<?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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.3976"
                        y3="-2.0663"
                        z3="-0.0613"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.3074"
                        y3="-3.9663"
                        z3="0.0681"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.1327"
                        y3="1.1406"
                        z3="0.0074"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.5647"
                        y3="-0.2612"
                        z3="-0.1237"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.7053"
                        y3="3.3281"
                        z3="-0.0037"/>
                  <atom elementType="N"
                        id="a6"
                        x3="6.2236"
                        y3="-0.7534"
                        z3="-0.1877"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.7754"
                        y3="1.2802"
                        z3="-0.0301"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.1787"
                        y3="0.2805"
                        z3="-0.0566"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7150"
                        y3="-0.1408"
                        z3="0.0234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5166"
                        y3="2.6325"
                        z3="-0.0370"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5114"
                        y3="0.6767"
                        z3="-0.0932"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8457"
                        y3="-1.2625"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.6546"
                        y3="2.4069"
                        z3="0.0224"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3473"
                        y3="-1.0976"
                        z3="-0.0421"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.8262"
                        y3="3.0413"
                        z3="-0.0741"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.8260"
                        y3="2.0447"
                        z3="-0.1019"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9426"
                        y3="0.1195"
                        z3="-0.1631"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.0982"
                        y3="-0.3073"
                        z3="0.0619"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3888"
                        y3="-2.5484"
                        z3="0.0145"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.8325"
                        y3="-1.1147"
                        z3="-0.1582"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.0906"
                        y3="2.7501"
                        z3="0.0624"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.6231"
                        y3="-1.6004"
                        z3="0.0767"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.7756"
                        y3="-2.7121"
                        z3="0.0532"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.0859"
                        y3="-1.9448"
                        z3="-0.2293"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.5871"
                        y3="0.0748"
                        z3="0.9727"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.0953"
                        y3="4.0924"
                        z3="-0.0820"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8527"
                        y3="2.4007"
                        z3="-0.1327"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.3163"
                        y3="-1.2439"
                        z3="-0.1212"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.1520"
                        y3="0.7119"
                        z3="-1.0626"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.1416"
                        y3="0.7356"
                        z3="0.7191"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.8227"
                        y3="0.4886"
                        z3="0.0820"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.7444"
                        y3="-3.4234"
                        z3="-0.0032"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.5977"
                        y3="-1.7365"
                        z3="0.7171"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.5860"
                        y3="-1.7210"
                        z3="-1.0402"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.5672"
                        y3="2.3905"
                        z3="0.9788"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.2075"
                        y3="3.8404"
                        z3="0.0660"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.6173"
                        y3="2.3911"
                        z3="-0.8262"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.7010"
                        y3="-1.7399"
                        z3="0.1067"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.1385"
                        y3="-1.6554"
                        z3="-0.3228"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.9726"
                        y3="-2.5653"
                        z3="0.6669"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.8502"
                        y3="-2.5569"
                        z3="-1.1070"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.1800"
                        y3="1.0873"
                        z3="0.8933"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.2690"
                        y3="-0.3740"
                        z3="1.9207"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.6746"
                        y3="0.2122"
                        z3="1.0168"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.5844"
                        y3="-4.6166"
                        z3="0.0481"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 20 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2288999999998</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/C19H20N4O2/c1-11-21-15-6-5-14(20-8-9-22(2)3)17-18(15)23(11)16-7-4-12(24)10-13(16)19(17)25/h4-7,10,20,24H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,24,25,22,16,15,18,17,20,19,13,23,12,11,10,9,8,7,14,4,5,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:45O1ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s5s7;s4s8;s9;s3s5;s1s8s12;s10;s11s15;s4;s9;s12;s6s17;s13;s18;s2s19s22;s6;s6;s15;s16;s4;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s24;s24;s24;s25;s25;s25;s2;/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-13486.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=000154479.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 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">000154479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 15 15 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">14 23 45 7 9 13 11 17 28 10 13 20 24 25 8 10 11 14 12 18 15 16 14 19 21 16 26 27 20 29 30 22 31 23 32 33 34 35 36 37 23 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.2221 1.3624 0.9726 1.365 1.4076 1.3697 1.4107 1.4301 1.0136 1.3777 1.323 1.4376 1.4713 1.4712 1.3822 1.3769 1.3908 1.4751 1.4193 1.3937 1.4041 1.4037 1.508 1.396 1.477 1.4119 1.085 1.0871 1.5216 1.0972 1.0943 1.3957 1.0765 1.397 1.0868 1.0991 1.0983 1.0937 1.0966 1.0936 1.3981 1.0873 1.0957 1.0959 1.0957 1.0942 1.096 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">23 7 7 9 11 11 17 10 20 20 24 3 3 8 7 7 11 3 3 12 5 5 7 4 4 8 9 9 14 3 3 5 1 1 8 10 10 16 11 11 15 4 4 4 20 20 29 9 9 22 12 12 23 6 6 6 17 17 33 13 13 13 35 35 36 18 18 23 2 2 19 6 6 6 39 39 40 6 6 6 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">45 9 13 13 17 28 28 13 24 25 25 8 10 10 11 14 14 12 18 18 7 15 15 8 16 16 14 19 19 5 21 21 8 12 12 16 26 26 15 27 27 20 29 30 29 30 30 22 31 31 23 32 32 17 33 34 33 34 34 35 36 37 36 37 37 23 38 38 19 22 22 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">108.973 120.3164 106.537 133.1465 122.8899 117.4869 119.6226 105.5461 111.3586 111.3693 109.471 127.804 106.708 125.4881 117.1232 115.4276 127.4492 117.7678 121.3076 120.9246 109.4875 132.7484 117.7641 121.7779 118.7153 119.5068 121.508 119.3094 119.1826 111.7214 125.8435 122.4351 121.5333 121.2905 117.1761 118.1767 121.2924 120.5309 121.9411 122.0715 115.9872 110.3343 110.4996 107.6313 109.2058 110.3483 108.7978 118.9625 125.4611 115.5764 119.6343 120.7148 119.6508 111.2247 111.4242 109.843 109.6652 108.2957 106.2182 111.713 109.559 111.7144 106.1231 111.2854 106.1249 120.5681 119.4726 119.9592 119.7153 119.6837 120.601 110.5838 112.0099 110.4222 108.5818 106.61 108.4528 111.8235 112.3323 110.312 109.4931 104.824 107.7112</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">45 45 9 9 13 13 7 7 13 13 7 7 9 9 17 17 28 28 11 11 11 28 28 28 13 13 10 10 24 24 24 25 25 25 20 20 20 25 25 25 20 20 20 24 24 24 3 3 10 10 3 3 8 8 7 7 14 14 7 7 11 11 3 3 18 18 3 3 12 12 5 5 7 7 4 4 8 8 9 9 19 19 9 9 14 14 3 3 3 5 5 5 10 10 26 26 4 4 4 29 29 29 30 30 30 9 9 31 31 12 12 32 32 18 18 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">23 23 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 17 17 17 17 17 17 10 10 13 13 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 21 21 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">19 22 8 10 8 10 12 18 12 18 5 21 5 21 8 16 8 16 20 29 30 20 29 30 7 15 3 21 17 33 34 17 33 34 39 40 41 39 40 41 42 43 44 42 43 44 11 14 11 14 5 15 5 15 4 16 4 16 1 12 1 12 14 19 14 19 22 31 22 31 16 26 16 26 15 27 15 27 1 8 1 8 23 32 23 32 35 36 37 35 36 37 11 27 11 27 6 33 34 6 33 34 6 33 34 23 38 23 38 2 22 2 22 2 19 2 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">0.0087 -179.9956 0.0032 -179.9933 179.982 -0.0145 0.0002 179.9862 -179.972 0.0141 0.0109 -179.9948 179.9859 -0.0198 179.9274 0.0048 0.2025 -179.7202 178.7633 -60.3662 58.3059 -1.5174 119.3531 -121.9748 -0.0067 -179.9935 -0.0026 -179.9972 -178.0652 59.2376 -58.186 59.4314 -63.2658 179.3106 176.0079 -62.7299 58.2549 -60.4024 60.8598 -178.1553 -72.3975 51.1825 171.3645 164.0191 -72.401 47.781 -179.9913 -0.0058 0.0045 179.99 0.0134 -179.9976 -179.9832 0.0058 -179.9387 -0.0167 0.0778 179.9998 -179.9175 0.0051 0.0662 179.9888 -0.0003 179.9867 -179.9864 0.0006 -179.9812 0.0142 0.0044 179.9998 179.9822 -0.0546 -0.0036 179.9595 179.9437 0.0862 0.0193 -179.8383 179.9204 -0.0024 -0.0666 -179.9894 -0.0053 -179.9901 179.982 -0.0028 62.7022 -179.9952 -62.6896 -117.3041 -0.0015 117.3041 -0.0087 179.857 -179.9721 -0.1064 -179.581 -55.8764 59.6257 58.7788 -177.5166 -62.0145 -60.7674 62.9372 178.4394 -0.0047 -179.9998 179.9995 0.0044 -179.9992 0.0051 -0.0143 179.99 -179.9958 0.0 -0.0007 179.9951</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">258</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 18145 NPrTT= 93250 LenC2= 14741 LenP2D= 45917.</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= 290 RedAO= T EigKep= 2.55D-04 NBF= 290</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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 15 out of a maximum of 258</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="129">0.00094 0.00229 0.00443 0.00762 0.00862 0.01072 0.01228 0.01375 0.01566 0.01660 0.01787 0.01844 0.01867 0.01903 0.01964 0.01972 0.01985 0.02007 0.02074 0.02111 0.02122 0.02132 0.02135 0.02139 0.02151 0.02160 0.02190 0.02229 0.02309 0.02515 0.03438 0.04615 0.05004 0.05491 0.05735 0.05789 0.07000 0.07035 0.07187 0.07421 0.07477 0.07753 0.09247 0.09402 0.12800 0.12892 0.15140 0.15844 0.15979 0.15996 0.16000 0.16000 0.16000 0.16001 0.16002 0.16015 0.16018 0.16071 0.16090 0.16272 0.16383 0.16469 0.17827 0.18924 0.21975 0.22304 0.22447 0.22559 0.23316 0.23774 0.24048 0.24562 0.24789 0.24935 0.24982 0.25016 0.25093 0.25496 0.26091 0.27086 0.30424 0.30861 0.31951 0.33695 0.33932 0.33970 0.34029 0.34052 0.34090 0.34130 0.34170 0.34182 0.34348 0.34359 0.34397 0.34523 0.35023 0.35127 0.35148 0.35189 0.35392 0.35722 0.36247 0.36589 0.37072 0.39030 0.39999 0.40658 0.41361 0.42353 0.42600 0.42866 0.44021 0.44154 0.44419 0.45204 0.45449 0.45665 0.46347 0.46883 0.47702 0.48311 0.50157 0.51643 0.52522 0.53142 0.54591 0.58903 0.84738</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.41877210D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169619 0.00000425 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000148 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="248">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
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                     </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">0.000057 0.000009 0.009191 0.001696</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">-1.602754e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 15 15 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">14 23 45 7 9 13 11 17 28 10 13 20 24 25 8 10 11 14 12 18 15 16 14 19 21 16 26 27 20 29 30 22 31 23 32 33 34 35 36 37 23 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.2969 1.4037 0.9894 1.3941 1.4221 1.4442 1.3736 1.4654 1.0387 1.417 1.3426 1.4786 1.478 1.4782 1.4047 1.4119 1.4474 1.4495 1.4394 1.42 1.4164 1.442 1.4975 1.417 1.4967 1.4103 1.0947 1.0935 1.543 1.1083 1.1098 1.4024 1.0903 1.4043 1.0977 1.1215 1.1063 1.1062 1.1005 1.1062 1.4183 1.0938 1.1048 1.1195 1.1042 1.1033 1.12 1.1043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">23 7 7 9 11 11 17 10 20 20 24 3 3 8 7 7 11 3 3 12 5 5 7 4 4 8 9 9 14 3 3 5 1 1 8 10 10 16 11 11 15 4 4 4 20 20 29 9 9 22 12 12 23 6 6 6 17 17 33 13 13 13 35 35 36 18 18 23 2 2 19 6 6 6 39 39 40 6 6 6 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">45 9 13 13 17 28 28 13 24 25 25 8 10 10 11 14 14 12 18 18 7 15 15 8 16 16 14 19 19 5 21 21 8 12 12 16 26 26 15 27 27 20 29 30 29 30 30 22 31 31 23 32 32 17 33 34 33 34 34 35 36 37 36 37 37 23 38 38 19 22 22 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">110.8698 118.7589 105.5646 135.6765 124.5507 114.3638 121.0842 106.3748 112.5803 113.3345 111.6395 126.4532 107.6336 125.9132 116.0049 118.2248 125.7702 117.6918 123.118 119.1902 109.2092 133.1046 117.6862 118.108 122.9947 118.8974 123.3134 119.2311 117.4554 111.2179 125.0653 123.7169 123.1877 121.2545 115.5578 119.185 120.488 120.327 122.3133 118.8334 118.8532 109.674 111.0972 110.0347 108.5132 110.3464 107.1364 120.7087 120.5694 118.722 120.7611 116.6274 122.6115 111.8441 112.2709 108.1867 109.1852 108.249 106.9013 112.4004 107.354 112.406 108.1815 108.1709 108.1679 120.0912 120.9944 118.9144 123.49 116.4923 120.0176 109.4642 113.4997 109.8212 107.8283 107.9201 108.1416 110.6042 112.9643 109.4269 107.987 107.5989 108.0858</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">45 45 9 9 13 13 7 7 13 13 7 7 9 9 17 17 28 28 11 11 11 28 28 28 13 13 10 10 24 24 24 25 25 25 20 20 20 25 25 25 20 20 20 24 24 24 3 3 10 10 3 3 8 8 7 7 14 14 7 7 11 11 3 3 18 18 3 3 12 12 5 5 7 7 4 4 8 8 9 9 19 19 9 9 14 14 3 3 3 5 5 5 10 10 26 26 4 4 4 29 29 29 30 30 30 9 9 31 31 12 12 32 32 18 18 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">23 23 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 17 17 17 17 17 17 10 10 13 13 20 20 20 20 20 20 24 24 24 24 24 24 25 25 25 25 25 25 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 21 21 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">19 22 8 10 8 10 12 18 12 18 5 21 5 21 8 16 8 16 20 29 30 20 29 30 7 15 3 21 17 33 34 17 33 34 39 40 41 39 40 41 42 43 44 42 43 44 11 14 11 14 5 15 5 15 4 16 4 16 1 12 1 12 14 19 14 19 22 31 22 31 16 26 16 26 15 27 15 27 1 8 1 8 23 32 23 32 35 36 37 35 36 37 11 27 11 27 6 33 34 6 33 34 6 33 34 23 38 23 38 2 22 2 22 2 19 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-0.1371 179.8864 -0.01 -179.9993 179.977 -0.0123 0.0149 -179.9756 -179.9671 0.0423 0.0089 -179.9802 179.9926 0.0035 -179.8616 0.1272 -0.2744 179.7144 -178.4488 -58.4899 59.9897 1.9903 121.9492 -119.5712 -0.0062 179.9749 -0.0017 179.9875 -156.3601 80.4954 -37.2292 75.7352 -47.4093 -165.1339 174.582 -64.9035 56.2697 -56.6264 63.8881 -174.9386 -57.2288 63.9431 -175.5952 174.3798 -64.4482 56.0135 -179.9867 -0.0586 0.0007 179.9288 0.0118 -179.9726 -179.9775 0.0381 179.9419 -0.0473 0.02 -179.9692 -179.8796 0.1118 0.0407 -179.9679 0.0485 -179.973 -179.9606 0.018 179.96 -0.0417 -0.0305 179.9679 179.992 -0.0624 -0.0282 179.9174 -179.9309 0.193 0.0577 -179.8183 179.8794 -0.1122 -0.0995 179.9089 0.0181 -179.9848 -180.0021 -0.005 61.1149 179.9569 -61.2145 -118.8729 -0.0309 118.7977 -0.0184 179.8576 -179.964 -0.0881 -178.4667 -53.5913 62.4393 60.0097 -175.115 -59.0844 -57.0924 67.7829 -176.1865 0.007 -179.9927 -179.9914 0.0089 179.9824 -0.0419 -0.0145 179.9611 -179.9933 0.0294 0.0064</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.3976"
                                 y3="-2.0663"
                                 z3="-0.0613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.3074"
                                 y3="-3.9663"
                                 z3="0.0681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.1327"
                                 y3="1.1406"
                                 z3="0.0074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.5647"
                                 y3="-0.2612"
                                 z3="-0.1237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.7053"
                                 y3="3.3281"
                                 z3="-0.0037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.2236"
                                 y3="-0.7534"
                                 z3="-0.1877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.7754"
                                 y3="1.2802"
                                 z3="-0.0301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.1787"
                                 y3="0.2805"
                                 z3="-0.0566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7150"
                                 y3="-0.1408"
                                 z3="0.0234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.5166"
                                 y3="2.6325"
                                 z3="-0.0370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5114"
                                 y3="0.6767"
                                 z3="-0.0932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.8457"
                                 y3="-1.2625"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.6546"
                                 y3="2.4069"
                                 z3="0.0224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.3473"
                                 y3="-1.0976"
                                 z3="-0.0421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.8262"
                                 y3="3.0413"
                                 z3="-0.0741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.8260"
                                 y3="2.0447"
                                 z3="-0.1019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.9426"
                                 y3="0.1195"
                                 z3="-0.1631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.0982"
                                 y3="-0.3073"
                                 z3="0.0619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3888"
                                 y3="-2.5484"
                                 z3="0.0145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.8325"
                                 y3="-1.1147"
                                 z3="-0.1582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.0906"
                                 y3="2.7501"
                                 z3="0.0624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.6231"
                                 y3="-1.6004"
                                 z3="0.0767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.7756"
                                 y3="-2.7121"
                                 z3="0.0532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.0859"
                                 y3="-1.9448"
                                 z3="-0.2293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.5871"
                                 y3="0.0748"
                                 z3="0.9727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.0953"
                                 y3="4.0924"
                                 z3="-0.0820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.8527"
                                 y3="2.4007"
                                 z3="-0.1327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.3163"
                                 y3="-1.2439"
                                 z3="-0.1212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.1520"
                                 y3="0.7119"
                                 z3="-1.0626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.1416"
                                 y3="0.7356"
                                 z3="0.7191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.8227"
                                 y3="0.4886"
                                 z3="0.0820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.7444"
                                 y3="-3.4234"
                                 z3="-0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.5977"
                                 y3="-1.7365"
                                 z3="0.7171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.5860"
                                 y3="-1.7210"
                                 z3="-1.0402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.5672"
                                 y3="2.3905"
                                 z3="0.9788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.2075"
                                 y3="3.8404"
                                 z3="0.0660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.6173"
                                 y3="2.3911"
                                 z3="-0.8262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.7010"
                                 y3="-1.7399"
                                 z3="0.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.1385"
                                 y3="-1.6554"
                                 z3="-0.3228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.9726"
                                 y3="-2.5653"
                                 z3="0.6669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.8502"
                                 y3="-2.5569"
                                 z3="-1.1070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.1800"
                                 y3="1.0873"
                                 z3="0.8933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.2690"
                                 y3="-0.3740"
                                 z3="1.9207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.6746"
                                 y3="0.2122"
                                 z3="1.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.5844"
                                 y3="-4.6166"
                                 z3="0.0481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2288999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N4O2/c1-11-21-15-6-5-14(20-8-9-22(2)3)17-18(15)23(11)16-7-4-12(24)10-13(16)19(17)25/h4-7,10,20,24H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,24,25,22,16,15,18,17,20,19,13,23,12,11,10,9,8,7,14,4,5,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:45O1ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s5s7;s4s8;s9;s3s5;s1s8s12;s10;s11s15;s4;s9;s12;s6s17;s13;s18;s2s19s22;s6;s6;s15;s16;s4;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s24;s24;s24;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.075802 0.000000 4.085504 5.550985 0.000000 2.821099 7.809629 4.903855 0.000000 5.790083 7.744956 2.228890 5.579460 0.000000 5.973438 11.013179 8.570475 3.692412 8.919639 0.000000 3.546261 6.325380 1.364975 3.679802 2.249290 7.290156 0.000000 2.356992 6.178669 2.467071 2.447639 3.583311 6.134081 1.382176 0.000000 3.661011 4.143934 1.407592 5.283121 3.612962 8.962054 2.405026 2.925302 0.000000 4.786969 7.610872 2.199890 4.227934 1.377670 7.544357 1.376859 2.452699 3.539464 0.000000 2.960678 7.445932 3.674886 1.410683 4.169543 4.925337 2.365935 1.390828 4.306316 2.817995 0.000000 2.383729 3.657217 2.420191 4.524308 4.592747 8.087506 2.758936 2.546010 1.419322 4.115683 3.878037 0.000000 5.415944 6.584187 1.369715 5.863548 1.323050 9.426244 2.191712 3.543361 2.548416 2.150690 4.512484 3.757572 0.000000 1.222139 4.891214 2.863502 3.030836 4.629520 6.581520 2.416060 1.475143 2.554557 3.733944 2.570120 1.508015 4.196345 0.000000 5.125567 8.687953 3.517725 3.732472 2.548667 6.598832 2.380868 2.835768 4.761866 1.404139 2.461950 5.066274 3.539455 4.302165 0.000000 4.352275 8.589506 4.062099 2.421431 3.758569 5.213023 2.712360 2.414136 5.041110 2.416091 1.403735 4.942590 4.496934 3.821107 1.411943 0.000000 4.165946 9.209219 6.162872 1.430068 6.497638 2.442442 4.860498 3.768847 6.665296 5.120111 2.495214 5.953210 6.984959 4.460854 4.272796 2.861841 0.000000 4.829231 3.664981 2.441838 6.665644 4.352747 10.334450 3.683697 4.318730 1.393717 4.634659 5.697361 2.447464 3.074479 3.834663 5.956621 6.376118 8.055262 0.000000 2.828814 2.386281 3.697886 5.457797 5.916144 8.799792 4.154904 3.820967 2.429614 5.509039 5.062058 1.395968 4.962430 2.505144 6.448940 6.234954 6.872835 2.819011 0.000000 4.536879 9.577088 7.323101 2.423338 7.906021 1.437556 6.099221 4.859502 7.612241 6.532156 3.773996 6.681692 8.275926 5.181129 5.773201 4.361653 1.521577 8.969824 7.364271 0.000000 6.584599 6.719901 2.535131 7.307228 2.455221 10.895861 3.627632 4.933559 3.201734 3.577315 5.975417 4.598317 1.476984 5.369172 4.927307 5.960767 8.455957 3.057409 5.565296 9.726616 0.000000 5.044159 2.386886 3.704049 7.314239 5.728013 10.882932 4.807708 5.158763 2.402940 5.898620 6.545696 2.798949 4.465019 4.306900 7.159818 7.410097 8.739953 1.395653 2.427894 9.470980 4.382991 0.000000 4.224425 1.362370 4.188617 6.799824 6.385405 10.192082 4.994657 4.960262 2.781608 6.260508 6.281542 2.414282 5.240396 3.790638 7.368472 7.350451 8.224072 2.426357 1.396964 8.757612 5.471283 1.398101 0.000000 6.691513 11.575068 9.724110 4.825651 10.253759 1.471301 8.499432 7.258870 9.968747 8.876185 6.161642 8.960540 10.671363 7.483666 8.004319 6.602945 3.761124 11.307091 9.497037 2.402485 12.126060 11.718060 10.892233 0.000000 6.630488 11.654996 8.837570 4.182666 8.961095 1.471250 7.527616 6.493794 9.352899 7.617341 5.221222 8.593486 9.578663 7.105649 6.563831 5.263397 2.878441 10.730852 9.400325 2.402596 11.045323 11.370035 10.770229 2.402580 0.000000 6.198129 9.703316 4.375054 4.595074 2.904074 7.056374 3.377970 3.920635 5.696444 2.175214 3.440970 6.109914 4.112610 5.386909 1.085029 2.174257 4.888520 6.808121 7.499899 6.409864 5.358748 8.070518 8.369299 8.506278 6.885737 0.000000 5.097715 9.583634 5.144093 2.677450 4.653179 4.616745 3.798573 3.413402 6.122326 3.378620 2.184679 5.959146 5.509487 4.741973 2.126148 1.087105 2.528375 7.462315 7.210311 4.034637 6.954823 8.481759 8.373150 6.067346 4.536239 2.439851 0.000000 2.088382 7.163847 5.049354 1.013611 6.090177 3.938528 3.992241 2.626272 5.152836 4.801967 2.082631 4.163786 6.169182 2.668787 4.537131 3.325005 2.122609 6.485103 4.884475 2.519787 7.552093 6.951369 6.268754 4.822036 4.601665 5.474347 3.683879 0.000000 4.776664 9.732702 6.389533 2.085181 6.501826 2.684042 5.066388 4.121317 7.004440 5.151348 2.813138 6.402991 7.097891 4.955745 4.179017 2.847732 1.097218 8.388627 7.387270 2.148834 8.565065 9.145880 8.707217 4.044776 3.236982 4.661842 2.324853 2.842742 0.000000 4.741013 9.691092 6.327510 2.047080 6.436593 2.715535 5.003477 4.063669 6.947304 5.086133 2.753407 6.352816 7.033276 4.908184 4.115495 2.783844 1.094284 8.331498 7.343517 2.161159 8.500505 9.093379 8.660953 4.093032 2.545867 4.603239 2.271428 2.820682 1.781888 0.000000 5.813741 4.484625 2.768893 7.428202 4.217616 11.119175 4.125510 5.007646 2.200449 4.811753 6.339314 3.454811 2.895528 4.749804 6.200864 6.830848 8.776491 1.076458 3.892531 9.790360 2.377128 2.098521 3.367748 12.158663 11.451992 6.930873 7.912900 7.349025 9.050150 8.990305 0.000000 2.536387 2.620838 4.580501 5.346248 6.751613 8.405472 4.802451 4.173732 3.423191 6.179204 5.236330 2.163275 5.900976 2.713438 6.957396 6.531280 6.702214 3.905725 1.086825 6.972068 6.604624 3.408317 2.152882 8.956092 9.088656 8.034759 7.420933 4.610144 7.279462 7.243203 4.978648 0.000000 4.284334 9.202935 7.353888 2.648876 8.117730 2.104448 6.207172 4.918787 7.516852 6.768522 4.000671 6.500563 8.381302 5.043570 6.138207 4.759260 2.156071 8.836887 7.068523 1.099052 9.800243 9.244014 8.456046 2.670244 2.702564 6.847002 4.569859 2.479957 3.059517 2.513824 9.700431 6.602022 0.000000 4.315110 9.239170 7.377476 2.656434 8.133154 2.084404 6.226726 4.939409 7.545388 6.782028 4.012348 6.531275 8.402081 5.071714 6.144017 4.762195 2.137921 8.867271 7.102452 1.098310 9.822925 9.277367 8.490828 2.637640 3.358730 6.848266 4.562488 2.494739 2.471409 3.054097 9.729609 6.636829 1.757407 0.000000 6.752341 6.426957 2.903904 7.688369 3.167787 11.299832 4.077793 5.296010 3.278859 4.183034 6.405909 4.659441 2.138459 5.569258 5.533616 6.493111 8.881333 2.887697 5.483433 10.096215 1.093732 4.091967 5.245941 12.491960 11.392143 6.007135 7.502696 7.861389 9.110953 8.868446 2.118196 6.537121 10.054651 10.235324 0.000000 7.490811 7.807339 3.405459 7.919710 2.555057 11.400667 4.282893 5.650369 4.251979 3.884891 6.537596 5.623356 2.113840 6.268706 5.098659 6.297289 8.962238 4.149142 6.642822 10.311396 1.096555 5.456660 6.566731 12.692385 11.468445 5.310847 7.208234 8.273156 8.996804 8.931618 3.407828 7.670361 10.443050 10.463197 1.750656 0.000000 6.752978 6.427468 2.903769 7.688259 3.167684 11.305781 4.077753 5.296087 3.278884 4.182924 6.406046 4.659615 2.138355 5.569447 5.533544 6.493129 8.880977 2.887828 5.483762 10.101266 1.093574 4.092351 5.246375 12.494847 11.581877 6.006834 7.502129 7.860347 8.931753 9.046931 2.118141 6.537530 10.214455 10.082455 1.805695 1.750551 0.000000 6.109639 2.626874 4.586928 8.400085 6.454644 11.968957 5.779382 6.219289 3.388253 6.783549 7.609115 3.886230 5.146223 5.394144 8.093016 8.427481 9.824927 2.150190 3.410695 10.555362 4.770267 1.087303 2.157591 12.792955 12.451526 8.957735 9.506191 8.035860 10.220577 10.167591 2.395461 4.301271 10.316774 10.350754 4.371071 5.776846 4.371484 0.000000 7.756207 12.664655 10.650080 5.748972 11.038002 2.121013 9.389411 8.196157 10.964138 9.663256 7.029215 9.997118 11.537437 8.508745 8.694284 7.320327 4.558657 12.316744 10.570490 3.353966 13.004141 12.767970 11.966778 1.095656 2.660593 9.094056 6.665416 5.840204 4.695061 4.772593 13.143565 10.044883 3.691237 3.624807 13.397697 13.519567 13.391714 13.846421 0.000000 6.633996 11.382432 9.852671 5.036220 10.511318 2.138767 8.677856 7.401291 10.007092 9.143343 6.396329 8.938982 10.854544 7.499184 8.352322 6.952025 4.132548 11.314911 9.384121 2.713864 12.288747 11.650735 10.766707 1.095916 2.685564 8.912265 6.501853 4.903910 4.656930 4.348934 12.198259 8.784729 2.515866 3.053341 12.562811 12.899175 12.693346 12.712799 1.779536 0.000000 6.555168 11.307489 9.777826 4.960104 10.442561 2.119045 8.604233 7.325510 9.930176 9.074388 6.323507 8.861041 10.782211 7.420753 8.288263 6.886765 4.063029 11.238082 9.306823 2.655424 12.216090 11.573792 10.690078 1.095709 3.364553 8.853400 6.442598 4.822035 4.238786 4.638072 12.122103 8.708407 3.012334 2.414496 12.616828 12.828644 12.492602 12.636185 1.757097 1.778138 0.000000 6.655269 11.670706 8.359943 3.990380 8.246439 2.135097 7.019079 6.129342 9.021418 6.935240 4.789322 8.410271 8.974963 6.946539 5.780757 4.567752 2.656798 10.405649 9.349596 2.787510 10.437458 11.162327 10.689021 3.357755 1.094162 5.986319 3.721374 4.625136 2.842403 2.075840 11.048803 9.162218 3.241692 3.763749 10.826262 10.777947 11.010825 12.238054 3.582879 3.744457 4.210767 0.000000 6.423826 11.322411 8.748902 4.232509 8.999907 2.142745 7.494369 6.436602 9.185118 7.675676 5.272051 8.386272 9.537693 6.939136 6.728118 5.448052 3.161946 10.532731 9.127930 2.633248 10.978825 11.114955 10.480852 2.785182 1.096044 7.122268 4.856595 4.533202 3.815881 2.683447 11.276112 8.787196 2.469474 3.662489 11.222872 11.443694 11.562991 12.183480 3.189092 2.620852 3.777541 1.788538 0.000000 7.701207 12.725102 9.902724 5.256988 9.936437 2.118633 8.581324 7.572673 10.442952 8.606050 6.279562 9.687423 10.606503 8.196812 7.489623 6.230222 3.915173 11.822882 10.483203 3.349451 12.073597 12.466063 11.856945 2.559684 1.097032 7.716897 5.418635 5.668038 4.120960 3.583945 12.535260 10.147687 3.654390 4.184252 12.434151 12.460022 12.618837 13.547902 2.344709 2.886129 3.585816 1.736341 1.770982 0.000000 4.729939 0.972635 5.937545 7.537271 8.164065 10.544040 6.532140 6.176850 4.559523 7.871981 7.348889 3.778286 7.084825 4.782292 8.838086 8.582997 8.895559 4.339844 2.389150 9.118666 7.384085 3.190169 1.914080 11.003216 11.239374 9.887527 9.524256 6.798678 9.459305 9.422705 5.253342 2.193618 8.699960 8.736380 7.136634 8.479942 7.137166 3.571951 12.096804 10.772233 10.698481 11.339857 10.890169 12.289051 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3710656 0.1154664 0.0888792</array>
                  </module>
               </module>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.8647 -147.2205 -150.5937</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9306 5.4938 0.8772</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.6949 -7.6609 -11.0341 -3.9306 5.4938 0.8772</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.4998 -84.8814 -5.3931 6.3416 29.4592 38.6859 -21.2974 -0.0073 -4.4430 3.5561</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10839.0456 -3397.7288 -244.3886 -469.8238 226.3325 285.6456 0.5002 -29.4430 -1.6793 -2542.4155 -2074.3422 -658.3712 38.7748 -24.2059 5.8826</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.553458"
                                 y3="-1.975128"
                                 z3="0.080053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.112501"
                                 y3="-4.121288"
                                 z3="0.237022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.215245"
                                 y3="1.20587"
                                 z3="-0.048845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.523703"
                                 y3="-0.073677"
                                 z3="-0.041092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.847753"
                                 y3="3.473712"
                                 z3="-0.165925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.226412"
                                 y3="-0.818026"
                                 z3="-0.045909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.835503"
                                 y3="1.403734"
                                 z3="-0.075533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.151766"
                                 y3="0.405169"
                                 z3="-0.037671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.714499"
                                 y3="-0.123729"
                                 z3="0.023439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.604217"
                                 y3="2.794653"
                                 z3="-0.147582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.523063"
                                 y3="0.866707"
                                 z3="-0.077125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.756014"
                                 y3="-1.196792"
                                 z3="0.065496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.797281"
                                 y3="2.526301"
                                 z3="-0.10716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.274826"
                                 y3="-0.978092"
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                              <property dictRef="g:atomicType">
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                                 x3="-2.217665"
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                           <atom elementType="C"
                                 id="a20"
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                                 y3="2.820036"
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                                 x3="-4.537071"
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                                 x3="-3.592494"
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                                 id="a24"
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                                 id="a42"
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                                 id="a43"
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                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2288999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N4O2/c1-11-21-15-6-5-14(20-8-9-22(2)3)17-18(15)23(11)16-7-4-12(24)10-13(16)19(17)25/h4-7,10,20,24H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,24,25,22,16,15,18,17,20,19,13,23,12,11,10,9,8,7,14,4,5,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:45O1ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s5s7;s4s8;s9;s3s5;s1s8s12;s10;s11s15;s4;s9;s12;s6s17;s13;s18;s2s19s22;s6;s6;s15;s16;s4;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s24;s24;s24;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.440743 2.932154 0.000000 4.700427 9.733984 6.505904 2.119760 6.679277 2.749568 5.164671 4.185379 7.054177 5.285882 2.841833 6.371220 7.273277 4.924454 4.327894 2.982377 1.109751 8.460321 7.317407 2.191618 8.759181 9.174462 8.667986 4.195300 2.840091 4.846278 2.462617 2.909887 1.784598 0.000000 5.884232 4.549485 2.762968 7.382673 4.323914 11.135228 4.144087 4.998035 2.186240 4.891774 6.389416 3.461650 2.981657 4.763775 6.285638 6.900066 8.803095 1.090256 3.913961 9.723490 2.527315 2.150518 3.423779 12.091960 11.671446 7.032940 7.992757 7.175090 9.134958 9.118979 0.000000 2.414175 2.781375 4.593989 5.134904 6.812313 8.076606 4.768600 4.059165 3.439116 6.179779 5.139981 2.146358 6.004597 2.622508 6.921333 6.474726 6.474179 3.920787 1.097652 6.616622 6.758751 3.457319 2.199652 8.598506 8.768413 8.010493 7.329771 4.287605 7.106627 7.082210 5.010995 0.000000 3.969879 8.911719 7.317887 2.659813 8.205777 2.168117 6.189837 4.857389 7.373542 6.828603 3.990923 6.266283 8.436024 4.837614 6.253587 4.890633 2.185372 8.672219 6.748558 1.121452 9.855908 9.008386 8.140531 2.928853 2.684832 7.018106 4.735203 2.480173 3.093213 2.578590 9.549778 6.147376 0.000000 4.121603 9.066260 7.377408 2.710034 8.215054 2.105072 6.232797 4.920387 7.465015 6.835104 4.016193 6.382291 8.472617 4.950453 6.228193 4.864101 2.161944 8.771348 6.890976 1.106334 9.898400 9.129475 8.280764 2.530185 3.392601 6.969865 4.673357 2.605652 2.469339 3.089552 9.636129 6.308759 1.789702 0.000000 6.965423 6.642218 2.970968 7.764086 3.238935 11.502052 4.165505 5.397213 3.394561 4.282840 6.547812 4.796761 2.173876 5.709818 5.648579 6.617088 9.043602 3.066090 5.650202 10.206945 1.106205 4.287736 5.449953 12.649484 11.853340 6.117677 7.647384 7.832124 9.314263 9.130429 2.245723 6.695941 10.106022 10.314121 0.000000 7.686111 8.048506 3.468614 7.973890 2.571105 11.615222 4.344442 5.732876 4.371007 3.938939 6.644171 5.748999 2.105679 6.389243 5.166316 6.372343 9.112590 4.358708 6.807240 10.423186 1.100507 5.684416 6.786135 12.817540 12.000204 5.368748 7.310199 8.237692 9.185781 9.179690 3.584277 7.809913 10.504858 10.531216 1.787324 0.000000 6.967787 6.643126 2.971676 7.765328 3.238595 11.503651 4.166066 5.398106 3.395794 4.282856 6.548584 4.798225 2.173948 5.711529 5.648366 6.617227 9.045340 3.067144 5.651637 10.201962 1.106211 4.288640 5.451011 12.568896 12.055961 6.116793 7.646816 7.834769 9.144927 9.307709 2.246628 6.697547 10.248266 10.143638 1.791819 1.787174 0.000000 6.157322 2.590596 4.671779 8.355496 6.649463 11.890772 5.865122 6.242080 3.449494 6.936290 7.686468 3.932159 5.335586 5.427680 8.236196 8.543237 9.820668 2.177773 3.426996 10.417322 5.013165 1.093783 2.169777 12.631058 12.496219 9.122163 9.616868 7.849929 10.282271 10.261483 2.489603 4.356133 10.074600 10.197114 4.594721 6.050296 4.595359 0.000000 7.559912 12.459876 10.699698 5.806045 11.186270 2.119738 9.441645 8.211341 10.918281 9.772135 7.047502 9.865730 11.665289 8.404014 8.835907 7.449884 4.573254 12.256176 10.355809 3.406952 13.141406 12.633561 11.749358 1.104794 2.667642 9.290329 6.809483 5.953923 4.590914 4.829927 13.095088 9.698094 3.910483 3.562511 13.565173 13.657956 13.485463 13.703164 0.000000 6.442644 11.115888 10.018826 5.226511 10.839690 2.181127 8.871307 7.534711 10.032683 9.435773 6.581018 8.849722 11.131553 7.453685 8.706451 7.297329 4.309812 11.300960 9.156814 2.817747 12.565207 11.523858 10.525547 1.119496 2.792595 9.339471 6.882383 5.083378 4.687678 4.683546 12.216353 8.394866 2.858496 2.888933 12.881597 13.197447 12.883366 12.566533 1.797548 0.000000 6.337666 11.095766 9.633015 4.905798 10.327431 2.123826 8.456406 7.183108 9.738725 8.935704 6.174418 8.638244 10.678542 7.230190 8.161918 6.785022 3.947947 11.030379 9.052527 2.687982 12.117015 11.338309 10.422375 1.104228 3.399799 8.748062 6.335309 4.891945 3.918384 4.593454 11.900198 8.375809 3.316332 2.293776 12.574446 12.704075 12.344137 12.389773 1.786230 1.800665 0.000000 6.371093 11.403946 8.610288 4.080493 8.756421 2.133093 7.293215 6.276242 9.085319 7.388451 4.988733 8.293860 9.380653 6.838572 6.356702 5.075392 2.822470 10.468731 9.086139 2.721153 10.854816 11.086620 10.457440 3.404865 1.103299 6.712133 4.371212 4.604850 3.273071 2.165022 11.167311 8.692262 2.952946 3.769091 11.168042 11.253764 11.441311 12.168193 3.658169 3.820267 4.235274 0.000000 6.438000 11.286303 9.388651 4.733644 9.906839 2.175154 8.170100 6.980437 9.613025 8.527603 5.889112 8.613913 10.344110 7.191276 7.678146 6.339935 3.688768 10.933498 9.152528 2.816166 11.791304 11.342992 10.522301 2.789494 1.120018 8.189451 5.821289 4.886021 4.346971 3.382118 11.746736 8.570572 2.568800 3.721601 12.012140 12.316254 12.322611 12.403936 3.113874 2.672657 3.810612 1.798579 0.000000 7.567195 12.607539 10.186378 5.424661 10.393334 2.119046 8.867911 7.771327 10.586328 9.004149 6.486756 9.688452 11.008162 8.207915 7.946102 6.628618 4.067282 11.965650 10.363706 3.414340 12.493906 12.497790 11.758185 2.662135 1.104314 8.270823 5.865269 5.814563 4.291626 3.737375 12.716185 9.845696 3.731453 4.209092 12.841192 12.910833 13.020137 13.581583 2.405021 3.103566 3.654252 1.781443 1.800524 0.000000 4.844354 0.989377 6.117426 7.566280 8.416983 10.404115 6.706894 6.292212 4.720877 8.089219 7.497012 3.950544 7.349833 4.925051 9.036755 8.768429 8.902324 4.422569 2.543098 8.966914 7.670235 3.243371 1.984666 10.803569 11.087295 10.098466 9.681243 6.713116 9.524436 9.499692 5.362823 2.432348 8.435241 8.600346 7.405257 8.770700 7.405811 3.563638 11.908094 10.494338 10.538571 11.053188 10.799029 12.160500 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3409804 0.1155649 0.0875313</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= 273 273 273 273 274 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 18145 NPrTT= 93250 LenC2= 14685 LenP2D= 45497.</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= 290 RedAO= T EigKep= 2.67D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 273 273 273 273 273 MxSgAt= 45 MxSgA2= 45.</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">-1103.61739659926</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1103.75356596167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136169362409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1103.85950076713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105934805460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1103.15600113662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.703499630509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1103.97481370386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.818812567237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03006287779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055249173937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03323547642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003172598625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03345103234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215555923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03348499630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033963963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03349182211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006825803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03329373811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000198083998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03329400417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03329407468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03329440677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03329444148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03329444215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03329444246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03329444248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.03329444242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-1104.03329444</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.100590195564e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.773182318521e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.468097535739e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902826050.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      275000 IEndB=      275000 NGot=  2818572288 MDV=  1928067179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1928067179 LenY=  1927982638</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=  42195 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">3.23760052e-01 -7.47870649e-01 3.38659826e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051619117 -0.074397284 -0.001403287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025663687 -0.016410937 0.000725210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006193445 -0.036625233 0.000180860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036089988 0.008704231 -0.001303126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005509626 0.033371497 0.000134384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023978268 0.006064086 -0.001129613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011454244 -0.012523552 -0.000381257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036535925 -0.032731327 0.001008241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003533661 0.011342813 -0.000113153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025224971 0.021649868 -0.000641535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052827886 -0.028339112 -0.001760460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014975436 0.009714166 -0.000460247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027394872 0.031383024 0.000753042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034520360 0.062645974 0.000982426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007597283 -0.004603972 -0.000097263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002307625 0.036047541 0.000176443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002481048 0.003028089 0.001485824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013023005 -0.016303859 0.000368308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001830416 0.000857353 0.000076002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014043110 -0.000801571 -0.009150265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006445018 0.009535849 0.000252005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011452420 0.002126417 0.000325702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011992396 0.009539357 -0.000340049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001320909 0.003205830 -0.010496054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010086599 0.009054021 -0.006161769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001118387 0.006127489 -0.000051687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004517878 -0.003149372 -0.000369539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008212084 -0.009081436 0.000155966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005256525 0.005279568 -0.005167150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006077321 0.006902289 0.005035401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120910 0.009107636 0.000002819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009165104 -0.002311009 -0.000261581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005766204 -0.007613072 0.013783987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000303861 -0.003294665 -0.005852810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006591700 -0.005026972 0.003832767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004829415 0.003364923 -0.000132508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006835756 -0.005066232 -0.003528833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004248679 -0.003013415 0.000114538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004783732 0.002785408 0.000817649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322552 -0.009605273 0.011238659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003253549 -0.003343483 -0.004450791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004949278 0.003949982 0.000189846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004671571 -0.004496428 0.013136156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005441043 -0.002374860 -0.001319760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007154874 -0.014674348 -0.000203498</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074397284</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015709690</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06782782417</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06787062036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042796195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06778593905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000084681315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06778344710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002491943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06778668415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003237044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06778685639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06778686260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06778689145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06778689191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06778689195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06778689194</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">-1104.06778689</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.098771040904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.710374157757e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.437917694849e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902826050.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      275000 IEndB=      275000 NGot=  2818572288 MDV=  1928067179</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1928067179 LenY=  1927982638</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=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                     <array dataType="xsd:string" dictRef="x:label" size="290">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="290">-18.801895 -18.740467 -14.074644 -14.017913 -13.997073 -13.994326 -9.981249 -9.980335 -9.975548 -9.973393 -9.963345 -9.944581 -9.935461 -9.933167 -9.929495 -9.927218 -9.924777 -9.923728 -9.920004 -9.919148 -9.917909 -9.915102 -9.914844 -9.910659 -9.907561 -0.980139 -0.951017 -0.928863 -0.866284 -0.842595 -0.840703 -0.785479 -0.775632 -0.717090 -0.709511 -0.698045 -0.688799 -0.681325 -0.641086 -0.636849 -0.610797 -0.602675 -0.588101 -0.577042 -0.544458 -0.538709 -0.527820 -0.518532 -0.507728 -0.481039 -0.472445 -0.446224 -0.440111 -0.437839 -0.431166 -0.427544 -0.420423 -0.411303 -0.405984 -0.399763 -0.395433 -0.393113 -0.384420 -0.382029 -0.374713 -0.367675 -0.366603 -0.355259 -0.351210 -0.350675 -0.348488 -0.340827 -0.333316 -0.328758 -0.327871 -0.325687 -0.320054 -0.314346 -0.310099 -0.294204 -0.276664 -0.247009 -0.241223 -0.227167 -0.224689 -0.204120 -0.195829 -0.174490 -0.166448 -0.097772 -0.055279 -0.049397 -0.008875 -0.001117 0.026007 0.031026 0.061400 0.068893 0.082585 0.084962 0.090237 0.097134 0.099506 0.108035 0.113122 0.117344 0.124293 0.125606 0.126657 0.133361 0.138105 0.141099 0.143854 0.144588 0.157635 0.158472 0.166396 0.170538 0.174231 0.174489 0.179489 0.181083 0.189823 0.192801 0.200404 0.202653 0.210339 0.212312 0.219061 0.221919 0.224382 0.235328 0.240432 0.242419 0.249350 0.253264 0.255796 0.262823 0.267238 0.268863 0.276208 0.284125 0.285742 0.291084 0.295194 0.301038 0.306136 0.307882 0.311343 0.320372 0.324195 0.330052 0.335333 0.340112 0.344755 0.346541 0.352121 0.360824 0.361169 0.364639 0.370857 0.376138 0.377467 0.380738 0.392250 0.394343 0.396658 0.398774 0.402862 0.409395 0.412089 0.417145 0.421884 0.429907 0.431864 0.438252 0.448045 0.469875 0.478373 0.487457 0.491274 0.492401 0.494519 0.509783 0.512524 0.531913 0.541207 0.543580 0.561812 0.580764 0.584614 0.588822 0.605083 0.611345 0.619926 0.632619 0.641044 0.647255 0.651665 0.653874 0.661665 0.680604 0.687852 0.700066 0.715060 0.721424 0.737608 0.746422 0.775401 0.791216 0.808058 0.828469 0.833848 0.838287 0.849292 0.866480 0.881833 0.893466 0.898422 0.905386 0.930361 0.938992 0.944731 0.964995 0.967447 0.980885 0.984858 0.998446 1.006264 1.019305 1.024748 1.037689 1.049568 1.052506 1.060235 1.072239 1.073769 1.086699 1.100270 1.119261 1.125509 1.127202 1.134985 1.151049 1.167408 1.173107 1.187365 1.195365 1.199656 1.207231 1.240795 1.257469 1.269573 1.293241 1.335131 1.376892 1.400104 1.434253 1.460770 1.477067 1.497589 1.534479 1.577843 1.713277 1.733845 22.269605 22.432433 22.461243 22.507273 22.522958 22.561570 22.562716 22.578449 22.587347 22.617051 22.632161 22.641375 22.656524 22.672388 22.687322 22.713188 22.750148 22.775453 22.813418 31.509131 31.515528 31.555841 31.570076 41.511865 41.570701</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="290">29.116869 29.118032 22.044105 22.044957 22.050317 22.046658 15.954624 15.956433 15.956678 15.954822 15.955340 15.949158 15.958008 15.952817 15.957934 15.953658 15.951799 15.954216 15.955181 15.950282 15.952869 15.957702 15.957875 15.955175 15.954900 2.581503 1.806785 2.510343 1.863785 1.880028 1.775424 1.688605 1.616793 1.650296 1.604354 1.712650 1.755417 1.567433 1.416977 1.706644 1.555506 1.634813 1.686510 1.637923 1.615577 1.461719 1.588094 1.695758 1.369337 1.637774 1.517240 1.448731 1.367491 1.045095 1.560877 1.070424 1.364473 1.334467 1.372825 1.463219 1.082396 1.290907 1.046892 1.573329 1.624287 1.215638 1.316870 1.771190 1.210330 1.492573 1.200890 1.338282 1.319816 1.290737 1.499762 1.900114 1.357078 1.362555 1.909270 1.347579 1.507909 1.417188 1.331974 1.521739 1.991995 2.342366 1.767601 1.556585 1.672370 1.720736 1.569461 1.595976 1.910571 1.766799 1.475515 1.898754 1.278119 1.286929 1.533815 1.315529 1.307776 1.881611 1.427987 1.232488 1.701952 1.790606 1.075105 1.255951 1.482701 1.422563 1.427757 1.353069 1.732833 1.548982 1.597584 1.648213 1.437570 1.836791 1.379055 1.423671 1.489768 1.117915 1.242346 1.503010 1.570869 1.654839 1.798813 1.439299 1.500930 1.309809 1.574465 1.178873 1.756645 1.504923 1.456066 1.711013 1.244565 1.728126 1.322958 1.487087 1.549020 1.411711 1.609877 2.116535 1.469059 1.328698 1.898366 1.279758 1.946232 1.470260 1.712772 1.356413 1.891230 1.734275 1.497416 2.192151 1.618884 1.679815 2.052037 1.539058 2.200137 1.588110 2.207768 1.685683 1.943630 2.243493 2.098377 1.911880 2.397625 2.226108 1.678859 2.171173 2.069083 2.374586 1.578966 1.626475 2.324030 2.527786 2.721763 2.568322 1.678298 1.624871 2.270577 2.632746 2.470114 2.287527 1.607949 2.515010 2.525105 2.346586 1.839970 2.408294 2.405707 2.585321 2.424521 2.287140 2.236059 2.276072 2.046256 2.305984 3.132456 2.767132 2.836411 2.523510 2.341181 2.282863 2.434051 2.459162 2.334957 2.314901 2.429807 2.368015 2.542821 2.771233 2.909267 2.723998 2.594564 2.904346 2.836686 2.578780 2.947343 2.796596 2.598145 2.792088 2.813979 2.927514 2.800627 2.656864 2.694314 3.018358 2.671221 2.813754 2.741449 2.725044 2.575788 2.703815 2.580059 2.751449 2.628482 2.836035 2.748437 2.660247 3.077416 2.749738 2.788447 2.964418 2.818543 2.694173 2.913043 2.949290 3.150394 2.612215 2.996289 2.768559 2.935433 3.119377 2.831520 3.400244 3.879536 3.042812 3.613176 4.186649 3.857637 5.151845 5.098434 57.410823 57.407550 57.411138 57.394742 57.412666 57.402942 57.401222 57.406272 57.396786 57.411224 57.388605 57.386620 57.407477 57.398761 57.403101 57.397511 57.395441 57.384000 57.389712 80.070342 80.071980 80.070989 80.067556 105.845376 105.842495</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.098771040904D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7591.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 03:56:13 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.261340 -0.410178 -0.255443 -0.418865 -0.025661 -0.045119 0.068644 0.043298 0.235547 -0.023693 0.340132 0.196739 0.147720 0.071398 -0.358263 -0.387576 -0.392604 -0.269465 -0.626865 -0.432284 -0.820925 -0.429176 0.337090 -0.631766 -0.654906 0.252668 0.255033 0.357466 0.237940 0.233575 0.271722 0.273377 0.186595 0.238874 0.235859 0.282470 0.236093 0.259464 0.231212 0.194150 0.230497 0.241140 0.198744 0.225010 0.361672</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="84">-13.99433 -9.98125 -9.98033 -9.97555 -9.97339 -9.96335 -9.94458 -9.93546 -9.93317 -9.92949 -9.92722 -9.92478 -9.92373 -9.92000 -9.91915 -9.91791 -9.91510 -9.91484 -9.91066 -9.90756 -0.98014 -0.95102 -0.92886 -0.86628 -0.84259 -0.84070 -0.78548 -0.77563 -0.71709 -0.70951 -0.69805 -0.68880 -0.68133 -0.64109 -0.63685 -0.61080 -0.60267 -0.58810 -0.57704 -0.54446 -0.53871 -0.52782 -0.51853 -0.50773 -0.48104 -0.47244 -0.44622 -0.44011 -0.43784 -0.43117 -0.42754 -0.42042 -0.41130 -0.40598 -0.39976 -0.39543 -0.39311 -0.38442 -0.38203 -0.37471 -0.36768 -0.36660 -0.35526 -0.35121 -0.35067 -0.34849 -0.34083 -0.33332 -0.32876 -0.32787 -0.32569 -0.32005 -0.31435 -0.31010 -0.29420 -0.27666 -0.24701 -0.24122 -0.22717 -0.22469 -0.20412 -0.19583 -0.17449 -0.16645</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <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">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  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="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="290">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="290">1.13249 0.85924 0.96382 0.88461 1.18574 1.15193 1.03721 0.36824 0.34318 0.40616 1.13230 0.85944 0.94840 0.89988 1.16177 0.97787 1.31553 0.38368 0.22219 0.53023 1.15919 0.83094 0.82593 0.75406 0.99092 0.98007 1.12069 0.10771 0.12668 0.41684 1.15910 0.83114 0.81637 0.75648 0.94901 1.01136 1.15741 0.08455 0.19630 0.45210 1.15984 0.83022 0.89056 0.77360 0.90296 1.12523 0.87223 -0.06207 0.26983 0.29815 1.15938 0.83097 0.83175 0.72497 0.89550 1.08760 1.02848 0.07270 0.27122 0.18545 1.17423 0.81369 0.75674 0.34868 0.82831 0.96602 0.83520 -0.00110 -0.04342 0.21128 1.17415 0.81377 0.73787 0.47075 0.90427 0.91044 0.85715 -0.06874 -0.10024 0.25230 1.17431 0.81386 0.75599 0.37682 0.94204 0.81530 0.83076 -0.18119 0.06457 0.19595 1.17423 0.81394 0.75349 0.37454 0.89735 0.87720 0.85805 -0.08068 0.13763 0.22551 1.17440 0.81384 0.76452 0.37006 0.88566 0.90839 0.77081 -0.08249 -0.10150 0.17796 1.17432 0.81379 0.74759 0.48545 0.90402 0.91164 0.79801 -0.16094 -0.09990 0.23748 1.17444 0.81414 0.77544 0.28876 0.92348 0.77038 0.83487 -0.08472 0.09938 0.20939 1.17450 0.81368 0.77623 0.34496 0.89344 0.88981 0.72662 0.02851 0.05425 0.19371 1.17441 0.81401 0.75306 0.59589 0.91479 0.95325 0.73105 0.02403 0.13224 0.22862 1.17429 0.81412 0.74174 0.55321 0.93710 0.88472 0.81822 0.13397 0.03875 0.28775 1.17430 0.81422 0.73313 0.62415 0.76959 0.91402 0.95654 0.04661 0.11155 0.21695 1.17432 0.81401 0.74898 0.53657 0.91456 0.94108 0.78063 0.07274 0.04601 0.25577 1.17428 0.81401 0.74080 0.59582 0.92093 0.93580 0.78774 0.09181 0.26293 0.24988 1.17433 0.81416 0.72870 0.65643 0.79541 0.88488 0.94920 0.04478 0.12660 0.22183 1.17415 0.81430 0.72307 0.72211 0.86649 0.95494 0.92724 0.15741 0.26071 0.19377 1.17435 0.81406 0.74952 0.58440 0.94260 0.91025 0.77166 0.14472 0.05311 0.23954 1.17444 0.81398 0.77174 0.32792 0.94305 0.78313 0.80868 -0.08251 -0.04015 0.20027 1.17431 0.81434 0.73468 0.68396 0.90359 0.84808 0.92009 0.19359 0.14149 0.20077 1.17430 0.81434 0.73400 0.69028 0.92932 0.92704 0.81847 0.21042 0.20199 0.11526 0.51265 0.23932 0.51632 0.23739 0.46604 0.16106 0.51135 0.25268 0.51488 0.26790 0.51771 0.22650 0.50523 0.21198 0.50968 0.29723 0.51475 0.25845 0.50673 0.25837 0.50480 0.22217 0.50671 0.25823 0.51048 0.23217 0.51297 0.26391 0.50914 0.30008 0.51368 0.25737 0.51531 0.26158 0.50810 0.30015 0.51296 0.26097 0.48288 0.15485</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.332630 -0.431283 -0.313019 -0.413809 -0.060543 -0.088023 0.110358 0.048289 0.211593 -0.031258 0.318342 0.188541 0.194450 0.104297 -0.321354 -0.383864 -0.361080 -0.284673 -0.574016 -0.396327 -0.794208 -0.384201 0.299450 -0.614893 -0.615415 0.248034 0.246296 0.372901 0.235962 0.217219 0.255795 0.282791 0.193091 0.226805 0.234907 0.273031 0.235059 0.257345 0.223119 0.190786 0.228943 0.223111 0.191743 0.226071 0.362268</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">4.66827400e-01 -6.44884760e-01 2.21024958e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1866 -1.6391 0.5618</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1001</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.3209 -147.6898 -150.7000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8975 3.4913 0.9688</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.9160 -8.4529 -11.4631 -4.8975 3.4913 0.9688</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.1954 -98.7919 -10.9967 6.7117 19.0602 19.6642 -12.3494 -5.4778 -0.7895 5.0447</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10705.3071 -3641.5272 -297.4912 -399.5874 124.8229 390.9476 57.7985 -60.3504 81.6231 -2619.5453 -2036.3597 -719.7802 70.2549 -39.3939 37.6052</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">-1104.0677869</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.716E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.016E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.8070778,-6.2845071,-8.5225707,-3.6411872,2.5956934,0.7202977</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H20N4O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4668274 -0.6448848 0.221025</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.55345822"
                        y3="-1.97512794"
                        z3="0.08005324">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000038364 0.000031159 0.000005809</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a13 a21" order="S"/>
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                  <bond atomRefs2="a16 a27" order="S"/>
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                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
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                  <bond atomRefs2="a24 a41" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20N4O2/c1-11-21-15-6-5-14(20-8-9-22(2)3)17-18(15)23(11)16-7-4-12(24)10-13(16)19(17)25/h4-7,10,20,24H,8-9H2,1-3H3">
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      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154479</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
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               <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>
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H20N4O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
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                      id="zmat"
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                        y3="2.28373"
                        z3="-0.15181"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.95593"
                        y3="0.23517"
                        z3="-0.07059"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.10037"
                        y3="-0.4314"
                        z3="0.05516"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.21767"
                        y3="-2.53454"
                        z3="0.13715"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.77039"
                        y3="-1.07527"
                        z3="-0.05394"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.26489"
                        y3="2.82004"
                        z3="-0.10334"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.53707"
                        y3="-1.76214"
                        z3="0.12592"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.59249"
                        y3="-2.8193"
                        z3="0.16684"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.00653"
                        y3="-1.95494"
                        z3="-0.57821"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.73561"
                        y3="-0.37584"
                        z3="1.26945"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.97267"
                        y3="4.30534"
                        z3="-0.2440"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.81584"
                        y3="2.6311"
                        z3="-0.18459"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.18775"
                        y3="-1.05486"
                        z3="0.01717"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.22271"
                        y3="0.80376"
                        z3="-0.9838"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.22627"
                        y3="0.86858"
                        z3="0.79962"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.84571"
                        y3="0.36371"
                        z3="0.02494"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.45031"
                        y3="-3.31882"
                        z3="0.16738"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.44448"
                        y3="-1.70069"
                        z3="0.81801"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.52577"
                        y3="-1.64687"
                        z3="-0.96904"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.76378"
                        y3="2.4634"
                        z3="0.81732"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.3810"
                        y3="3.91316"
                        z3="-0.15541"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.78603"
                        y3="2.37603"
                        z3="-0.97223"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.60339"
                        y3="-2.00447"
                        z3="0.15049"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.07294"
                        y3="-1.67292"
                        z3="-0.63986"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.93221"
                        y3="-2.87964"
                        z3="0.04842"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.66087"
                        y3="-2.20165"
                        z3="-1.59751"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.20805"
                        y3="0.53345"
                        z3="1.60432"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.62221"
                        y3="-1.15473"
                        z3="2.06626"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.80809"
                        y3="-0.12704"
                        z3="1.1834"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.38446"
                        y3="-4.79086"
                        z3="0.25958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C 19 H 20 N 4 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2288999999998</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/C19H20N4O2/c1-11-21-15-6-5-14(20-8-9-22(2)3)17-18(15)23(11)16-7-4-12(24)10-13(16)19(17)25/h4-7,10,20,24H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,24,25,22,16,15,18,17,20,19,13,23,12,11,10,9,8,7,14,4,5,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:45O1ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s5s7;s4s8;s9;s3s5;s1s8s12;s10;s11s15;s4;s9;s12;s6s17;s13;s18;s2s19s22;s6;s6;s15;s16;s4;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s24;s24;s24;s25;s25;s25;s2;/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-17753.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=000154479-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">000154479</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000171 0.000040 0.034866 0.009109</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.613840e-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">2069.6176621274</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.553458"
                                 y3="-1.975128"
                                 z3="0.080053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.112501"
                                 y3="-4.121288"
                                 z3="0.237022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.215245"
                                 y3="1.20587"
                                 z3="-0.048845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.523703"
                                 y3="-0.073677"
                                 z3="-0.041092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.847753"
                                 y3="3.473712"
                                 z3="-0.165925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="6.226412"
                                 y3="-0.818026"
                                 z3="-0.045909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.835503"
                                 y3="1.403734"
                                 z3="-0.075533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.151766"
                                 y3="0.405169"
                                 z3="-0.037671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.714499"
                                 y3="-0.123729"
                                 z3="0.023439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.604217"
                                 y3="2.794653"
                                 z3="-0.147582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.523063"
                                 y3="0.866707"
                                 z3="-0.077125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.756014"
                                 y3="-1.196792"
                                 z3="0.065496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.797281"
                                 y3="2.526301"
                                 z3="-0.10716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.274826"
                                 y3="-0.978092"
                                 z3="0.037934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.740777"
                                 y3="3.236988"
                                 z3="-0.186614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.77949"
                                 y3="2.283726"
                                 z3="-0.151807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.955932"
                                 y3="0.235173"
                                 z3="-0.070588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.100365"
                                 y3="-0.431404"
                                 z3="0.055162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.217665"
                                 y3="-2.534544"
                                 z3="0.137153">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.770394"
                                 y3="-1.07527"
                                 z3="-0.053937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.264887"
                                 y3="2.820036"
                                 z3="-0.103335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.537071"
                                 y3="-1.762144"
                                 z3="0.125921">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.592494"
                                 y3="-2.819301"
                                 z3="0.166841">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.006532"
                                 y3="-1.954938"
                                 z3="-0.578212">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.735612"
                                 y3="-0.375839"
                                 z3="1.26945">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.972667"
                                 y3="4.305344"
                                 z3="-0.244004">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.815835"
                                 y3="2.631104"
                                 z3="-0.184594">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="2.187749"
                                 y3="-1.054865"
                                 z3="0.017174">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="4.222715"
                                 y3="0.803761"
                                 z3="-0.9838">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
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                                 y3="0.868583"
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                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.845706"
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                                 z3="0.024942">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.450312"
                                 y3="-3.318824"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
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                                 y3="-1.700692"
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                                 id="a34"
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                                 y3="-1.646866"
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                           <atom elementType="H"
                                 id="a35"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
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                                 z3="-0.155411">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
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                                 id="a38"
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                                 y3="-2.004465"
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                           <atom elementType="H"
                                 id="a39"
                                 x3="8.072944"
                                 y3="-1.672916"
                                 z3="-0.639855">
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                                 id="a40"
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                                 y3="-2.879642"
                                 z3="0.048422">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.66087"
                                 y3="-2.201649"
                                 z3="-1.597511">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.208054"
                                 y3="0.533454"
                                 z3="1.604319">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.622212"
                                 y3="-1.154731"
                                 z3="2.066262">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.808088"
                                 y3="-0.127044"
                                 z3="1.183399">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.384463"
                                 y3="-4.790855"
                                 z3="0.25958">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2288999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N4O2/c1-11-21-15-6-5-14(20-8-9-22(2)3)17-18(15)23(11)16-7-4-12(24)10-13(16)19(17)25/h4-7,10,20,24H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,24,25,22,16,15,18,17,20,19,13,23,12,11,10,9,8,7,14,4,5,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:45O1ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s5s7;s4s8;s9;s3s5;s1s8s12;s10;s11s15;s4;s9;s12;s6s17;s13;s18;s2s19s22;s6;s6;s15;s16;s4;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s24;s24;s24;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.786135 12.817539 12.000204 5.368748 7.310199 8.237692 9.185781 9.179690 3.584277 7.809913 10.504858 10.531216 1.787324 0.000000 6.967787 6.643126 2.971677 7.765328 3.238596 11.503652 4.166066 5.398106 3.395793 4.282856 6.548584 4.798225 2.173948 5.711529 5.648367 6.617227 9.045340 3.067144 5.651638 10.201962 1.106210 4.288639 5.451010 12.568895 12.055961 6.116793 7.646817 7.834769 9.144927 9.307709 2.246628 6.697546 10.248267 10.143638 1.791819 1.787174 0.000000 6.157322 2.590595 4.671779 8.355495 6.649463 11.890772 5.865122 6.242081 3.449494 6.936290 7.686467 3.932158 5.335586 5.427680 8.236197 8.543237 9.820667 2.177773 3.426996 10.417322 5.013165 1.093783 2.169777 12.631057 12.496219 9.122163 9.616868 7.849928 10.282271 10.261483 2.489602 4.356132 10.074600 10.197113 4.594721 6.050297 4.595359 0.000000 7.559912 12.459876 10.699698 5.806045 11.186269 2.119738 9.441645 8.211341 10.918281 9.772135 7.047502 9.865730 11.665289 8.404013 8.835907 7.449884 4.573254 12.256176 10.355809 3.406951 13.141406 12.633561 11.749357 1.104794 2.667642 9.290330 6.809482 5.953923 4.590914 4.829926 13.095088 9.698095 3.910483 3.562511 13.565173 13.657956 13.485464 13.703164 0.000000 6.442645 11.115889 10.018826 5.226511 10.839690 2.181127 8.871308 7.534711 10.032684 9.435774 6.581019 8.849722 11.131554 7.453686 8.706451 7.297330 4.309813 11.300961 9.156814 2.817748 12.565207 11.523858 10.525547 1.119496 2.792596 9.339472 6.882383 5.083378 4.687678 4.683547 12.216354 8.394866 2.858496 2.888933 12.881598 13.197447 12.883367 12.566533 1.797548 0.000000 6.337666 11.095767 9.633015 4.905798 10.327431 2.123826 8.456407 7.183108 9.738725 8.935705 6.174418 8.638244 10.678543 7.230190 8.161918 6.785022 3.947947 11.030380 9.052528 2.687982 12.117015 11.338310 10.422375 1.104228 3.399799 8.748062 6.335308 4.891946 3.918384 4.593454 11.900199 8.375809 3.316332 2.293777 12.574447 12.704075 12.344137 12.389773 1.786230 1.800666 0.000000 6.371093 11.403946 8.610288 4.080494 8.756421 2.133093 7.293215 6.276242 9.085319 7.388451 4.988733 8.293860 9.380653 6.838572 6.356702 5.075393 2.822470 10.468732 9.086139 2.721153 10.854816 11.086620 10.457440 3.404865 1.103299 6.712133 4.371212 4.604849 3.273071 2.165022 11.167312 8.692262 2.952946 3.769091 11.168042 11.253764 11.441312 12.168192 3.658169 3.820268 4.235274 0.000000 6.438001 11.286303 9.388651 4.733645 9.906839 2.175154 8.170100 6.980436 9.613026 8.527603 5.889112 8.613913 10.344110 7.191276 7.678146 6.339935 3.688768 10.933498 9.152528 2.816165 11.791304 11.342992 10.522301 2.789494 1.120019 8.189451 5.821289 4.886021 4.346971 3.382118 11.746736 8.570572 2.568800 3.721602 12.012140 12.316254 12.322611 12.403936 3.113874 2.672657 3.810612 1.798579 0.000000 7.567195 12.607540 10.186378 5.424661 10.393334 2.119045 8.867912 7.771327 10.586329 9.004149 6.486756 9.688453 11.008162 8.207915 7.946102 6.628618 4.067283 11.965651 10.363706 3.414340 12.493906 12.497790 11.758185 2.662135 1.104314 8.270824 5.865269 5.814563 4.291625 3.737375 12.716185 9.845696 3.731453 4.209093 12.841193 12.910834 13.020137 13.581583 2.405021 3.103566 3.654252 1.781443 1.800525 0.000000 4.844354 0.989378 6.117427 7.566280 8.416983 10.404115 6.706894 6.292213 4.720877 8.089220 7.497012 3.950545 7.349834 4.925051 9.036756 8.768429 8.902324 4.422569 2.543098 8.966915 7.670236 3.243372 1.984667 10.803569 11.087296 10.098466 9.681243 6.713116 9.524436 9.499692 5.362823 2.432348 8.435241 8.600346 7.405257 8.770701 7.405811 3.563638 11.908094 10.494339 10.538572 11.053188 10.799030 12.160501 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H20N4O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.444409"
                                 y3="1.920731"
                                 z3="-0.024323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.120799"
                                 y3="4.276416"
                                 z3="0.082629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.462832"
                                 y3="-1.13683"
                                 z3="-0.005787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.327753"
                                 y3="-0.0696"
                                 z3="-0.084773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.196719"
                                 y3="-3.421599"
                                 z3="-0.035478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-6.059455"
                                 y3="0.508881"
                                 z3="-0.147209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.093456"
                                 y3="-1.396645"
                                 z3="-0.035049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.062842"
                                 y3="-0.442175"
                                 z3="-0.044362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.902327"
                                 y3="0.215434"
                                 z3="0.017409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.924356"
                                 y3="-2.798216"
                                 z3="-0.053545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.286362"
                                 y3="-0.965326"
                                 z3="-0.075843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.897147"
                                 y3="1.245714"
                                 z3="0.009547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.102996"
                                 y3="-2.431393"
                                 z3="-0.007197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.427354"
                                 y3="0.960562"
                                 z3="-0.020529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.399421"
                                 y3="-3.301014"
                                 z3="-0.085168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.479403"
                                 y3="-2.394171"
                                 z3="-0.096123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.744647"
                                 y3="-0.442645"
                                 z3="-0.11283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.272936"
                                 y3="0.585336"
                                 z3="0.047387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.298724"
                                 y3="2.604423"
                                 z3="0.031509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.616172"
                                 y3="0.829991"
                                 z3="-0.154415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.582018"
                                 y3="-2.659312"
                                 z3="0.019413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.649911"
                                 y3="1.935902"
                                 z3="0.068541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.659336"
                                 y3="2.950877"
                                 z3="0.06028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.883907"
                                 y3="1.588217"
                                 z3="-0.730146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.560925"
                                 y3="0.096622"
                                 z3="1.180779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.583472"
                                 y3="-4.380041"
                                 z3="-0.101833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.499086"
                                 y3="-2.788232"
                                 z3="-0.122938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.035912"
                                 y3="0.927066"
                                 z3="-0.062982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.977591"
                                 y3="-1.058005"
                                 z3="-1.004733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.994922"
                                 y3="-1.052702"
                                 z3="0.779773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.052834"
                                 y3="-0.176485"
                                 z3="0.054422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.497315"
                                 y3="3.354447"
                                 z3="0.024741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.326276"
                                 y3="1.503086"
                                 z3="0.694442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.388444"
                                 y3="1.375434"
                                 z3="-1.089619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.056104"
                                 y3="-2.244936"
                                 z3="0.928933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.746663"
                                 y3="-3.747405"
                                 z3="0.011678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.091178"
                                 y3="-2.227144"
                                 z3="-0.862454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.704244"
                                 y3="2.226099"
                                 z3="0.09154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.936237"
                                 y3="1.256926"
                                 z3="-0.788617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.856249"
                                 y3="2.539247"
                                 z3="-0.14019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.539957"
                                 y3="1.809733"
                                 z3="-1.755791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.996965"
                                 y3="-0.774475"
                                 z3="1.555489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.489388"
                                 y3="0.910527"
                                 z3="1.946862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.62055"
                                 y3="-0.202729"
                                 z3="1.096554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.36379"
                                 y3="4.913373"
                                 z3="0.073057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a45" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 20 N 4 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.2288999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N4O2/c1-11-21-15-6-5-14(20-8-9-22(2)3)17-18(15)23(11)16-7-4-12(24)10-13(16)19(17)25/h4-7,10,20,24H,8-9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,24,25,22,16,15,18,17,20,19,13,23,12,11,10,9,8,7,14,4,5,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:45O1ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s5s7;s4s8;s9;s3s5;s1s8s12;s10;s11s15;s4;s9;s12;s6s17;s13;s18;s2s19s22;s6;s6;s15;s16;s4;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s24;s24;s24;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3409805 0.1155649 0.0875313</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= 18145 NPrTT= 93250 LenC2= 14685 LenP2D= 45497.</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= 290 RedAO= T EigKep= 2.67D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 273 273 273 273 273 MxSgAt= 45 MxSgA2= 45.</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">-1103.66971675227</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1103.78699227248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117275520208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1103.84954129007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062549017589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1103.28873136700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.560809923070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.02642489792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.737693530924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.05581357927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029388681348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06680884040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010995261130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06783922113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001030380728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06789052843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051307299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06790768641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017157985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06782623458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081451829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06782545737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000777211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06782666331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001205936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06782671385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06782679043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06782679270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06782679292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06782679297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1104.06782679293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-1104.06782679</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.098770823093e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.710373628782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.437917316768e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902826530.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      275480 IEndB=      275480 NGot=  2818572288 MDV=  1928066699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1928066699 LenY=  1927982158</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=  42195 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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 2818571544 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=902564461.</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= 42195 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 1.25D+03 1.93D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 3.59D+02 3.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.43D+00 1.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 8.41D-04 2.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.39D-07 3.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.17D-11 4.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 3.87D-15 8.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.69D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 658 with 138 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 270.66 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">391.102 17.002 301.302 3.020 0.109 119.589</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">748.260 15.212 663.540 9.830 3.663 192.731</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">PT3972.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 04:04:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-18.80190 -18.74046 -14.07464 -14.01791 -13.99708 -13.99433 -9.98125 -9.98034 -9.97555 -9.97340 -9.96335 -9.94459 -9.93546 -9.93318 -9.92949 -9.92723 -9.92478 -9.92374 -9.92000 -9.91916 -9.91792 -9.91510 -9.91485 -9.91066 -9.90756 -0.98014 -0.95102 -0.92886 -0.86629 -0.84260 -0.84070 -0.78549 -0.77563 -0.71709 -0.70951 -0.69805 -0.68880 -0.68133 -0.64109 -0.63685 -0.61080 -0.60268 -0.58810 -0.57704 -0.54446 -0.53871 -0.52782 -0.51854 -0.50773 -0.48104 -0.47245 -0.44622 -0.44011 -0.43784 -0.43117 -0.42755 -0.42042 -0.41130 -0.40599 -0.39976 -0.39543 -0.39311 -0.38442 -0.38203 -0.37472 -0.36768 -0.36661 -0.35526 -0.35121 -0.35068 -0.34849 -0.34083 -0.33332 -0.32876 -0.32787 -0.32569 -0.32006 -0.31435 -0.31010 -0.29421 -0.27667 -0.24701 -0.24122 -0.22717 -0.22469 -0.20412 -0.19583 -0.17449 -0.16645</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.09777 -0.05528 -0.04940 -0.00888 -0.00112 0.02600 0.03102 0.06140 0.06888 0.08257 0.08496 0.09023 0.09713 0.09950 0.10803 0.11309 0.11734 0.12429 0.12560 0.12665 0.13336 0.13810 0.14109 0.14385 0.14458 0.15762 0.15846 0.16639 0.17053 0.17422 0.17448 0.17948 0.18107 0.18981 0.19280 0.20037 0.20261 0.21033 0.21229 0.21904 0.22191 0.22438 0.23526 0.24037 0.24240 0.24933 0.25325 0.25577 0.26281 0.26720 0.26886 0.27619 0.28410 0.28572 0.29107 0.29516 0.30100 0.30612 0.30786 0.31131 0.32036 0.32417 0.33004 0.33533 0.34010 0.34473 0.34654 0.35210 0.36081 0.36115 0.36463 0.37084 0.37609 0.37745 0.38072 0.39224 0.39434 0.39668 0.39876 0.40284 0.40935 0.41206 0.41716 0.42188 0.42989 0.43188 0.43826 0.44805 0.46986 0.47836 0.48746 0.49129 0.49242 0.49452 0.50978 0.51251 0.53191 0.54122 0.54357 0.56181 0.58076 0.58460 0.58883 0.60507 0.61134 0.61993 0.63262 0.64104 0.64725 0.65166 0.65387 0.66166 0.68060 0.68785 0.70007 0.71506 0.72142 0.73760 0.74641 0.77540 0.79119 0.80807 0.82846 0.83385 0.83829 0.84929 0.86648 0.88184 0.89347 0.89842 0.90539 0.93036 0.93899 0.94471 0.96498 0.96744 0.98088 0.98488 0.99845 1.00627 1.01932 1.02474 1.03768 1.04954 1.05249 1.06022 1.07221 1.07376 1.08662 1.10026 1.11924 1.12550 1.12720 1.13495 1.15105 1.16739 1.17309 1.18737 1.19534 1.19960 1.20723 1.24075 1.25747 1.26954 1.29321 1.33513 1.37688 1.40011 1.43424 1.46075 1.47707 1.49757 1.53446 1.57782 1.71328 1.73386 22.26960 22.43243 22.46124 22.50728 22.52295 22.56156 22.56272 22.57844 22.58735 22.61705 22.63215 22.64138 22.65652 22.67238 22.68732 22.71318 22.75014 22.77544 22.81341 31.50913 31.51553 31.55584 31.57007 41.51186 41.57071</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.332628 -0.431271 -0.312781 -0.413713 -0.060518 -0.088036 0.110254 0.048218 0.211510 -0.031326 0.318222 0.188588 0.194315 0.104363 -0.321436 -0.383753 -0.361038 -0.284653 -0.574042 -0.396274 -0.794174 -0.384202 0.299437 -0.614924 -0.615397 0.248060 0.246277 0.372886 0.235952 0.217197 0.255808 0.282800 0.193076 0.226790 0.234918 0.273041 0.235074 0.257348 0.223129 0.190784 0.228946 0.223099 0.191736 0.226066 0.362273</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O N N N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.332628 -0.068998 -0.312781 -0.040827 -0.060518 -0.088036 0.110254 0.048218 0.211510 -0.031326 0.318222 0.188588 0.194315 0.104363 -0.073376 -0.137477 0.092112 -0.028845 -0.291241 0.023592 -0.051141 -0.126854 0.299437 0.027934 0.025505</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">-4.96853258e-01 6.31668294e-01 1.91814110e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.91102143e+02 1.70023204e+01 3.01301863e+02 3.02040065e+00 1.08857237e-01 1.19589055e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0003 0.0004 0.0008 3.6279 5.9944 9.7412 23.3263 27.0275 43.0024</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">23.2159 26.7452 42.9596 61.1756 80.6149 82.3020 105.3188 149.2931 157.4297 161.4844 185.1772 193.3703 203.7238 211.2975 229.1677 243.3839 261.8853 271.1888 302.5707 311.6835 332.8581 353.7960 379.9765 381.2463 382.8368 395.1616 401.7594 421.1718 429.7207 442.9614 479.6283 492.2075 500.2002 547.5657 561.4335 601.1251 605.6371 641.1341 648.5549 653.9735 681.6873 697.9277 728.7324 746.0027 770.5833 795.1927 797.5621 802.8393 815.0054 821.0664 822.0501 846.8255 905.9064 943.6783 951.5837 956.0598 962.1552 994.5705 1016.5649 1032.7058 1033.4331 1045.2741 1059.7851 1067.4549 1082.2060 1089.9836 1103.0387 1126.8109 1134.6978 1140.3267 1164.4049 1181.4133 1212.4300 1218.0013 1228.0514 1246.6318 1259.0060 1267.9559 1271.0806 1300.8138 1306.5970 1325.5354 1336.6405 1371.1399 1385.0770 1390.6281 1396.3676 1402.2297 1418.8926 1420.2572 1443.0622 1445.8195 1461.3404 1466.5601 1467.2719 1474.0679 1475.4949 1478.2517 1480.2708 1485.0391 1487.6164 1492.2879 1514.8148 1529.5814 1563.1401 1588.0443 1607.6185 1629.5692 1660.9785 2843.5600 2854.3044 2869.7051 2956.2079 2977.8742 3003.7642 3022.5713 3031.1072 3034.0942 3053.8459 3080.7784 3087.6365 3117.8792 3122.9870 3151.2234 3168.5131 3172.2316 3204.6598 3249.5024 3583.3727</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">2.8966 3.7140 4.3869 6.0431 3.6691 3.6297 2.0426 4.3578 3.7592 6.0554 5.1252 3.8124 3.1824 1.1215 4.4105 1.3449 1.1470 3.0874 5.0962 3.9087 6.0142 2.5953 4.9629 7.7705 1.1329 8.3791 3.4155 2.6826 3.3188 5.2641 3.8566 4.0612 5.0841 5.4725 3.7375 5.9840 6.1681 3.6241 6.2266 5.5793 5.7893 4.1991 6.6526 5.8128 1.4702 2.0245 2.7832 2.3750 6.1218 1.4828 1.5367 4.8625 1.4925 5.1917 1.3419 1.3450 4.6473 2.0797 4.6243 2.4790 1.5276 1.4558 2.6346 1.7653 2.1038 1.3514 2.5572 1.8715 1.6032 1.5557 1.3263 1.6045 2.2680 2.4805 3.3597 1.6269 2.8454 2.5805 2.6785 1.2187 2.0305 1.5952 2.3238 2.6614 6.0283 1.5723 1.3416 5.9408 1.6436 1.7884 1.2571 2.6685 1.0490 1.2165 1.2152 1.0458 1.0849 1.1891 2.8798 1.0584 3.2581 1.1176 4.7204 6.6129 3.0577 6.1028 3.8982 7.1340 9.6280 1.0690 1.0569 1.0578 1.0592 1.0392 1.0975 1.0733 1.0743 1.0912 1.0984 1.1011 1.1004 1.0958 1.0915 1.0879 1.0905 1.0957 1.0933 1.0815 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0009 0.0016 0.0048 0.0133 0.0140 0.0145 0.0133 0.0572 0.0549 0.0930 0.1035 0.0840 0.0778 0.0295 0.1365 0.0469 0.0463 0.1338 0.2749 0.2237 0.3926 0.1914 0.4222 0.6654 0.0978 0.7709 0.3248 0.2804 0.3611 0.6086 0.5227 0.5797 0.7495 0.9667 0.6941 1.2740 1.3330 0.8777 1.5431 1.4059 1.5851 1.2051 2.0815 1.9060 0.5144 0.7543 1.0431 0.9019 2.3958 0.5890 0.6119 2.0544 0.7216 2.7240 0.7159 0.7243 2.5348 1.2120 2.8156 1.5577 0.9612 0.9371 1.7434 1.1851 1.4517 0.9460 1.8331 1.4001 1.2162 1.1919 1.0595 1.3195 1.9643 2.1681 2.9853 1.4897 2.6573 2.4444 2.5497 1.2150 2.0423 1.6514 2.4462 2.9479 6.8139 1.7914 1.5412 6.8823 1.9495 2.1254 1.5423 3.2866 1.3198 1.5416 1.5414 1.3388 1.3916 1.5310 3.7178 1.3752 4.2481 1.4664 6.3819 9.1157 4.4019 9.0678 5.9359 11.1617 15.6500 5.0929 5.0730 5.1326 5.4538 5.4296 5.8341 5.7771 5.8152 5.9187 6.0355 6.1572 6.1807 6.2761 6.2722 6.3649 6.4506 6.4965 6.6153 6.7286 8.0652</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.1360 0.5643 0.3152 0.6367 0.8558 0.4686 1.7825 0.0871 0.6019 0.5490 3.3237 0.4006 1.3493 1.7582 2.4771 0.4723 0.2827 0.5726 0.1503 22.7702 14.6579 4.8547 4.8919 1.2925 140.8155 1.2659 2.1302 1.4372 3.2558 7.5456 6.1590 16.1806 7.2985 3.7567 9.4172 15.7315 8.9481 3.9483 7.7850 0.0958 22.5315 10.7797 10.7277 0.5055 43.7399 0.7287 55.6303 7.1593 49.8051 2.9355 62.3287 9.1323 22.8486 2.7972 0.0311 1.1013 6.2274 15.3716 0.3129 42.7122 14.8348 2.6806 8.0637 1.5864 46.7826 6.2884 1.3846 51.6423 259.6006 4.5132 40.1592 14.3551 10.6905 20.7541 156.1331 4.9398 32.5676 10.9101 63.8832 4.0354 37.2176 43.6874 22.4927 3.9637 28.2346 1.9644 2.7757 38.7955 13.7205 30.4091 13.0350 6.0072 16.8079 92.1854 36.8098 19.8383 66.7631 27.7296 111.0087 22.7701 78.2652 58.3375 18.4917 332.9325 93.0512 29.6064 375.5840 27.3391 145.6035 67.6081 67.4266 214.3934 72.5561 29.9500 15.8970 43.7109 49.4902 36.1328 15.5678 29.2397 60.2276 7.1546 12.6676 4.6654 3.1082 18.8255 5.5495 60.6589 58.6825</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <scalar cmlx:templateRef="molmass"
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                             dictRef="cc:molmass">336.15863</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="129">33.40 38.48 61.81 88.02 115.99 118.41 151.53 214.80 226.51 232.34 266.43 278.22 293.11 304.01 329.72 350.17 376.79 390.18 435.33 448.44 478.91 509.03 546.70 548.53 550.82 568.55 578.04 605.97 618.27 637.32 690.08 708.18 719.68 787.82 807.78 864.88 871.38 922.45 933.12 940.92 980.79 1004.16 1048.48 1073.33 1108.70 1144.10 1147.51 1155.11 1172.61 1181.33 1182.75 1218.39 1303.40 1357.74 1369.11 1375.56 1384.33 1430.96 1462.61 1485.83 1486.88 1503.91 1524.79 1535.83 1557.05 1568.24 1587.02 1621.23 1632.57 1640.67 1675.32 1699.79 1744.41 1752.43 1766.89 1793.62 1811.43 1824.30 1828.80 1871.58 1879.90 1907.15 1923.13 1972.76 1992.81 2000.80 2009.06 2017.49 2041.47 2043.43 2076.24 2080.21 2102.54 2110.05 2111.07 2120.85 2122.91 2126.87 2129.78 2136.64 2140.35 2147.07 2179.48 2200.72 2249.01 2284.84 2313.00 2344.58 2389.77 4091.24 4106.70 4128.86 4253.32 4284.49 4321.74 4348.80 4361.08 4365.38 4393.80 4432.55 4442.41 4485.93 4493.28 4533.90 4558.78 4564.13 4610.78 4675.30 5155.67</array>
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                             units="nonsi:hartree">-1103.761231</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
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               </property>
               <property>
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                             dataType="xsd:string"
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               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1001</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3885 -2.8808 -1.3065</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.0630 -8.8133 -11.2497 -3.3885 -2.8808 -1.3065</array>
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                        z3="-0.639855"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.932214"
                        y3="-2.879642"
                        z3="0.048422"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.66087"
                        y3="-2.201649"
                        z3="-1.597511"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.208054"
                        y3="0.533454"
                        z3="1.604319"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.622212"
                        y3="-1.154731"
                        z3="2.066262"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.808088"
                        y3="-0.127044"
                        z3="1.183399"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.384463"
                        y3="-4.790855"
                        z3="0.25958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.2288999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20N4O2/c1-11-21-15-6-5-14(20-8-9-22(2)3)17-18(15)23(11)16-7-4-12(24)10-13(16)19(17)25/h4-7,10,20,24H,8-9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,24,25,22,16,15,18,17,20,19,13,23,12,11,10,9,8,7,14,4,5,6,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,25.1/rA:45O1ONNN2NC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s3;s5s7;s4s8;s9;s3s5;s1s8s12;s10;s11s15;s4;s9;s12;s6s17;s13;s18;s2s19s22;s6;s6;s15;s16;s4;s17;s17;s18;s19;s20;s20;s21;s21;s21;s22;s24;s24;s24;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
