -353.9561 -146.9067 -32.5143 55.2332 -42.7868 16.9750 -5.0045 -3.7307 -430.1724 -389.4483 -81.1521 20.8025 -1.3953 13.3900</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">-417.3699271</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.847E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.177E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.201104,-5.1037451,-6.0973589,-3.6998533,2.1190988,2.5127837</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H14N4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1489705 0.5106081 0.643605</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="1.1309923"
                        y3="-0.08930992"
                        z3="-0.35902086">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000120395 -0.000121028 -0.000058135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000077353 0.000099743 -0.000041064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000132223 0.000074370 -0.000006238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024714 0.000047363 -0.000036287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000057145 -0.000089531 -0.000015833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000058883 -0.000020128 -0.000019377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000080122 0.000168194 0.000164054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000081726 -0.000123813 0.000066679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000110619 0.000045693 -0.000085980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006884 0.000025613 0.000021333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000033844 0.000005934 -0.000032801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001149 0.000007906 0.000013248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011637 -0.000002166 0.000005190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014403 -0.000045825 -0.000042994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005174 0.000005945 0.000004880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000039 0.000076547 0.000007638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000026422 0.000019175 -0.000016066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002065 -0.000062029 -0.000016612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000048975 -0.000004547 0.000001672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000112081 -0.000091130 0.000006577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000015502 -0.000055592 -0.000033644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002741 0.000011754 0.000075153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000071169 0.000027551 0.000038609</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.04022529"
                        y3="-1.01721013"
                        z3="0.4719198"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.98848082"
                        y3="-1.50721123"
                        z3="-0.39668462"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.20204931"
                        y3="0.56631215"
                        z3="0.71415353"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.98396094"
                        y3="1.17835494"
                        z3="-0.42768728"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.82149534"
                        y3="0.08451852"
                        z3="0.26619349"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.488929"
                        y3="1.17895058"
                        z3="0.0346429"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.26881598"
                        y3="0.01425748"
                        z3="-0.25674041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.37965119"
                        y3="-0.30759713"
                        z3="-0.01686962"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.42747186"
                        y3="2.17786162"
                        z3="-0.23477386"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.99850373"
                        y3="1.01516039"
                        z3="-1.5233052"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.33013158"
                        y3="-0.89342948"
                        z3="0.1184374"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.83721754"
                        y3="0.27795716"
                        z3="1.36200835"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.0030175"
                        y3="2.06019603"
                        z3="-0.42139157"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.50770659"
                        y3="1.33338993"
                        z3="1.14360923"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.72202083"
                        y3="1.03717435"
                        z3="-0.20101149"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.24791935"
                        y3="-0.26609239"
                        z3="-1.32814824"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.98698998"
                        y3="-1.17227417"
                        z3="0.11066035"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.03970658"
                        y3="-0.87987755"
                        z3="1.48852252"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.410908"
                        y3="-2.15923623"
                        z3="-0.91895377"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.9470191"
                        y3="-1.74450963"
                        z3="-0.16524059"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.16141071"
                        y3="0.34153386"
                        z3="0.96235356"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.82169448"
                        y3="1.45508085"
                        z3="1.02252637"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0803</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,9,2,3,4,1/E:(7,8)/CRV:5.3,9.2/rA:23N2NNNCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000000199</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H14N4)]</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="1.13099"
                        y3="-0.08931"
                        z3="-0.35902"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-4.04023"
                        y3="-1.01721"
                        z3="0.47192"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.98848"
                        y3="-1.50721"
                        z3="-0.39669"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.20205"
                        y3="0.56631"
                        z3="0.71415"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.98396"
                        y3="1.17836"
                        z3="-0.42769"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8215"
                        y3="0.08452"
                        z3="0.26619"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.48893"
                        y3="1.17895"
                        z3="0.03464"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.26882"
                        y3="0.01426"
                        z3="-0.25674"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.37965"
                        y3="-0.3076"
                        z3="-0.01687"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.42747"
                        y3="2.17786"
                        z3="-0.23477"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9985"
                        y3="1.01516"
                        z3="-1.52331"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.33013"
                        y3="-0.89343"
                        z3="0.11844"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.83722"
                        y3="0.27796"
                        z3="1.36201"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.00302"
                        y3="2.0602"
                        z3="-0.42139"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.50771"
                        y3="1.33339"
                        z3="1.14361"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.72202"
                        y3="1.03717"
                        z3="-0.20101"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.24792"
                        y3="-0.26609"
                        z3="-1.32815"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.98699"
                        y3="-1.17227"
                        z3="0.11066"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.03971"
                        y3="-0.87988"
                        z3="1.48852"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.41091"
                        y3="-2.15924"
                        z3="-0.91895"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.94702"
                        y3="-1.74451"
                        z3="-0.16524"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.16141"
                        y3="0.34153"
                        z3="0.96235"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.82169"
                        y3="1.45508"
                        z3="1.02253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <formula concise="C 5 H 14 N 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0803</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/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,9,2,3,4,1/E:(7,8)/CRV:5.3,9.2/rA:23N2NNNCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;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-4319.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=000000199-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000000199</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000193 0.000066 0.035041 0.009130</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.499362e-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">449.7806620424</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="1.130992"
                                 y3="-0.08931"
                                 z3="-0.359021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.040225"
                                 y3="-1.01721"
                                 z3="0.47192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.988481"
                                 y3="-1.507211"
                                 z3="-0.396685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.202049"
                                 y3="0.566312"
                                 z3="0.714154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.983961"
                                 y3="1.178355"
                                 z3="-0.427687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.821495"
                                 y3="0.084519"
                                 z3="0.266193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.488929"
                                 y3="1.178951"
                                 z3="0.034643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.268816"
                                 y3="0.014257"
                                 z3="-0.25674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.379651"
                                 y3="-0.307597"
                                 z3="-0.01687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.427472"
                                 y3="2.177862"
                                 z3="-0.234774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.998504"
                                 y3="1.01516"
                                 z3="-1.523305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.330132"
                                 y3="-0.893429"
                                 z3="0.118437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.837218"
                                 y3="0.277957"
                                 z3="1.362008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.003018"
                                 y3="2.060196"
                                 z3="-0.421392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.507707"
                                 y3="1.33339"
                                 z3="1.143609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.722021"
                                 y3="1.037174"
                                 z3="-0.201011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.247919"
                                 y3="-0.266092"
                                 z3="-1.328148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.98699"
                                 y3="-1.172274"
                                 z3="0.11066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.039707"
                                 y3="-0.879878"
                                 z3="1.488523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.410908"
                                 y3="-2.159236"
                                 z3="-0.918954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.947019"
                                 y3="-1.74451"
                                 z3="-0.165241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.161411"
                                 y3="0.341534"
                                 z3="0.962354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.821694"
                                 y3="1.455081"
                                 z3="1.022526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 14 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0803</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,9,2,3,4,1/E:(7,8)/CRV:5.3,9.2/rA:23N2NNNCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 5.319111 0.000000 2.337119 7.099104 0.000000 2.422978 7.417328 2.362006 0.000000 2.466722 3.869179 4.795156 4.381903 0.000000 3.022960 2.485738 5.109685 5.066437 1.542534 0.000000 1.475026 5.052482 3.694492 2.863229 1.543747 2.566994 0.000000 4.402215 1.479845 6.441135 6.566544 2.570002 1.540498 3.944878 0.000000 1.312961 6.477443 1.397858 1.405152 3.700096 4.228890 2.405682 5.662712 0.000000 3.420708 4.187407 5.753835 4.992997 1.110375 2.188220 2.177843 2.841165 4.551832 0.000000 2.666489 4.166955 4.850534 4.780411 1.107801 2.178465 2.160205 2.785733 3.928227 1.787792 0.000000 2.632813 2.735850 4.392323 4.798582 2.170340 1.104378 2.758761 2.173280 3.758191 3.093067 2.539292 0.000000 3.450666 2.706096 5.437573 5.088917 2.177561 1.112868 2.825712 2.177006 4.475060 2.515401 3.093855 1.782063 0.000000 2.154215 5.975176 4.082777 2.890829 2.173883 3.514818 1.117519 4.739361 2.768610 2.440482 2.512450 3.802487 3.797872 0.000000 2.161124 5.163349 4.073789 2.834135 2.172114 2.784730 1.119826 4.238303 2.746584 2.521506 3.079346 3.063879 2.580758 1.795218 0.000000 4.984543 2.185082 7.179347 7.000142 2.751052 2.176656 4.219921 1.120205 6.250817 2.562667 3.027621 3.090373 2.563576 4.839539 4.448185 0.000000 4.488354 2.105272 6.426561 6.816596 2.832448 2.167841 4.231948 1.107677 5.778470 3.237654 2.596066 2.482754 3.085937 4.929938 4.772070 1.787096 0.000000 6.230820 1.025143 7.998607 8.393286 4.673277 3.409410 5.959843 2.120132 7.418310 4.900296 4.833501 3.667482 3.686476 6.827308 6.126747 2.564946 2.432222 0.000000 5.547481 1.025837 7.303628 7.425237 4.152802 2.710095 5.182768 2.107058 6.618298 4.375305 4.680939 3.036300 2.491495 6.141733 5.069171 2.574983 2.989531 1.697453 0.000000 2.497259 6.697453 1.015624 3.274379 4.786021 4.934799 3.968229 6.117341 2.059927 5.831954 4.697459 4.083360 5.402710 4.475861 4.480488 6.953078 5.981117 7.534129 7.003080 0.000000 3.272193 8.045558 1.014235 2.582289 5.738169 6.066897 4.532655 7.427645 2.131519 6.653945 5.823943 5.352862 6.315082 4.817525 4.797439 8.158016 7.436747 8.956567 8.201848 1.760602 0.000000 3.333931 8.327878 2.576938 1.016122 5.395122 6.028753 3.879309 7.536682 2.134226 6.003401 5.766888 5.691606 6.012264 3.852791 3.790275 7.999115 7.779060 9.311833 8.308251 3.585726 2.380969 0.000000 2.674376 7.314460 3.288944 1.014728 4.081998 4.899968 2.548324 6.388021 2.093509 4.489836 4.611800 4.854950 4.817295 2.399718 2.320346 6.670225 6.732630 8.289152 7.262783 4.123273 3.593679 1.743115 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H14N4</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="-1.174476"
                                 y3="0.12637"
                                 z3="-0.375254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.99868"
                                 y3="1.011523"
                                 z3="0.489565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.034362"
                                 y3="1.540508"
                                 z3="-0.319001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.239988"
                                 y3="-0.597158"
                                 z3="0.664451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.942189"
                                 y3="-1.130865"
                                 z3="-0.529545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.780868"
                                 y3="-0.079736"
                                 z3="0.226203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.528756"
                                 y3="-1.162309"
                                 z3="-0.062118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.22588"
                                 y3="0.024885"
                                 z3="-0.297371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.422042"
                                 y3="0.32113"
                                 z3="-0.015375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.388093"
                                 y3="-2.139439"
                                 z3="-0.399622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.951899"
                                 y3="-0.901278"
                                 z3="-1.613251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.287335"
                                 y3="0.904483"
                                 z3="0.140236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.801473"
                                 y3="-0.339466"
                                 z3="1.308141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.043339"
                                 y3="-2.015118"
                                 z3="-0.568842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.542659"
                                 y3="-1.383976"
                                 z3="1.035461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.680943"
                                 y3="-0.99869"
                                 z3="-0.305841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.200065"
                                 y3="0.36987"
                                 z3="-1.349638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.94368"
                                 y3="1.190028"
                                 z3="0.134562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.002624"
                                 y3="0.812585"
                                 z3="1.49592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.460014"
                                 y3="2.224168"
                                 z3="-0.802967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.992303"
                                 y3="1.761516"
                                 z3="-0.069646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.198663"
                                 y3="-0.389668"
                                 z3="0.929773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.856934"
                                 y3="-1.502341"
                                 z3="0.916614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 14 N 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0803</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,8,7,9,2,3,4,1/E:(7,8)/CRV:5.3,9.2/rA:23N2NNNCCCCC3HHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s1s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5513671 0.5500329 0.5053336</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= 3403 NPrTT= 16884 LenC2= 3186 LenP2D= 11053.</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= 118 RedAO= T EigKep= 3.71D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 116 116 116 116 116 MxSgAt= 23 MxSgA2= 23.</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">-417.100489065205</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.109813952202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009324886997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.308066704751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198252752549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.262850531000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045216173751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.362940278651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100089747650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369822228159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006881949508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369988262811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166034653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.370000091797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011828986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.370001604828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001513030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369915767890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000085836937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369915830551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369915844087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369915855303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369915860577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369915860667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-417.369915860678</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">-417.369915861</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.152802930481e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.872533609499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.901027385479e+02</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=25690722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62220 IEndB=       62220 NGot=  2818572288 MDV=  2793859338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859338 LenY=  2793844973</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=   7021 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 2818571936 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=25687087.</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= 7021 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 1.15D+02 6.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 4.17D+01 2.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 9.50D-02 3.49D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 1.70D-05 3.71D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 3.79D-10 2.16D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 2.65D-14 1.58D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 308 with 72 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 85.33 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">110.979 -4.709 79.911 -6.004 -2.685 65.100</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">158.112 -10.567 126.921 -15.338 -7.406 106.112</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">PT401.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-15T01:59:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-14.00537 -13.99387 -13.95280 -13.93730 -9.98524 -9.90337 -9.89816 -9.87008 -9.86247 -0.87837 -0.78575 -0.77732 -0.77206 -0.68271 -0.61806 -0.55431 -0.52518 -0.49979 -0.48530 -0.47295 -0.42260 -0.41780 -0.40501 -0.38376 -0.37582 -0.36167 -0.32927 -0.32022 -0.30264 -0.27294 -0.27034 -0.26073 -0.21227 -0.17629 -0.16162 -0.15439</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="82">0.03790 0.04495 0.07936 0.08183 0.10661 0.11703 0.12692 0.13355 0.13860 0.15263 0.16217 0.17171 0.18650 0.18855 0.19723 0.20350 0.21789 0.22812 0.24759 0.25202 0.26235 0.28248 0.29253 0.30414 0.32454 0.33104 0.34522 0.36198 0.37503 0.38598 0.40610 0.41800 0.42001 0.44097 0.45150 0.46770 0.47512 0.49726 0.51381 0.51739 0.52916 0.55848 0.57815 0.60909 0.66479 0.71532 0.71934 0.76323 0.77695 0.81013 0.86396 0.90020 0.90968 0.93266 0.96094 0.96272 0.97433 0.99489 1.00732 1.03434 1.07475 1.08112 1.10686 1.12885 1.15635 1.17918 1.23892 1.24340 1.32360 1.38704 1.42757 1.47358 1.50799 22.40347 22.52300 22.60200 22.66375 22.69829 31.43137 31.48596 31.49933 31.58259</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">N N N N C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.115980 -0.570532 -0.655178 -0.668552 -0.381087 -0.349792 -0.446420 -0.380087 0.243741 0.174035 0.200647 0.256527 0.159334 0.200007 0.178820 0.164983 0.207034 0.266123 0.254601 0.328670 0.293415 0.297515 0.342174</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">N N N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.115980 -0.049807 -0.033092 -0.028862 -0.006406 0.066069 -0.067594 -0.008069 0.243741</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.14542223e+00 -5.50951788e-01 6.15992961e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.10979397e+02 -4.70853797e+00 7.99113258e+01 -6.00432385e+00 -2.68488850e+00 6.51002451e+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">-280.5448 -12.3036 -5.5045 -0.0003 0.0004 0.0005 9.0312 28.9960 55.6086</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">-280.5444 28.7169 55.5961 69.9806 130.3076 161.9124 185.1316 233.0500 238.2623 278.6235 328.9162 355.8700 419.0047 436.6718 488.6607 490.3000 568.6563 601.1317 677.2681 753.8382 815.8403 874.8348 898.6141 953.3923 978.5022 999.5696 1032.8337 1066.6443 1091.6358 1113.2145 1138.9799 1184.7291 1209.2920 1231.3931 1279.9559 1283.9588 1300.9703 1348.1249 1361.8215 1386.1190 1419.8730 1453.9883 1457.1288 1474.7872 1494.0735 1592.9391 1623.1424 1634.5560 1670.5742 2848.4185 2849.6269 2895.3642 2946.7198 2971.1767 3006.5246 3029.7701 3066.9876 3444.2346 3563.8374 3572.6690 3573.2006 3708.1493 3728.8716</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">1.1867 4.0405 3.8771 1.6952 2.5380 2.5187 3.2637 2.1080 1.1981 2.2246 1.2184 1.3313 2.9386 2.6573 2.1284 1.1694 3.0946 1.2734 8.0790 1.1862 1.6523 2.0256 1.7341 2.4518 1.8432 1.6071 1.9392 2.1908 2.2735 2.4947 1.3942 2.3347 1.2434 1.3992 1.1083 1.1484 1.2905 1.4387 1.4555 1.4919 4.0947 1.0836 1.0902 1.0787 1.0911 1.2576 1.3339 1.0943 3.3098 1.0571 1.0718 1.0985 1.0687 1.0617 1.0863 1.0967 1.0963 1.0445 1.0452 1.0970 1.0451 1.1033 1.1053</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0550 0.0020 0.0071 0.0049 0.0254 0.0389 0.0659 0.0675 0.0401 0.1018 0.0777 0.0993 0.3040 0.2985 0.2994 0.1656 0.5896 0.2711 2.1834 0.3972 0.6480 0.9134 0.8250 1.3130 1.0398 0.9461 1.2188 1.4686 1.5963 1.8215 1.0656 1.9308 1.0713 1.2501 1.0698 1.1154 1.2869 1.5406 1.5904 1.6889 4.8638 1.3497 1.3638 1.3823 1.4350 1.8801 2.0705 1.7226 5.4422 5.0533 5.1280 5.4255 5.4677 5.5220 5.7854 5.9312 6.0757 7.3005 7.8217 8.2494 7.8618 8.9380 9.0550</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">29.4150 9.6065 1.3414 5.8196 1.1325 4.6854 2.6193 12.8014 52.6023 3.6334 523.8689 4.8703 15.7037 1.3637 21.8836 57.8705 10.8950 223.4677 15.7918 3.1351 2.7672 2.8134 6.8118 6.9030 14.5312 2.0960 1.0437 1.8186 3.8562 19.6711 1.3701 7.9957 9.6110 2.0322 10.2064 0.2102 3.4421 54.6669 14.5324 22.5238 125.8892 7.2845 27.4297 4.7551 5.0720 145.1153 103.3105 41.5218 626.6177 96.3699 125.0393 70.7863 33.5535 76.4911 45.2986 39.1224 51.2912 3.7386 24.4553 0.5277 29.8747 21.0253 29.3214</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">-0.02 -0.02 -0.05 0.00 0.00 0.00 0.03 0.04 0.08 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.02 0.04 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.26 -0.31 -0.72 0.17 0.20 0.46 -0.04 -0.05 -0.11 -0.04 -0.08 -0.20 -0.09 0.02 0.13 0.01 -0.02 -0.05 0.14 0.12 0.28 0.01 -0.01 -0.10 -0.05 -0.01 -0.04 -0.01 -0.06 -0.16 -0.02 0.02 0.06 0.04 0.00 0.00 0.03 -0.01 -0.10 0.05 0.01 -0.10 -0.06 -0.02 -0.06 -0.12 -0.02 -0.04 0.03 -0.06 -0.18 -0.04 -0.06 -0.16 0.00 0.02 0.08 0.05 0.03 0.07 -0.07 0.04 0.20 -0.15 0.00 0.13 -0.05 -0.09 -0.23 0.08 0.06 0.15 0.20 0.19 0.46 0.16 0.14 0.33 0.07 -0.06 0.02 -0.20 0.19 -0.07 0.21 0.10 0.09 -0.02 0.04 -0.08 0.00 -0.15 0.03 -0.05 -0.11 0.04 -0.02 -0.12 -0.04 -0.07 0.03 0.01 0.08 0.02 0.01 0.00 -0.15 0.07 0.06 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