<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000045903</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.7770"
                        y3="-1.3715"
                        z3="0.5174"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.5684"
                        y3="-0.1637"
                        z3="0.3770"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.9816"
                        y3="-0.3422"
                        z3="-1.9232"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8040"
                        y3="-0.5271"
                        z3="-0.3532"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7140"
                        y3="0.5390"
                        z3="-0.2656"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6103"
                        y3="-0.3267"
                        z3="-0.6558"/>
                  <atom elementType="C" id="a7" x3="2.9530" y3="0.0332" z3="0.1103"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.1880"
                        y3="-0.2834"
                        z3="1.7873"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0711"
                        y3="0.2679"
                        z3="0.0304"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.8093"
                        y3="-1.0552"
                        z3="0.0048"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2260"
                        y3="-1.8416"
                        z3="-0.1520"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4783"
                        y3="-1.0613"
                        z3="0.2299"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3068"
                        y3="1.8682"
                        z3="-0.4650"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5606"
                        y3="-2.1082"
                        z3="0.1390"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4280"
                        y3="1.3299"
                        z3="-0.0419"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9811"
                        y3="1.3340"
                        z3="0.1180"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.8928"
                        y3="1.0778"
                        z3="2.3939"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.1630"
                        y3="-0.8440"
                        z3="-0.2569"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.2245"
                        y3="2.9150"
                        z3="-0.3742"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.3157"
                        y3="-2.4562"
                        z3="0.1663"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.5591"
                        y3="2.6485"
                        z3="-0.0832"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.7817"
                        y3="1.5413"
                        z3="-0.3037"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.6492"
                        y3="0.4544"
                        z3="-0.4113"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.6383"
                        y3="-1.6281"
                        z3="-0.5880"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.3273"
                        y3="-0.9435"
                        z3="1.9298"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.9979"
                        y3="-0.7499"
                        z3="2.3628"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.5228"
                        y3="-2.6682"
                        z3="-0.2192"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.2747"
                        y3="2.1211"
                        z3="-0.6958"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.8802"
                        y3="-3.1351"
                        z3="0.2952"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.7605"
                        y3="2.1840"
                        z3="0.0339"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.0302"
                        y3="1.1648"
                        z3="0.3495"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.7701"
                        y3="1.7309"
                        z3="2.3629"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.0767"
                        y3="1.5901"
                        z3="1.8832"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.6057"
                        y3="0.9625"
                        z3="3.4443"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.8530"
                        y3="-1.6791"
                        z3="-0.3430"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.8968"
                        y3="3.9387"
                        z3="-0.5304"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.1004"
                        y3="-3.1885"
                        z3="-0.0543"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.9851"
                        y3="-2.6340"
                        z3="1.1941"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.4896"
                        y3="-2.6618"
                        z3="-0.5218"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.2726"
                        y3="3.4643"
                        z3="-0.0112"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.1600"
                        y3="2.5521"
                        z3="-0.4253"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.7031"
                        y3="0.6191"
                        z3="-0.6153"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.9906"
                        y3="-0.2081"
                        z3="-2.0117"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.6507"
                        y3="-1.7827"
                        z3="-0.2047"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.3223"
                        y3="-2.5350"
                        z3="-1.1133"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.6539"
                        y3="-0.7818"
                        z3="-1.2819"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</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/C21H22N2O/c1-4-23(19-12-8-5-9-15(19)2)21(22)18-13-14-20(24-3)17-11-7-6-10-16(17)18/h5-14,22H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,24,8,23,19,21,22,18,13,16,15,11,14,10,5,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s2;s2;s5;s7;s4;s1s9;s5;s11s12;s7;s9;s8;s10;s13;s10;s16s19;s15;s18s22;s1;s8;s8;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;s3;s24;s24;s24;/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-12235.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=000045903.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000045903</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 14 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 2 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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 1 2 2 2 3 3 4 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">12 24 6 7 8 6 43 5 6 11 9 13 10 15 17 25 26 12 16 18 20 14 27 14 19 28 29 22 30 21 31 32 33 34 23 35 21 36 37 38 39 40 23 41 42 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.3658 1.4246 1.4182 1.4237 1.4656 1.3208 1.0217 1.4044 1.4601 1.3952 1.4152 1.4044 1.3889 1.3893 1.5192 1.094 1.0976 1.4044 1.4044 1.3948 1.4942 1.3917 1.0873 1.3951 1.3951 1.0874 1.0868 1.3949 1.0866 1.3952 1.0876 1.0941 1.0905 1.095 1.395 1.0867 1.3917 1.0862 1.0958 1.0942 1.0946 1.0862 1.3948 1.0861 1.086 1.0935 1.0947 1.0945</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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">12 6 6 7 6 5 5 6 4 4 9 2 2 3 2 2 10 2 2 2 17 17 25 5 5 12 7 7 18 4 4 14 1 1 9 5 5 19 11 11 12 7 7 22 9 9 21 8 8 8 32 32 33 10 10 23 13 13 21 10 10 10 37 37 38 16 16 19 15 15 23 18 18 22 1 1 1 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">24 7 8 8 43 6 11 11 9 13 13 3 4 4 10 15 15 17 25 26 25 26 26 12 16 16 18 20 20 14 27 27 9 14 14 19 28 28 12 29 29 22 30 30 21 31 31 32 33 34 33 34 34 23 35 35 21 36 36 37 38 39 38 39 39 19 40 40 23 41 41 22 42 42 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">116.9003 122.4453 121.0675 116.3575 111.0515 122.4366 120.6797 116.8837 119.2739 121.4487 119.2774 120.6814 121.2809 118.0058 120.3608 118.8223 120.8168 111.191 112.2608 110.3486 109.6177 108.3507 104.8196 119.2781 119.2739 121.448 119.6003 121.5273 118.8724 120.0461 120.7793 119.1746 121.3687 117.9525 120.6788 120.6776 121.6986 117.6237 120.0435 119.5426 120.4139 119.591 121.0603 119.3477 120.6797 121.3467 117.9726 111.5744 112.2925 109.8538 107.8398 107.4729 107.6064 119.9959 120.9794 119.0247 120.0494 119.9591 119.9915 111.6109 110.7138 110.9458 107.2702 106.7606 109.3859 120.042 119.96 119.9979 119.9976 120.0054 119.9969 119.9983 120.0105 119.9913 108.2533 110.3065 111.1778 108.5626 108.5628 109.9061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">24 24 12 12 12 7 7 8 8 6 6 8 8 6 6 6 7 7 7 43 43 6 6 11 11 5 5 11 11 5 5 6 6 4 4 13 13 4 4 9 9 2 2 15 15 2 2 10 10 2 2 2 25 25 25 26 26 26 5 5 16 16 5 5 12 12 7 7 20 20 7 7 7 18 18 18 4 4 27 27 1 1 9 9 5 5 28 28 7 7 30 30 9 9 31 31 10 10 35 35 13 13 36 36 15 15 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">12 12 24 24 24 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 5 5 5 5 6 6 6 6 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 17 17 17 17 17 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 14 14 14 14 14 14 14 14 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">9 14 44 45 46 3 4 3 4 10 15 10 15 17 25 26 17 25 26 2 4 9 13 9 13 2 3 2 3 14 27 14 27 12 16 12 16 19 28 19 28 18 20 18 20 22 30 22 30 32 33 34 32 33 34 32 33 34 1 14 1 14 21 31 21 31 23 35 23 35 37 38 39 37 38 39 12 29 12 29 11 29 11 29 21 36 21 36 23 41 23 41 19 40 19 40 22 42 22 42 16 40 16 40 18 42 18 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">90.002 -89.992 -175.6627 65.6867 -56.5014 2.0973 -179.9973 -173.6103 4.2952 -89.9976 89.9869 85.8994 -94.1161 -95.4574 27.7579 144.2825 88.5849 -148.1998 -31.6753 -1.0684 -179.0409 179.9354 -0.0783 0.0072 179.9934 92.112 -89.9282 -87.9572 90.0026 -0.003 -179.9852 -179.9351 0.0826 -0.0089 180.0 -179.9954 0.0135 179.9975 0.1073 -0.0162 -179.9065 179.9984 -0.0468 0.0142 179.969 -179.9945 -0.3568 -0.01 179.6277 -61.2499 59.9588 179.6684 174.0333 -64.758 54.9516 60.185 -178.6063 -58.8967 -179.9873 0.0066 0.0036 179.9975 -0.0072 -179.6224 -179.9981 0.3867 -0.0158 179.9414 -179.9718 -0.0146 173.8714 -66.7095 54.9402 -6.1735 113.2456 -125.1047 0.0005 -179.9386 179.983 0.044 179.9917 -0.0698 -0.0023 179.9362 0.0125 179.9887 179.9071 -0.1167 0.0074 179.9123 -179.6366 0.2683 0.0034 -179.9089 179.6313 -0.2809 0.0133 -179.9854 -179.9447 0.0567 -0.0059 179.9063 -179.9821 -0.0699 -0.0091 179.9896 -179.914 0.0847</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 90670 LenC2= 15413 LenP2D= 48622.</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= 284 RedAO= T EigKep= 2.32D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 36 out of a maximum of 246</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="132">0.00051 0.00152 0.00361 0.00547 0.00672 0.01236 0.01410 0.01627 0.01688 0.01766 0.01851 0.01944 0.01982 0.02047 0.02059 0.02093 0.02098 0.02111 0.02117 0.02154 0.02157 0.02159 0.02164 0.02167 0.02170 0.02172 0.02190 0.02207 0.02220 0.02269 0.02312 0.02333 0.02847 0.03328 0.04079 0.04520 0.05531 0.05625 0.05774 0.07258 0.07347 0.09790 0.10112 0.10738 0.13092 0.14735 0.15096 0.15381 0.15833 0.15926 0.15953 0.15994 0.15999 0.16001 0.16002 0.16006 0.16021 0.16029 0.16061 0.16079 0.16178 0.16250 0.16391 0.16529 0.17391 0.21206 0.21970 0.21989 0.22060 0.22368 0.22684 0.23117 0.23384 0.23962 0.24383 0.24574 0.24580 0.24823 0.24977 0.25233 0.26712 0.30184 0.31159 0.32105 0.32729 0.33579 0.33970 0.34203 0.34238 0.34261 0.34367 0.34407 0.34430 0.34577 0.34765 0.34950 0.34981 0.35119 0.35144 0.35163 0.35223 0.35239 0.35260 0.35265 0.35274 0.35315 0.35861 0.36402 0.37502 0.39220 0.40419 0.41496 0.41879 0.42213 0.42513 0.43333 0.43951 0.44096 0.44383 0.45506 0.45595 0.45903 0.46048 0.46274 0.46430 0.46569 0.46968 0.47176 0.51057 0.51966 0.58783 0.63503</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.72115050D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00066118 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="236">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 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</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">0.000038 0.000006 0.004316 0.000661</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.667482e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 2 2 2 3 3 4 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">12 24 6 7 8 6 43 5 6 11 9 13 10 15 17 25 26 12 16 18 20 14 27 14 19 28 29 22 30 21 31 32 33 34 23 35 21 36 37 38 39 40 23 41 42 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4026 1.4641 1.4191 1.4519 1.4886 1.3191 1.043 1.4451 1.5073 1.3967 1.4479 1.435 1.4277 1.4148 1.5419 1.102 1.111 1.4441 1.4316 1.4178 1.5177 1.4268 1.0949 1.3996 1.3968 1.0949 1.0934 1.4124 1.0953 1.3973 1.0934 1.1043 1.1033 1.106 1.4135 1.0967 1.4292 1.0958 1.1031 1.1059 1.1058 1.0956 1.4128 1.0953 1.0957 1.0998 1.1074 1.1071</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">12 6 6 7 6 5 5 6 4 4 9 2 2 3 2 2 10 2 2 2 17 17 25 5 5 12 7 7 18 4 4 14 1 1 9 5 5 19 11 11 12 7 7 22 9 9 21 8 8 8 32 32 33 10 10 23 13 13 21 10 10 10 37 37 38 16 16 19 15 15 23 18 18 22 1 1 1 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">24 7 8 8 43 6 11 11 9 13 13 3 4 4 10 15 15 17 25 26 25 26 26 12 16 16 18 20 20 14 27 27 9 14 14 19 28 28 12 29 29 22 30 30 21 31 31 32 33 34 33 34 34 23 35 35 21 36 36 37 38 39 38 39 39 19 40 40 23 41 41 22 42 42 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">117.5336 118.2691 123.7813 116.3558 112.8799 121.9138 119.1335 118.8799 119.6029 122.2804 118.0925 125.8544 117.0296 117.1159 120.2592 119.2419 120.4952 114.1928 107.6302 108.872 109.8833 108.9714 107.0471 118.9031 119.7539 121.3326 118.0447 121.1338 120.8131 122.0527 118.772 119.171 114.9169 124.4246 120.6545 121.1765 118.4746 120.3339 119.6091 118.9975 121.3929 120.6197 118.596 120.7825 120.5818 118.3754 121.0395 111.4367 110.9227 109.5783 108.7903 107.8785 108.1272 121.4634 118.8915 119.6444 120.3409 120.0126 119.6448 110.9517 111.7843 111.0076 107.9051 108.2069 106.8019 120.0409 120.1362 119.8193 119.4321 120.1273 120.4404 119.9424 119.8901 120.1669 105.1813 111.2401 111.1704 109.7772 109.7948 109.5917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">24 24 12 12 12 7 7 8 8 6 6 8 8 6 6 6 7 7 7 43 43 6 6 11 11 5 5 11 11 5 5 6 6 4 4 13 13 4 4 9 9 2 2 15 15 2 2 10 10 2 2 2 25 25 25 26 26 26 5 5 16 16 5 5 12 12 7 7 20 20 7 7 7 18 18 18 4 4 27 27 1 1 9 9 5 5 28 28 7 7 30 30 9 9 31 31 10 10 35 35 13 13 36 36 15 15 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">12 12 24 24 24 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 5 5 5 5 6 6 6 6 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 17 17 17 17 17 17 17 17 17 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 14 14 14 14 14 14 14 14 19 19 19 19 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">9 14 44 45 46 3 4 3 4 10 15 10 15 17 25 26 17 25 26 2 4 9 13 9 13 2 3 2 3 14 27 14 27 12 16 12 16 19 28 19 28 18 20 18 20 22 30 22 30 32 33 34 32 33 34 32 33 34 1 14 1 14 21 31 21 31 23 35 23 35 37 38 39 37 38 39 12 29 12 29 11 29 11 29 21 36 21 36 23 41 23 41 19 40 19 40 22 42 22 42 16 40 16 40 18 42 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">178.4589 -0.8074 -179.7289 61.4801 -60.9533 -0.6835 179.3249 -165.742 14.2665 -80.6556 100.0405 85.5072 -93.7967 -125.9928 -3.7165 111.987 68.6875 -169.0362 -53.3327 0.8057 -179.2027 179.0545 0.8761 2.1947 -175.9837 70.684 -109.3084 -112.4485 67.5592 -2.155 177.0895 -179.111 0.1335 -0.6566 -179.4984 177.5978 -1.244 178.9356 0.3422 0.7309 -177.8625 -178.775 2.2704 0.5201 -178.4345 178.8169 -1.6634 -0.4853 179.0344 -59.5527 61.8187 -178.8733 179.4121 -59.2166 60.0914 62.413 -176.2157 -56.9076 179.7124 -0.9911 -1.4648 177.8317 0.7198 -179.9353 -178.0931 1.2517 -0.1529 -179.8602 178.8051 -0.9021 179.472 -60.0271 59.1121 0.5463 121.0472 -119.8136 0.514 -179.745 -178.7276 1.0134 -179.6827 0.5827 1.0908 -178.6438 0.3237 -179.2068 178.8911 -0.6393 0.0684 179.914 -179.4408 0.4049 0.3498 179.6614 -178.9774 0.3341 -0.2559 -179.9716 179.4492 -0.2666 -0.8811 179.8052 178.6511 -0.6627 0.2987 -179.9863 -179.5464</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.7770"
                                 y3="-1.3715"
                                 z3="0.5174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.5684"
                                 y3="-0.1637"
                                 z3="0.3770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.9816"
                                 y3="-0.3422"
                                 z3="-1.9232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.8040"
                                 y3="-0.5271"
                                 z3="-0.3532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7140"
                                 y3="0.5390"
                                 z3="-0.2656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.6103"
                                 y3="-0.3267"
                                 z3="-0.6558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.9530" y3="0.0332" z3="0.1103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.1880"
                                 y3="-0.2834"
                                 z3="1.7873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.0711"
                                 y3="0.2679"
                                 z3="0.0304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.8093"
                                 y3="-1.0552"
                                 z3="0.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2260"
                                 y3="-1.8416"
                                 z3="-0.1520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4783"
                                 y3="-1.0613"
                                 z3="0.2299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.3068"
                                 y3="1.8682"
                                 z3="-0.4650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.5606"
                                 y3="-2.1082"
                                 z3="0.1390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4280"
                                 y3="1.3299"
                                 z3="-0.0419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.9811"
                                 y3="1.3340"
                                 z3="0.1180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.8928"
                                 y3="1.0778"
                                 z3="2.3939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.1630"
                                 y3="-0.8440"
                                 z3="-0.2569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.2245"
                                 y3="2.9150"
                                 z3="-0.3742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.3157"
                                 y3="-2.4562"
                                 z3="0.1663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.5591"
                                 y3="2.6485"
                                 z3="-0.0832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.7817"
                                 y3="1.5413"
                                 z3="-0.3037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.6492"
                                 y3="0.4544"
                                 z3="-0.4113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.6383"
                                 y3="-1.6281"
                                 z3="-0.5880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3273"
                                 y3="-0.9435"
                                 z3="1.9298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.9979"
                                 y3="-0.7499"
                                 z3="2.3628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.5228"
                                 y3="-2.6682"
                                 z3="-0.2192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.2747"
                                 y3="2.1211"
                                 z3="-0.6958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.8802"
                                 y3="-3.1351"
                                 z3="0.2952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.7605"
                                 y3="2.1840"
                                 z3="0.0339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.0302"
                                 y3="1.1648"
                                 z3="0.3495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.7701"
                                 y3="1.7309"
                                 z3="2.3629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.0767"
                                 y3="1.5901"
                                 z3="1.8832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.6057"
                                 y3="0.9625"
                                 z3="3.4443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.8530"
                                 y3="-1.6791"
                                 z3="-0.3430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.8968"
                                 y3="3.9387"
                                 z3="-0.5304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.1004"
                                 y3="-3.1885"
                                 z3="-0.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.9851"
                                 y3="-2.6340"
                                 z3="1.1941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.4896"
                                 y3="-2.6618"
                                 z3="-0.5218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.2726"
                                 y3="3.4643"
                                 z3="-0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.1600"
                                 y3="2.5521"
                                 z3="-0.4253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.7031"
                                 y3="0.6191"
                                 z3="-0.6153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.9906"
                                 y3="-0.2081"
                                 z3="-2.0117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.6507"
                                 y3="-1.7827"
                                 z3="-0.2047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.3223"
                                 y3="-2.5350"
                                 z3="-1.1133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.6539"
                                 y3="-0.7818"
                                 z3="-1.2819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22N2O/c1-4-23(19-12-8-5-9-15(19)2)21(22)18-13-14-20(24-3)17-11-7-6-10-16(17)18/h5-14,22H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,24,8,23,19,21,22,18,13,16,15,11,14,10,5,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s2;s2;s5;s7;s4;s1s9;s5;s11s12;s7;s9;s8;s10;s13;s10;s16s19;s15;s18s22;s1;s8;s8;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 6.460851 0.000000 6.338569 2.380571 0.000000 4.153996 2.508692 2.384839 0.000000 3.693923 3.417729 3.284876 1.404401 0.000000 5.611685 1.418168 1.320760 1.460127 2.510789 0.000000 7.867135 1.423733 2.857003 3.826724 4.709355 2.490920 0.000000 6.194984 1.465598 3.716701 2.934143 3.648609 2.510846 2.455156 0.000000 2.415553 4.672405 4.540171 2.432882 1.415214 3.791718 6.029200 4.640104 0.000000 8.607401 2.440274 3.495918 4.657208 5.755122 3.346746 1.388882 3.262544 7.006508 0.000000 3.643994 3.302099 3.202944 1.395162 2.432757 2.433256 4.587779 3.466449 2.808497 5.098751 0.000000 1.365834 5.128012 5.004363 2.788773 2.432948 4.247441 6.524864 4.980460 1.404416 7.291078 2.414036 0.000000 4.847995 3.619994 3.499856 2.450055 1.404402 2.920490 4.673766 3.990772 2.432927 5.911130 3.723857 3.712178 0.000000 2.366082 4.570160 4.463027 2.414080 2.808576 3.722910 5.914914 4.483167 2.432746 6.457743 1.391730 1.395147 4.212907 0.000000 8.656350 2.421659 3.509997 4.631974 5.207276 3.325753 1.389324 3.311542 6.585695 2.415838 5.632961 7.313596 4.784048 6.907719 0.000000 2.848281 5.753880 5.621791 3.712100 2.432882 4.943445 7.055061 5.667640 1.404401 8.149320 4.212827 2.450059 2.788752 3.723842 7.410826 0.000000 6.454995 2.462853 4.545507 3.605744 3.762798 3.369436 3.248144 1.519201 4.685571 4.331681 4.415180 5.325895 3.692734 5.211635 3.524757 5.385189 0.000000 9.984057 3.712922 4.529069 5.976185 7.014691 4.599326 2.405913 4.504848 8.313800 1.394846 6.467266 8.657728 7.018379 7.836385 2.789676 9.407380 5.380954 0.000000 5.067967 4.942548 4.825747 3.723750 2.432649 4.315554 5.945252 5.152378 2.808482 7.232764 4.865349 4.212827 1.395066 5.060521 5.879942 2.414014 4.555792 8.289692 0.000000 8.172615 2.890157 3.779289 4.578563 5.869893 3.539747 2.516307 3.446129 6.944811 1.494163 4.594136 6.936009 6.361327 5.886659 3.793483 8.222605 4.829265 2.488133 7.735357 0.000000 4.243159 5.866132 5.740021 4.212827 2.808497 5.153987 7.020305 5.884706 2.432757 8.247330 5.060542 3.723866 2.414020 4.865447 7.110554 1.395162 5.331279 9.396955 1.391711 8.566393 0.000000 10.026333 3.700767 4.539946 5.956574 6.572684 4.584100 2.406222 4.540539 7.962389 2.789722 6.896338 8.676742 6.099403 8.211224 1.394895 8.775390 4.755567 2.416037 7.139948 4.283697 8.416856 0.000000 10.625537 4.201951 4.970604 6.527672 7.365127 5.104940 2.778304 5.027971 8.733471 2.416043 7.253084 9.274683 7.098426 8.618037 2.415923 9.684861 5.557078 1.395017 8.249308 3.774975 9.471775 1.394807 0.000000 1.424637 7.417022 6.874545 4.963647 4.494485 6.383043 8.778267 7.351778 3.250808 9.483500 4.438927 2.378197 5.567866 3.198634 9.552266 3.466812 7.672606 10.834783 5.686783 9.023793 4.781966 10.895060 11.479359 0.000000 5.313373 2.135323 3.954147 2.581728 3.344323 2.673174 3.340483 1.094003 4.077295 3.980255 2.748311 4.169668 4.038689 3.592138 4.320913 5.199225 2.149612 5.308065 5.167990 3.785331 5.662044 5.568162 5.979757 6.511250 0.000000 7.049196 2.114593 4.423673 3.908573 4.727362 3.349101 2.568894 1.097616 5.671928 2.989070 4.231969 5.885151 5.076607 5.250732 3.486164 6.717902 2.136048 4.109689 6.225056 3.077770 6.957894 4.484346 4.741093 8.233469 1.736627 0.000000 4.508018 3.316789 3.252247 2.163640 3.421585 2.637642 4.414444 3.555299 3.895743 4.628070 1.087324 3.393936 4.610206 2.143487 5.623616 5.300108 4.781708 5.971386 5.838830 3.863630 6.124125 6.772352 6.919618 5.233179 2.883654 4.086628 0.000000 5.825875 3.125417 3.025334 2.722223 2.181673 2.603181 3.927744 3.753252 3.432429 5.220994 4.111409 4.609517 1.087409 4.879468 3.842339 3.875461 3.463781 6.209109 2.129653 5.880975 3.382412 5.104615 6.160472 6.544947 4.080190 4.770994 4.819346 0.000000 2.599521 5.350323 5.256909 3.395982 3.895322 4.579858 6.640673 5.187370 3.418621 7.011400 2.146976 2.159313 5.299670 1.086769 7.735842 4.606108 6.032296 8.381350 6.122234 6.234316 5.835591 8.996228 9.280858 3.264691 4.214627 5.810336 2.457628 5.949651 0.000000 8.348009 2.655281 3.657378 4.495061 4.776701 3.376783 2.160748 3.411045 6.138323 3.404885 5.668527 7.035127 4.109934 6.837261 1.086641 6.795494 3.206491 3.876255 5.054813 4.675172 6.337730 2.147623 3.396219 9.244388 4.392739 3.822709 5.864125 3.122316 7.757487 0.000000 2.554431 6.731062 6.601360 4.606200 3.430329 5.920341 8.066549 6.544506 2.178148 9.120525 4.874616 2.716288 3.875808 4.105577 8.468861 1.087581 6.266504 10.406936 3.385099 9.099409 2.133713 9.840823 10.730008 3.008153 5.970350 7.557357 5.944070 4.962050 4.807763 7.863420 0.000000 7.476314 2.752088 4.825985 4.370555 4.524223 3.832937 3.058700 2.174295 5.569393 4.181068 5.297555 6.315993 4.181290 6.199950 2.948304 6.186550 1.094146 5.000523 4.985041 4.974509 5.935130 4.026964 4.936907 8.653039 3.069473 2.491237 5.592559 3.699880 7.041209 2.571076 7.114656 0.000000 5.847640 2.751295 4.363635 3.203069 2.988103 3.225736 3.720244 2.180410 3.884550 4.945533 4.197098 4.733006 2.739609 4.865697 3.873619 4.432523 1.090543 6.031195 3.485217 5.459983 4.266847 5.188635 6.132479 7.008913 2.546390 3.065392 4.786711 2.656442 5.795905 3.312916 5.349163 1.765656 0.000000 6.556505 3.406383 5.536569 4.315920 4.395875 4.298009 4.181982 2.153367 5.065179 5.115108 4.914415 5.577382 4.445287 5.511775 4.500439 5.678117 1.095016 6.142581 5.138407 5.456821 5.712391 5.641054 6.368729 7.871352 2.450317 2.457677 5.279842 4.388381 6.233671 4.214980 6.432891 1.765132 1.763734 0.000000 10.669199 4.601373 5.292908 6.755950 7.885775 5.423351 3.398154 5.314921 9.141652 2.164931 7.083440 9.369261 7.991305 8.438312 3.876257 10.295670 6.300373 1.086695 9.292617 2.702066 10.362589 3.394143 2.144300 11.494025 6.019974 4.800684 6.453253 7.219051 8.876712 4.962777 11.269932 5.968255 7.000663 6.989696 0.000000 6.131204 5.446161 5.343331 4.600976 3.414893 4.949234 6.259711 5.719602 3.894644 7.601648 5.831383 5.298981 2.153914 6.119945 5.949619 3.398410 4.951580 8.531694 1.086162 8.279510 2.151243 7.099386 8.312439 6.707563 5.902125 6.747019 6.755431 2.441769 7.189391 5.008777 4.276323 5.166403 3.903343 5.560442 9.573620 0.000000 9.079458 3.968181 4.617480 5.587981 6.909859 4.553295 3.423882 4.507013 7.961425 2.153880 5.494927 7.876703 7.414628 6.750802 4.568174 9.262469 5.872282 2.582024 8.795420 1.095756 9.630127 4.785120 3.974538 9.877346 4.817983 4.026121 4.655307 6.909767 6.989548 5.537767 10.123346 5.955976 6.540572 6.456309 2.330932 9.326846 0.000000 7.893163 2.962613 4.357054 4.603308 5.854929 3.792814 2.879168 3.017743 6.815628 2.141576 4.491464 6.721503 6.437610 5.669611 4.175687 8.088940 4.426590 3.170607 7.771158 1.094204 8.506636 4.785844 4.383258 8.862886 3.234648 2.426985 3.782056 6.067042 5.954903 4.960810 8.910065 4.679174 5.174618 4.864130 3.391071 8.367033 1.763481 0.000000 7.453072 2.810152 3.101376 3.928507 5.289708 3.000403 2.806655 3.561305 6.309473 2.144780 3.822978 6.224346 5.910734 5.123246 4.128507 7.631888 5.003567 3.243707 7.303781 1.094621 8.060920 4.792425 4.439142 8.193636 3.693026 3.495432 3.027567 5.527003 5.452179 4.885076 8.482301 5.304242 5.448373 5.693380 3.508579 7.925098 1.758023 1.786227 0.000000 4.890685 6.886971 6.764008 5.299002 3.894680 6.215296 7.999782 6.862799 3.415012 9.259765 6.119981 4.601097 3.398447 5.831489 7.990985 2.154029 6.177479 10.375566 2.151328 9.626325 1.086184 9.260877 10.376015 5.303807 6.659975 7.919250 7.191093 4.272712 6.751647 7.148825 2.447808 6.719766 5.100763 6.480532 11.361885 2.477711 10.694332 9.555952 9.138772 0.000000 10.725078 4.573712 5.299029 6.712374 7.164492 5.388914 3.391544 5.358399 8.554311 3.875821 7.756306 9.386489 6.502984 9.035734 2.154203 9.237892 5.322635 3.400274 7.393588 5.369777 8.726341 1.086100 2.154033 11.580321 6.412543 5.354959 7.719341 5.458470 9.874623 2.470620 10.313345 4.465406 5.665206 6.184034 4.288365 7.192505 5.849349 5.852203 5.858763 9.485649 0.000000 11.706331 5.287966 5.947290 7.598620 8.424742 6.165905 3.864327 6.083036 9.801799 3.400277 8.315066 10.353696 8.108103 9.686241 3.400045 10.733170 6.559366 2.154303 9.221243 4.641427 10.474461 2.153909 1.086024 12.544354 7.040602 5.734296 7.948388 7.138079 10.332602 4.291208 11.785540 5.868583 7.148043 7.333250 2.465470 9.218744 4.646137 5.261189 5.341033 11.354563 2.480675 0.000000 7.317804 2.426131 1.021712 3.265298 4.163062 1.938494 2.342504 3.883586 5.478828 2.844560 4.058734 5.971732 4.192392 5.380456 2.882998 6.524944 4.718900 3.680735 5.495655 3.399048 6.532874 3.710513 4.047906 7.889451 4.340830 4.407930 3.947446 3.505474 6.133010 3.240273 7.533376 4.790143 4.697529 5.749451 4.457189 5.873847 4.143121 4.141398 2.913666 7.531016 4.492267 4.984160 0.000000 2.049699 8.397210 7.954891 5.981846 5.455732 7.419269 9.778945 8.225642 4.132042 10.487361 5.425276 3.282288 6.477198 4.117402 10.549643 4.116396 8.475823 11.851050 6.456653 9.996018 5.404469 11.906240 12.503393 1.093514 7.345259 9.080584 6.191565 7.492277 4.036775 10.215788 3.408946 9.478809 7.809803 8.573603 12.504894 7.445808 10.843664 9.773945 9.187952 5.764010 12.582996 13.574285 8.967535 0.000000 2.076118 7.438132 6.723352 5.002444 4.815382 6.346782 8.750625 7.474436 3.772559 9.318051 4.264338 2.715937 5.994389 3.062254 9.625648 4.275989 7.998765 10.655253 6.312300 8.732619 5.571234 10.925314 11.393118 1.094652 6.611453 8.297902 4.883888 6.879814 2.882333 9.429564 3.989189 8.976860 7.425945 8.255023 11.234467 7.347286 9.504516 8.622458 7.835288 6.189353 11.671784 12.442130 7.726583 1.776557 0.000000 2.086667 7.436102 6.680896 4.944581 4.277872 6.311840 8.756779 7.515317 3.081373 9.554187 4.691071 2.664000 5.156268 3.653327 9.406263 3.038847 7.734914 10.865534 5.123576 9.238757 4.194285 10.735708 11.403780 1.094516 6.790870 8.475547 5.569203 6.140532 3.964679 9.018283 2.615286 8.643726 6.963013 8.035057 11.579958 6.079776 10.121540 9.175704 8.392184 4.642417 11.348528 12.454008 7.700657 1.776449 1.792232 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5454099 0.1357839 0.1205315</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">46  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="284">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="284">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|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|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="284">1.13215 0.85961 0.92922 0.88747 1.01315 1.35455 1.12403 0.16970 0.45548 0.34901 1.15909 0.83109 0.80280 0.76391 0.94661 1.21627 0.94566 0.05941 0.45223 0.07633 1.15981 0.83032 0.88611 0.79571 1.00018 0.90157 1.01900 0.09836 0.34620 0.27592 1.17422 0.81367 0.75608 0.37078 0.90926 0.93725 0.80706 -0.16539 -0.14462 0.18965 1.17425 0.81362 0.75578 0.43221 0.92185 0.93906 0.79528 -0.15802 -0.04277 0.16922 1.17445 0.81376 0.77862 0.31953 0.89571 0.77911 0.86684 0.10759 0.27685 0.12198 1.17428 0.81385 0.75660 0.35202 0.82991 0.95161 0.83435 -0.12702 -0.05789 0.22044 1.17427 0.81418 0.73375 0.62862 0.95666 0.91831 0.78196 0.19575 0.11250 0.08242 1.17423 0.81367 0.75534 0.39953 0.93033 0.93263 0.80382 -0.15296 -0.04342 0.19415 1.17435 0.81379 0.76037 0.35254 0.92826 0.91619 0.76539 -0.14468 -0.12856 0.18614 1.17434 0.81395 0.75295 0.53327 0.93000 0.93745 0.76953 0.13856 0.10282 0.24257 1.17434 0.81378 0.76867 0.32092 0.79703 0.95999 0.81570 -0.00605 0.01203 0.18337 1.17433 0.81391 0.75255 0.55385 0.94780 0.92306 0.76540 0.19381 0.03606 0.22734 1.17432 0.81399 0.75000 0.53604 0.92322 0.93994 0.78456 0.05993 0.18351 0.24888 1.17436 0.81393 0.75759 0.50736 0.93449 0.93713 0.76300 0.07422 0.14175 0.23045 1.17433 0.81396 0.75051 0.55530 0.94373 0.92417 0.76658 0.18863 0.05301 0.23713 1.17420 0.81427 0.72570 0.68923 0.93175 0.88200 0.91983 0.22131 0.13512 0.20278 1.17435 0.81399 0.75321 0.54044 0.92455 0.93759 0.77319 0.11246 0.15672 0.24154 1.17436 0.81407 0.75430 0.51834 0.92094 0.94607 0.76326 -0.02270 0.15626 0.23951 1.17413 0.81425 0.72253 0.73406 0.94341 0.88149 0.93390 0.24575 0.15779 0.22754 1.17437 0.81409 0.75401 0.52470 0.92679 0.93843 0.76433 0.04650 0.07781 0.23147 1.17437 0.81410 0.75401 0.52236 0.91837 0.94342 0.76822 -0.00649 0.12300 0.23582 1.17439 0.81410 0.75664 0.52438 0.94156 0.92354 0.75839 0.13622 -0.02821 0.23320 1.17431 0.81431 0.74827 0.67279 0.87872 0.96697 0.81504 0.15699 0.19181 0.12018 0.51875 0.23117 0.51940 0.25979 0.51932 0.22846 0.51885 0.21688 0.51658 0.23105 0.51781 0.22446 0.51777 0.22225 0.51592 0.25725 0.51673 0.22228 0.51416 0.27048 0.52047 0.23513 0.52077 0.24500 0.51486 0.25575 0.51363 0.25140 0.51153 0.22733 0.52078 0.24483 0.52006 0.24397 0.52033 0.24522 0.51452 0.25886 0.51734 0.24815 0.51882 0.25860 0.51867 0.25696</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1800 -0.0927 1.9211</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2565</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.8119 -126.0954 -153.6683</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4370 6.7126 -0.7381</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.0466 5.7631 -21.8098 -0.4370 6.7126 -0.7381</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.6628 14.9898 20.5637 -2.7682 -9.0421 -61.1496 1.4612 0.7814 -10.4822 -16.3672</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8124.0034 -1898.2759 -843.7037 50.4896 55.8326 -13.1142 -26.1745 -3.3251 -22.3580 -1694.6102 -1809.0059 -513.8849 56.1713 4.2079 -0.0111</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="-5.013076"
                                 y3="-0.982788"
                                 z3="-0.036629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.460255"
                                 y3="-0.017485"
                                 z3="0.279623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.106381"
                                 y3="-0.588194"
                                 z3="-2.064664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.81846"
                                 y3="-0.511874"
                                 z3="-0.610878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.66343"
                                 y3="0.632008"
                                 z3="-0.354108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.66456"
                                 y3="-0.371432"
                                 z3="-0.84084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.894272"
                                 y3="0.110481"
                                 z3="0.091763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.981105"
                                 y3="-0.079074"
                                 z3="1.687646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.085619"
                                 y3="0.441582"
                                 z3="-0.160466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.724439"
                                 y3="-1.050958"
                                 z3="0.077312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.400056"
                                 y3="-1.777559"
                                 z3="-0.713152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.628708"
                                 y3="-0.893902"
                                 z3="-0.243632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.150188"
                                 y3="1.971701"
                                 z3="-0.319941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.799418"
                                 y3="-1.985124"
                                 z3="-0.527357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.458985"
                                 y3="1.398564"
                                 z3="-0.061528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.927311"
                                 y3="1.573665"
                                 z3="0.083405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.145571"
                                 y3="1.239776"
                                 z3="2.469345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.121416"
                                 y3="-0.869828"
                                 z3="-0.082972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.991742"
                                 y3="3.062825"
                                 z3="-0.091348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.130441"
                                 y3="-2.44174"
                                 z3="0.205226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.390837"
                                 y3="2.863339"
                                 z3="0.121469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.853249"
                                 y3="1.558474"
                                 z3="-0.22111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.686572"
                                 y3="0.417601"
                                 z3="-0.228361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.629609"
                                 y3="-2.30655"
                                 z3="-0.142356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.081011"
                                 y3="-0.372134"
                                 z3="1.666257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.530704"
                                 y3="-0.88502"
                                 z3="2.219342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.761202"
                                 y3="-2.633067"
                                 z3="-0.955541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.081406"
                                 y3="2.12605"
                                 z3="-0.500946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.20119"
                                 y3="-2.99825"
                                 z3="-0.614774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.791499"
                                 y3="2.266974"
                                 z3="-0.061742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.997795"
                                 y3="1.403857"
                                 z3="0.227514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.203725"
                                 y3="1.552228"
                                 z3="2.515637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.556091"
                                 y3="2.048847"
                                 z3="2.005491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.786188"
                                 y3="1.103234"
                                 z3="3.506342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.771862"
                                 y3="-1.752661"
                                 z3="-0.098385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.58154"
                                 y3="4.078944"
                                 z3="-0.082119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.918481"
                                 y3="-3.212495"
                                 z3="0.164407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.580898"
                                 y3="-2.567404"
                                 z3="1.156672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.409426"
                                 y3="-2.641312"
                                 z3="-0.609135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.042554"
                                 y3="3.725015"
                                 z3="0.303168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.281724"
                                 y3="2.559429"
                                 z3="-0.340565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.769833"
                                 y3="0.527734"
                                 z3="-0.351113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.141179"
                                 y3="-0.486342"
                                 z3="-2.146199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.70012"
                                 y3="-2.141766"
                                 z3="0.048562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.217036"
                                 y3="-3.002773"
                                 z3="0.613478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.490548"
                                 y3="-2.732695"
                                 z3="-1.154699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22N2O/c1-4-23(19-12-8-5-9-15(19)2)21(22)18-13-14-20(24-3)17-11-7-6-10-16(17)18/h5-14,22H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,24,8,23,19,21,22,18,13,16,15,11,14,10,5,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s2;s2;s5;s7;s4;s1s9;s5;s11s12;s7;s9;s8;s10;s13;s10;s16s19;s15;s18s22;s1;s8;s8;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 6.552545 0.000000 6.458822 2.438569 0.000000 4.259850 2.495989 2.413366 0.000000 3.732089 3.252824 3.476600 1.445120 0.000000 5.766807 1.419101 1.319067 1.507301 2.581344 0.000000 7.983601 1.451920 2.887019 3.829545 4.609061 2.464469 0.000000 6.302382 1.488593 3.788764 2.951095 3.415840 2.564940 2.498597 0.000000 2.399845 4.590141 4.717974 2.500392 1.447888 3.897146 5.994360 4.497204 0.000000 8.738524 2.497103 3.414153 4.626246 5.661063 3.266132 1.427700 3.326202 6.975751 0.000000 3.760752 3.502120 3.086002 1.396665 2.450366 2.501228 4.759605 3.783994 2.840981 5.235765 0.000000 1.402578 5.190323 5.082390 2.859774 2.490568 4.365981 6.608370 5.064006 1.444085 7.361824 2.442988 0.000000 4.871465 3.336278 3.832653 2.522466 1.435048 3.009139 4.471163 3.574701 2.472365 5.749457 3.778095 3.789535 0.000000 2.479067 4.761054 4.423798 2.470148 2.858297 3.834242 6.098604 4.778244 2.470915 6.618081 1.426820 1.399638 4.291788 0.000000 8.800413 2.473155 3.673487 4.716789 5.187711 3.398385 1.414763 3.373858 6.614941 2.467772 5.841460 7.451440 4.651853 7.129792 0.000000 2.780062 5.621043 5.884377 3.807421 2.490641 5.071776 6.976745 5.421962 1.431618 8.089373 4.272262 2.506992 2.834349 3.782876 7.389792 0.000000 7.010608 2.544526 4.888788 4.051354 4.028865 3.712773 3.160088 1.541904 5.045393 4.197599 5.070780 5.891228 3.685965 5.911272 3.432552 5.615899 0.000000 10.135227 3.776514 4.486304 5.974023 6.954363 4.548222 2.439612 4.571931 8.311512 1.417760 6.614431 8.751632 6.889372 8.011302 2.812425 9.374316 5.174175 0.000000 5.049598 4.641359 5.179023 3.798022 2.466922 4.405882 5.711655 4.676983 2.841172 7.044599 4.915898 4.284687 1.396789 5.130714 5.699217 2.448379 4.441102 8.127905 0.000000 8.276708 2.944837 3.561580 4.470372 5.722061 3.385410 2.565635 3.521279 6.861973 1.517720 4.670113 6.948624 6.170741 5.992361 3.863552 8.120971 4.755996 2.553028 7.524955 0.000000 4.177241 5.644224 6.075955 4.306451 2.861634 5.275986 6.861611 5.497689 2.457143 8.121011 5.118373 3.782426 2.451606 4.927306 7.007076 1.397323 5.359802 9.297139 1.429179 8.407018 0.000000 10.190016 3.774492 4.695306 6.050335 6.583551 4.653356 2.456046 4.617187 8.017279 2.858741 7.104580 8.829398 6.018453 8.438850 1.412449 8.785852 4.592057 2.446966 7.009552 4.376248 8.353742 0.000000 10.792605 4.278914 5.036048 6.582226 7.354204 5.120382 2.827320 5.104821 8.772487 2.469831 7.434652 9.407164 7.011769 8.824653 2.439727 9.688159 5.345491 1.413510 8.122345 3.859746 9.407623 1.412824 0.000000 1.464117 7.462176 7.212599 5.156310 4.940702 6.621868 8.863036 7.211941 3.744923 9.440497 4.300553 2.451415 6.196788 2.874287 9.815139 4.243213 8.080871 10.846762 6.485898 8.767985 5.639987 11.172956 11.639775 0.000000 5.253378 2.103338 3.921269 2.397645 2.755762 2.615609 3.400626 1.102012 3.609255 4.179353 3.062137 4.062767 3.252950 3.847520 4.318817 4.591903 2.178923 5.511147 4.305695 4.090391 4.879509 5.624617 6.121950 6.148170 0.000000 6.922429 2.126050 4.315190 3.697021 4.373387 3.221599 2.716051 1.110994 5.360392 3.070554 4.240932 5.717155 4.668618 5.244477 3.759706 6.355886 2.173841 4.265453 5.773421 3.006526 6.532445 4.792262 4.995929 7.672579 1.779489 0.000000 4.652553 3.647160 2.983207 2.149774 3.440414 2.675995 4.688965 4.067549 3.935546 4.867323 1.094888 3.428425 4.664674 2.181168 5.904514 5.366586 5.510403 6.202869 5.891031 4.065571 6.187521 7.044890 7.170018 4.946642 3.528215 4.288169 0.000000 5.848233 2.753316 3.350100 2.741163 2.180945 2.628575 3.642593 3.283510 3.461019 4.991214 4.125776 4.665798 1.094934 4.928492 3.640974 3.929068 3.333704 6.018251 2.166726 5.628441 3.447221 4.975066 6.021850 7.110491 3.307218 4.366396 4.828868 0.000000 2.771150 5.604817 5.144485 3.443760 3.951130 4.679242 6.878813 5.595919 3.471628 7.227397 2.178037 2.179174 5.384603 1.093384 7.999749 4.681572 6.809330 8.606902 6.202690 6.408716 5.910689 9.262435 9.529410 2.568823 4.672805 5.906672 2.490586 6.000371 0.000000 8.454169 2.665988 3.873409 4.588611 4.754470 3.477362 2.164390 3.441196 6.154861 3.449403 5.861033 7.158441 3.961154 7.039565 1.095296 6.756045 3.189140 3.907491 4.849087 4.728439 6.213735 2.185906 3.439388 9.583250 4.266401 4.089989 6.118084 2.909698 7.996295 0.000000 2.401266 6.612817 6.817868 4.673304 3.471603 6.029536 7.998499 6.330743 2.175527 9.062342 4.893872 2.715893 3.927625 4.109487 8.461720 1.093408 6.541688 10.376150 3.448218 8.992071 2.173396 9.862467 10.739471 3.781945 5.422075 7.199142 5.970351 5.022260 4.828642 7.842305 0.000000 8.063658 2.831343 5.173464 4.813441 4.902767 4.163584 2.903559 2.200345 6.030939 3.877444 5.873653 6.900319 4.411937 6.841352 2.870726 6.595893 1.104291 4.596960 5.165289 4.706228 6.224964 3.809173 4.576803 9.127772 3.105581 2.545766 6.193268 3.827645 7.727834 2.738470 7.557738 0.000000 6.661583 2.840046 4.880877 3.910508 3.535734 3.737795 3.589805 2.193105 4.531746 4.833745 5.085166 5.588459 2.885302 5.826464 3.622461 4.901133 1.103288 5.807110 3.452005 5.480292 4.448728 4.864543 5.828627 7.864199 2.526288 3.098899 5.694145 2.587391 6.815874 3.052552 5.867101 1.794875 0.000000 7.108839 3.481680 5.830914 4.704782 4.596276 4.592105 4.133875 2.177958 5.373468 5.003209 5.557226 6.127167 4.375412 6.218139 4.467747 5.844217 1.105967 5.964088 4.949774 5.381425 5.657109 5.535533 6.199344 8.130319 2.512898 2.482705 6.021857 4.225782 7.050174 4.255207 6.655490 1.786758 1.788766 0.000000 10.812558 4.663012 5.195089 6.725664 7.812529 5.342618 3.433362 5.379792 9.125433 2.171451 7.198262 9.440831 7.863506 8.585155 3.909089 10.255313 6.078691 1.096682 9.135781 2.746656 10.262107 3.438389 2.175822 11.415002 6.267052 4.910405 6.647613 7.033292 9.073798 5.004135 11.227437 5.521504 6.788374 6.782856 0.000000 6.115442 5.115086 5.739127 4.683747 3.458619 5.042466 5.984298 5.195029 3.936850 7.382054 5.893196 5.380166 2.164046 6.201159 5.708919 3.436052 4.691266 8.331864 1.095832 8.050134 2.189223 6.912207 8.139550 7.560755 5.012036 6.294738 6.818131 2.497922 7.279674 4.733616 4.350030 5.240311 3.612323 5.228579 9.385116 0.000000 9.207862 4.032894 4.445629 5.507543 6.797558 4.435106 3.477995 4.557057 7.906658 2.171977 5.578171 7.905848 7.266490 6.864047 4.639402 9.190775 5.729266 2.645059 8.624140 1.103058 9.504932 4.876941 4.056847 9.595878 5.130218 3.916807 4.846592 6.703868 7.165384 5.598733 10.040651 5.583123 6.509760 6.293275 2.373857 9.136525 0.000000 7.848784 2.920127 4.058137 4.347996 5.525668 3.533369 2.898845 3.005504 6.549677 2.184562 4.468567 6.581844 6.058453 5.667698 4.240748 7.788269 4.275265 3.297379 7.359760 1.105910 8.137950 4.907619 4.524796 8.316727 3.487785 2.250021 3.954161 5.644827 6.062688 4.989999 8.606442 4.354356 5.111762 4.713334 3.524376 7.939422 1.786018 0.000000 7.627057 2.928358 2.834040 3.867009 5.231426 2.872386 2.880746 3.725636 6.316728 2.174786 3.907562 6.296515 5.833898 5.250649 4.209756 7.641981 5.112456 3.281752 7.223265 1.105836 8.029820 4.874529 4.499069 8.059531 4.065568 3.443399 3.189506 5.379933 5.621961 4.953472 8.481173 5.233764 5.680555 5.796005 3.515188 7.833734 1.789375 1.775651 0.000000 4.818795 6.654906 7.121933 5.401989 3.957137 6.344017 7.824903 6.451745 3.451320 9.120696 6.188216 4.669546 3.439209 5.902613 7.862472 2.165614 6.146981 10.258656 2.190883 9.459932 1.095552 9.170828 10.289675 6.252760 5.859903 7.482336 7.264766 4.346721 6.837602 6.997379 2.511172 6.973666 5.182179 6.360095 11.246730 2.516008 10.560605 9.175681 9.109910 0.000000 10.891399 4.650671 5.505773 6.835073 7.207655 5.491668 3.447344 5.437892 8.633084 3.954068 7.974614 9.556710 6.458741 9.273225 2.178956 9.271343 5.171541 3.442653 7.295123 5.471527 8.690175 1.095341 2.182641 11.948817 6.432753 5.699781 7.991068 5.383001 10.145088 2.522795 10.359854 4.318150 5.300591 6.093360 4.346609 7.034210 5.952188 5.985031 5.947263 9.418871 0.000000 11.883498 5.374635 6.021316 7.663580 8.433908 6.190532 3.923036 6.167182 9.857672 3.456912 8.496619 10.495821 8.050636 9.895255 3.435683 10.756935 6.332006 2.177695 9.124657 4.729954 10.436360 2.180050 1.095742 12.720964 7.198167 6.004297 8.189780 7.036799 10.579385 4.351532 11.814376 5.487913 6.817474 7.142490 2.502003 9.079036 4.731309 5.422220 5.396534 11.294175 2.518406 0.000000 7.475300 2.562830 1.042990 3.334266 4.351706 1.974226 2.435533 4.026166 5.667768 2.787383 4.032519 6.089127 4.495586 5.410775 3.104084 6.785376 5.027321 3.644966 5.822374 3.214252 6.853166 3.904173 4.130984 8.228833 4.414294 4.426011 3.801303 3.804121 6.098840 3.514061 7.757082 5.088457 5.116269 6.026108 4.356485 6.241867 3.991191 3.928501 2.660529 7.872324 4.732871 5.067063 0.000000 2.048562 8.435501 8.235337 6.138837 5.764044 7.626508 9.855295 8.120499 4.447696 10.481513 5.366892 3.328079 6.917959 3.946099 10.758878 4.636175 8.879745 11.890494 7.019698 9.836384 6.000645 12.134448 12.651371 1.099816 7.039967 8.604543 6.043206 7.894528 3.662798 10.466135 3.937178 9.950402 8.604848 8.861776 12.478915 8.056932 10.673077 9.356622 9.146908 6.445665 12.877004 13.737744 9.258832 0.000000 2.131802 7.321859 7.279302 5.201066 5.174550 6.605465 8.703899 6.936771 4.123774 9.167717 4.222609 2.775744 6.492759 2.860418 9.751961 4.784157 7.869322 10.579134 6.905851 8.376264 6.163469 11.086575 11.458461 1.107352 5.865779 7.252288 4.738455 7.343123 2.360563 9.610556 4.428930 8.912572 7.796510 7.827302 11.082663 7.990707 9.148952 7.828945 7.732293 6.836581 11.919406 12.533154 8.251761 1.805547 0.000000 2.130783 7.598902 6.996170 5.201556 5.158392 6.599956 8.941058 7.550027 4.104658 9.447861 4.223668 2.770857 6.454990 2.862622 9.917482 4.745667 8.541211 10.827403 6.852767 8.732439 6.111710 11.237431 11.649484 1.107148 6.541646 8.006000 4.734585 7.300247 2.367107 9.735684 4.389121 9.541162 8.331374 8.708448 11.354212 7.926487 9.513152 8.397499 7.919316 6.776731 12.029598 12.711927 8.017008 1.805575 1.809475 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5046931 0.1354053 0.1177894</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= 271 271 271 271 271 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 90670 LenC2= 15355 LenP2D= 48224.</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= 284 RedAO= T EigKep= 2.56D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 271 271 271 271 271 MxSgAt= 46 MxSgA2= 46.</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">-996.356761554165</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.420017103380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063255549215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.617798676725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197781573345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-995.469320340650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.148478336075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.630177555308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.160857214658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.756997200982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126819645675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.773302950705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016305749723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.775969849549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002666898844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776375516793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000405667244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776475342915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099826122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776479494172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004151257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776507175355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027681183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776523393969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016218614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776522125190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001268779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776523529661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001404471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776523579849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776523581381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776523581492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776523581592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.776523581625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-996.776523582</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.932749452616e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.311917376928e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.325192760299e+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">IVT=      264018 IEndB=      264018 NGot=   402653184 MDV=   402486747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486747 LenY=   402405650</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">Fock matrices will be formed incrementally for  20 cycles.</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">4.64228621e-01 -3.64851068e-02 7.55836130e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 7 7 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021645684 0.002786604 0.030853246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029109060 -0.013366248 0.010686273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021488277 -0.000279128 -0.003216601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006497568 -0.023303007 0.009544192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009221106 0.001204642 -0.001755730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046484067 0.006456262 -0.020666047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017648108 0.007450688 -0.003952244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000369260 0.003950218 0.008053274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010722903 0.004610668 0.001754831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008933270 -0.024831122 -0.000526232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012403446 0.004015168 -0.001764236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019494183 -0.024464351 -0.005363933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002716891 0.026649567 -0.001837881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014922738 -0.005369111 0.003230175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003154265 0.016238470 -0.001510752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015101394 0.020768601 0.000494547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001497992 0.005346091 0.010599686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010500227 0.001829595 -0.001191717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024017304 0.002862790 -0.005130288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001601811 -0.007269393 -0.002053687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023457105 -0.006178388 0.005041962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004834367 0.012484613 -0.001181241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012043116 0.002075177 -0.002105009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012061672 -0.003809760 -0.011530904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006618906 -0.003202876 -0.005087841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007672491 -0.002927148 -0.000100358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005190840 -0.002035846 -0.001452874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005644244 -0.004284741 -0.002050833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004999192 -0.004031519 0.001464346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006005407 0.002081755 0.000257503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003498992 -0.005536832 0.002273339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006337900 0.003531303 -0.000493446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006465327 0.001980615 -0.004609266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002156288 0.000561375 0.008105618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001685180 -0.006336973 -0.000217529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002456622 0.005821582 -0.001187529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004691070 -0.002253264 -0.000402358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005811203 -0.003180576 0.005792761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007820881 -0.001676815 -0.001021256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004727025 0.004352839 0.000622037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002180722 0.006114639 -0.000682096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006536620 0.001189813 -0.001426856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016433056 0.001398113 -0.005355236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004041499 -0.000591551 0.004277491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001965876 -0.006564207 -0.007256334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000062229 0.005731671 -0.007920966</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046484067</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010242453</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">-996.807588017705</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807630893013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042875307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807633143430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002250418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807913058611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279915181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807923545200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010486589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807916576190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006969010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807924178346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007602156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807924512027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807924512728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807924512965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807924512988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-996.807924513</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">9.916600478001e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.256438586426e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.298543705606e+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">IVT=      264018 IEndB=      264018 NGot=   402653184 MDV=   402486747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486747 LenY=   402405650</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">Fock matrices will be formed incrementally for  20 cycles.</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="284">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="284">-18.796314 -14.019993 -13.950878 -9.965104 -9.962828 -9.953744 -9.944259 -9.930786 -9.924996 -9.916135 -9.913884 -9.913329 -9.912230 -9.911893 -9.910738 -9.907279 -9.904426 -9.903790 -9.902943 -9.901653 -9.899790 -9.899542 -9.895110 -9.883642 -0.972206 -0.878296 -0.797476 -0.784790 -0.771383 -0.742162 -0.707966 -0.703996 -0.687165 -0.672855 -0.664727 -0.655862 -0.638371 -0.623851 -0.574428 -0.565370 -0.558655 -0.554305 -0.543342 -0.527048 -0.496943 -0.476705 -0.471675 -0.450871 -0.449787 -0.448378 -0.431264 -0.425758 -0.415744 -0.409635 -0.402193 -0.395002 -0.387010 -0.382275 -0.376554 -0.374237 -0.371429 -0.365405 -0.358607 -0.351886 -0.350786 -0.347999 -0.337080 -0.328907 -0.321187 -0.315710 -0.310301 -0.307955 -0.302891 -0.301473 -0.295234 -0.283578 -0.276931 -0.269360 -0.232850 -0.228489 -0.224780 -0.219814 -0.195251 -0.179791 -0.175792 -0.064358 -0.047612 -0.042327 -0.039224 -0.011372 0.011313 0.040258 0.051252 0.071239 0.080486 0.084308 0.091115 0.099371 0.103600 0.108316 0.111001 0.120548 0.124720 0.126225 0.131640 0.138437 0.139092 0.140975 0.145020 0.148830 0.153731 0.155922 0.162439 0.165981 0.167519 0.170901 0.175698 0.179293 0.186495 0.189997 0.195904 0.197814 0.208918 0.215119 0.224338 0.226539 0.228263 0.231570 0.238160 0.249310 0.253352 0.255977 0.261530 0.268495 0.273784 0.278355 0.282917 0.288200 0.292413 0.295287 0.299002 0.303677 0.311259 0.315333 0.323076 0.323291 0.332904 0.337558 0.338305 0.350185 0.353109 0.358484 0.359557 0.367271 0.369411 0.373354 0.378373 0.383734 0.385436 0.388108 0.396216 0.400559 0.403793 0.410764 0.412751 0.414100 0.421217 0.425414 0.428564 0.437845 0.445885 0.449421 0.456457 0.458630 0.462432 0.471905 0.477923 0.483000 0.486460 0.500585 0.516180 0.523895 0.527828 0.536385 0.552243 0.570959 0.578075 0.582866 0.588451 0.598041 0.608600 0.612967 0.617840 0.630944 0.632475 0.635327 0.649825 0.654347 0.682794 0.687905 0.702985 0.716074 0.728282 0.737273 0.743111 0.756981 0.770353 0.771981 0.802084 0.809731 0.831362 0.855144 0.872323 0.887936 0.904510 0.909581 0.912169 0.917581 0.942594 0.944743 0.970520 0.974904 0.978088 0.994129 1.002732 1.023356 1.038975 1.042114 1.046740 1.060521 1.062149 1.076113 1.084609 1.087233 1.105591 1.120063 1.137633 1.142345 1.148962 1.159545 1.184361 1.189331 1.205352 1.219023 1.229482 1.237485 1.249860 1.277793 1.289573 1.305371 1.318111 1.341050 1.381639 1.387125 1.443885 1.472717 1.520782 1.528722 1.560537 1.798040 22.280334 22.349008 22.488913 22.510255 22.531062 22.556616 22.575534 22.582359 22.603534 22.609491 22.635723 22.642269 22.649345 22.669504 22.680378 22.687489 22.727935 22.738393 22.779749 22.786203 22.817866 31.574281 31.583071 41.559729</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="284">29.116358 22.046273 22.047117 15.955185 15.955957 15.958280 15.955184 15.958701 15.955098 15.953172 15.952675 15.955860 15.954402 15.955563 15.954869 15.952308 15.954313 15.953986 15.955425 15.955618 15.953593 15.954358 15.955487 15.956676 2.537718 1.791361 1.638128 1.625913 1.697159 1.543436 1.576296 1.593517 1.574102 1.621307 1.615279 1.667668 1.630989 1.515841 1.624776 1.477301 1.484572 1.513665 1.426114 1.545304 1.460275 1.226972 1.562438 1.432684 1.268488 1.234062 1.256763 1.296008 1.166092 1.252462 1.420436 1.197020 1.289571 1.208065 1.370198 1.045886 1.237422 1.359613 1.308792 1.266154 1.080307 1.124925 1.377896 1.216264 1.014313 1.321656 1.473077 1.471594 1.288014 1.247444 1.527200 1.450354 1.891301 1.367923 1.215295 1.424158 1.202765 1.193008 1.747387 1.752113 1.616725 1.486639 1.457773 1.405789 1.430580 1.732888 1.779477 1.926526 1.607196 1.153738 1.308043 1.460449 1.215298 1.247259 1.130777 1.249110 1.489954 1.396689 1.128067 1.316094 1.331289 1.189220 1.204371 1.182659 1.596777 1.321897 1.309439 1.254780 1.191762 1.179215 1.210859 1.184976 1.190445 1.734614 1.468910 1.409625 1.427034 1.438426 1.307513 1.174927 1.298058 1.245106 1.128891 1.267171 1.168529 1.409428 1.642280 1.574059 1.470588 1.462592 1.486997 1.418591 1.508070 1.445849 1.500073 1.361590 1.713818 1.798204 1.694787 1.563710 1.527755 1.557366 1.736684 1.665696 1.645121 2.110098 1.545091 1.792236 1.614816 1.594875 1.892854 1.921439 2.021217 1.756417 1.869847 1.802529 2.101742 2.133496 1.856528 2.050426 1.976631 1.629744 1.783497 2.049697 1.941244 2.258981 1.847639 2.124750 1.707048 2.144246 1.700081 1.819237 2.029588 2.083489 2.077877 1.970981 2.019436 1.814178 1.942081 2.391664 2.410419 2.404719 2.240980 2.085169 1.882041 2.414765 2.221171 2.208085 3.074876 2.268029 2.350124 1.946623 3.087674 2.095247 2.122204 2.602855 2.814774 2.432272 2.500268 2.353366 2.409539 2.328700 2.269474 2.416706 2.611609 2.264790 2.468118 2.720860 2.712343 2.614833 2.775798 2.757655 2.816337 2.707514 2.852824 2.845046 2.948644 2.944973 2.963263 2.931651 3.013537 2.958537 2.806843 2.598870 2.861010 2.711848 2.913375 2.816885 2.813379 2.776409 2.635755 2.796151 2.624890 2.692668 2.681865 2.746409 2.834136 2.754650 2.666643 2.696326 2.908134 2.981242 2.981858 2.777442 3.020973 2.759987 2.806254 2.985240 2.836487 2.903481 2.988718 3.030254 2.987145 3.821848 4.205745 5.391637 57.408925 57.407379 57.407497 57.390631 57.408504 57.409364 57.405399 57.399862 57.410249 57.409996 57.395362 57.403004 57.384487 57.395834 57.397389 57.397804 57.403820 57.398470 57.386612 57.386403 57.382703 80.069395 80.068428 105.841461</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.916600478001D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT27891.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T17:21:18.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O N N C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.274365 -0.253401 -0.313172 0.352031 0.199523 -0.134440 0.251844 -0.398411 0.192674 0.376208 -0.395445 0.160232 -0.388112 -0.414392 -0.334280 -0.407341 -0.696189 -0.428048 -0.264412 -0.834863 -0.252503 -0.247185 -0.234203 -0.539393 0.250077 0.220808 0.252218 0.264276 0.252370 0.257731 0.259976 0.226829 0.260985 0.215363 0.244402 0.234229 0.229390 0.234968 0.261137 0.234390 0.235973 0.234448 0.226621 0.234509 0.222584 0.224362</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="80">-9.95374 -9.94426 -9.93079 -9.92500 -9.91613 -9.91388 -9.91333 -9.91223 -9.91189 -9.91074 -9.90728 -9.90443 -9.90379 -9.90294 -9.90165 -9.89979 -9.89954 -9.89511 -9.88364 -0.97221 -0.87830 -0.79748 -0.78479 -0.77138 -0.74216 -0.70797 -0.70400 -0.68716 -0.67286 -0.66473 -0.65586 -0.63837 -0.62385 -0.57443 -0.56537 -0.55866 -0.55431 -0.54334 -0.52705 -0.49694 -0.47671 -0.47167 -0.45087 -0.44979 -0.44838 -0.43126 -0.42576 -0.41574 -0.40964 -0.40219 -0.39500 -0.38701 -0.38227 -0.37655 -0.37424 -0.37143 -0.36541 -0.35861 -0.35189 -0.35079 -0.34800 -0.33708 -0.32891 -0.32119 -0.31571 -0.31030 -0.30796 -0.30289 -0.30147 -0.29523 -0.28358 -0.27693 -0.26936 -0.23285 -0.22849 -0.22478 -0.21981 -0.19525 -0.17979 -0.17579</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.06436 -0.04761 -0.04233 -0.03922 -0.01137 0.01131 0.04026 0.05125 0.07124 0.08049 0.08431 0.09112 0.09937 0.10360 0.10832 0.11100 0.12055 0.12472 0.12623 0.13164 0.13844 0.13909 0.14098 0.14502 0.14883 0.15373 0.15592 0.16244 0.16598 0.16752 0.17090 0.17570 0.17929 0.18650 0.19000 0.19590 0.19781 0.20892 0.21512 0.22434 0.22654 0.22826 0.23157 0.23816 0.24931 0.25335 0.25598 0.26153 0.26850 0.27378 0.27835 0.28292 0.28820 0.29241 0.29529 0.29900 0.30368 0.31126 0.31533 0.32308 0.32329 0.33290 0.33756 0.33831 0.35019 0.35311 0.35848 0.35956 0.36727 0.36941 0.37335 0.37837 0.38373 0.38544 0.38811 0.39622 0.40056 0.40379 0.41076 0.41275 0.41410 0.42122 0.42541 0.42856 0.43784 0.44588 0.44942 0.45646 0.45863 0.46243 0.47190 0.47792 0.48300 0.48646 0.50059 0.51618 0.52390 0.52783 0.53638 0.55224 0.57096 0.57808 0.58287 0.58845 0.59804 0.60860 0.61297 0.61784 0.63094 0.63248 0.63533 0.64983 0.65435 0.68279 0.68790 0.70299 0.71607 0.72828 0.73727 0.74311 0.75698 0.77035 0.77198 0.80208 0.80973 0.83136 0.85514 0.87232 0.88794 0.90451 0.90958 0.91217 0.91758 0.94259 0.94474 0.97052 0.97490 0.97809 0.99413 1.00273 1.02336 1.03898 1.04211 1.04674 1.06052 1.06215 1.07611 1.08461 1.08723 1.10559 1.12006 1.13763 1.14235 1.14896 1.15954 1.18436 1.18933 1.20535 1.21902 1.22948 1.23749 1.24986 1.27779 1.28957 1.30537 1.31811 1.34105 1.38164 1.38713 1.44388 1.47272 1.52078 1.52872 1.56054 1.79804 22.28033 22.34901 22.48891 22.51026 22.53106 22.55662 22.57553 22.58236 22.60353 22.60949 22.63572 22.64227 22.64935 22.66950 22.68038 22.68749 22.72794 22.73839 22.77975 22.78620 22.81787 31.57428 31.58307 41.55973</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        z3="-0.95554141"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.08140627"
                        y3="2.12604963"
                        z3="-0.5009464"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.20118984"
                        y3="-2.99825004"
                        z3="-0.61477373"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.79149883"
                        y3="2.2669735"
                        z3="-0.06174192"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.99779531"
                        y3="1.40385674"
                        z3="0.22751448"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.20372481"
                        y3="1.55222816"
                        z3="2.51563674"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.55609149"
                        y3="2.04884697"
                        z3="2.00549054"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.78618809"
                        y3="1.10323352"
                        z3="3.5063422"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.771862"
                        y3="-1.75266083"
                        z3="-0.09838546"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.5815404"
                        y3="4.07894365"
                        z3="-0.08211883"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.91848087"
                        y3="-3.21249519"
                        z3="0.16440652"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.58089806"
                        y3="-2.56740377"
                        z3="1.15667154"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.40942558"
                        y3="-2.64131194"
                        z3="-0.6091346"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.04255374"
                        y3="3.72501519"
                        z3="0.30316815"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.28172374"
                        y3="2.55942933"
                        z3="-0.34056454"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.76983306"
                        y3="0.52773393"
                        z3="-0.35111263"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.14117892"
                        y3="-0.48634248"
                        z3="-2.14619895"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.70011987"
                        y3="-2.14176565"
                        z3="0.04856186"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.21703599"
                        y3="-3.00277295"
                        z3="0.61347797"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.49054756"
                        y3="-2.7326953"
                        z3="-1.1546993"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H22N2O/c1-4-23(19-12-8-5-9-15(19)2)21(22)18-13-14-20(24-3)17-11-7-6-10-16(17)18/h5-14,22H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,24,8,23,19,21,22,18,13,16,15,11,14,10,5,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s2;s2;s5;s7;s4;s1s9;s5;s11s12;s7;s9;s8;s10;s13;s10;s16s19;s15;s18s22;s1;s8;s8;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000045903</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H22N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.01308"
                        y3="-0.98279"
                        z3="-0.03663"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.46026"
                        y3="-0.01749"
                        z3="0.27962"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.10638"
                        y3="-0.58819"
                        z3="-2.06466"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.81846"
                        y3="-0.51187"
                        z3="-0.61088"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.66343"
                        y3="0.63201"
                        z3="-0.35411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.66456"
                        y3="-0.37143"
                        z3="-0.84084"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.89427"
                        y3="0.11048"
                        z3="0.09176"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.98111"
                        y3="-0.07907"
                        z3="1.68765"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.08562"
                        y3="0.44158"
                        z3="-0.16047"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.72444"
                        y3="-1.05096"
                        z3="0.07731"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.40006"
                        y3="-1.77756"
                        z3="-0.71315"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.62871"
                        y3="-0.8939"
                        z3="-0.24363"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.15019"
                        y3="1.9717"
                        z3="-0.31994"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.79942"
                        y3="-1.98512"
                        z3="-0.52736"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.45899"
                        y3="1.39856"
                        z3="-0.06153"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.92731"
                        y3="1.57367"
                        z3="0.08341"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.14557"
                        y3="1.23978"
                        z3="2.46935"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.12142"
                        y3="-0.86983"
                        z3="-0.08297"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.99174"
                        y3="3.06283"
                        z3="-0.09135"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.13044"
                        y3="-2.44174"
                        z3="0.20523"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.39084"
                        y3="2.86334"
                        z3="0.12147"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.85325"
                        y3="1.55847"
                        z3="-0.22111"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.68657"
                        y3="0.4176"
                        z3="-0.22836"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.62961"
                        y3="-2.30655"
                        z3="-0.14236"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.08101"
                        y3="-0.37213"
                        z3="1.66626"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.5307"
                        y3="-0.88502"
                        z3="2.21934"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.7612"
                        y3="-2.63307"
                        z3="-0.95554"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.08141"
                        y3="2.12605"
                        z3="-0.50095"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.20119"
                        y3="-2.99825"
                        z3="-0.61477"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.7915"
                        y3="2.26697"
                        z3="-0.06174"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.99779"
                        y3="1.40386"
                        z3="0.22751"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.20372"
                        y3="1.55223"
                        z3="2.51564"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.55609"
                        y3="2.04885"
                        z3="2.00549"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.78619"
                        y3="1.10323"
                        z3="3.50634"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.77186"
                        y3="-1.75266"
                        z3="-0.09839"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.58154"
                        y3="4.07894"
                        z3="-0.08212"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.91848"
                        y3="-3.2125"
                        z3="0.16441"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.5809"
                        y3="-2.5674"
                        z3="1.15667"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.40943"
                        y3="-2.64131"
                        z3="-0.60914"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.04255"
                        y3="3.72502"
                        z3="0.30317"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.28172"
                        y3="2.55943"
                        z3="-0.34057"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.76983"
                        y3="0.52773"
                        z3="-0.35111"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.14118"
                        y3="-0.48634"
                        z3="-2.1462"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.70012"
                        y3="-2.14177"
                        z3="0.04856"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.21704"
                        y3="-3.00277"
                        z3="0.61348"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.49055"
                        y3="-2.7327"
                        z3="-1.1547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2374999999998</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/C21H22N2O/c1-4-23(19-12-8-5-9-15(19)2)21(22)18-13-14-20(24-3)17-11-7-6-10-16(17)18/h5-14,22H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,24,8,23,19,21,22,18,13,16,15,11,14,10,5,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s2;s2;s5;s7;s4;s1s9;s5;s11s12;s7;s9;s8;s10;s13;s10;s16s19;s15;s18s22;s1;s8;s8;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;s3;s24;s24;s24;/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-22446.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=000045903-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000045903</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 14 14 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 2 2 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">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 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">0.000204 0.000051 0.079575 0.025508</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">-1.802450e-05</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">1969.4269157956</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="-5.013076"
                                 y3="-0.982788"
                                 z3="-0.036629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.460255"
                                 y3="-0.017485"
                                 z3="0.279623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.106381"
                                 y3="-0.588194"
                                 z3="-2.064664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.81846"
                                 y3="-0.511874"
                                 z3="-0.610878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.66343"
                                 y3="0.632008"
                                 z3="-0.354108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.66456"
                                 y3="-0.371432"
                                 z3="-0.84084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.894272"
                                 y3="0.110481"
                                 z3="0.091763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.981105"
                                 y3="-0.079074"
                                 z3="1.687646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.085619"
                                 y3="0.441582"
                                 z3="-0.160466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.724439"
                                 y3="-1.050958"
                                 z3="0.077312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.400056"
                                 y3="-1.777559"
                                 z3="-0.713152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.628708"
                                 y3="-0.893902"
                                 z3="-0.243632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.150188"
                                 y3="1.971701"
                                 z3="-0.319941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.799418"
                                 y3="-1.985124"
                                 z3="-0.527357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.458985"
                                 y3="1.398564"
                                 z3="-0.061528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.927311"
                                 y3="1.573665"
                                 z3="0.083405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.145571"
                                 y3="1.239776"
                                 z3="2.469345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.121416"
                                 y3="-0.869828"
                                 z3="-0.082972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.991742"
                                 y3="3.062825"
                                 z3="-0.091348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.130441"
                                 y3="-2.44174"
                                 z3="0.205226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.390837"
                                 y3="2.863339"
                                 z3="0.121469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.853249"
                                 y3="1.558474"
                                 z3="-0.22111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.686572"
                                 y3="0.417601"
                                 z3="-0.228361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.629609"
                                 y3="-2.30655"
                                 z3="-0.142356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.081011"
                                 y3="-0.372134"
                                 z3="1.666257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.530704"
                                 y3="-0.88502"
                                 z3="2.219342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.761202"
                                 y3="-2.633067"
                                 z3="-0.955541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.081406"
                                 y3="2.12605"
                                 z3="-0.500946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.20119"
                                 y3="-2.99825"
                                 z3="-0.614774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.791499"
                                 y3="2.266974"
                                 z3="-0.061742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.997795"
                                 y3="1.403857"
                                 z3="0.227514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.203725"
                                 y3="1.552228"
                                 z3="2.515637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.556091"
                                 y3="2.048847"
                                 z3="2.005491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.786188"
                                 y3="1.103234"
                                 z3="3.506342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.771862"
                                 y3="-1.752661"
                                 z3="-0.098385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.58154"
                                 y3="4.078944"
                                 z3="-0.082119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.918481"
                                 y3="-3.212495"
                                 z3="0.164407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.580898"
                                 y3="-2.567404"
                                 z3="1.156672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.409426"
                                 y3="-2.641312"
                                 z3="-0.609135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.042554"
                                 y3="3.725015"
                                 z3="0.303168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.281724"
                                 y3="2.559429"
                                 z3="-0.340565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.769833"
                                 y3="0.527734"
                                 z3="-0.351113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.141179"
                                 y3="-0.486342"
                                 z3="-2.146199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.70012"
                                 y3="-2.141766"
                                 z3="0.048562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.217036"
                                 y3="-3.002773"
                                 z3="0.613478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.490548"
                                 y3="-2.732695"
                                 z3="-1.154699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22N2O/c1-4-23(19-12-8-5-9-15(19)2)21(22)18-13-14-20(24-3)17-11-7-6-10-16(17)18/h5-14,22H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,24,8,23,19,21,22,18,13,16,15,11,14,10,5,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s2;s2;s5;s7;s4;s1s9;s5;s11s12;s7;s9;s8;s10;s13;s10;s16s19;s15;s18s22;s1;s8;s8;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 6.552545 0.000000 6.458822 2.438569 0.000000 4.259850 2.495988 2.413365 0.000000 3.732089 3.252824 3.476600 1.445120 0.000000 5.766807 1.419101 1.319067 1.507300 2.581344 0.000000 7.983600 1.451920 2.887019 3.829544 4.609061 2.464468 0.000000 6.302383 1.488592 3.788763 2.951095 3.415840 2.564940 2.498596 0.000000 2.399845 4.590141 4.717973 2.500392 1.447888 3.897146 5.994359 4.497204 0.000000 8.738524 2.497103 3.414153 4.626246 5.661063 3.266132 1.427700 3.326201 6.975751 0.000000 3.760752 3.502120 3.086001 1.396665 2.450366 2.501227 4.759605 3.783994 2.840981 5.235765 0.000000 1.402578 5.190322 5.082389 2.859774 2.490567 4.365980 6.608369 5.064006 1.444084 7.361823 2.442988 0.000000 4.871465 3.336278 3.832652 2.522466 1.435048 3.009139 4.471163 3.574702 2.472365 5.749458 3.778095 3.789534 0.000000 2.479067 4.761054 4.423798 2.470149 2.858297 3.834243 6.098604 4.778244 2.470915 6.618081 1.426821 1.399638 4.291788 0.000000 8.800413 2.473156 3.673487 4.716789 5.187711 3.398386 1.414764 3.373857 6.614941 2.467772 5.841460 7.451440 4.651853 7.129793 0.000000 2.780062 5.621043 5.884377 3.807421 2.490641 5.071776 6.976745 5.421963 1.431618 8.089373 4.272262 2.506991 2.834349 3.782876 7.389793 0.000000 7.010608 2.544526 4.888788 4.051354 4.028865 3.712774 3.160088 1.541904 5.045393 4.197600 5.070780 5.891228 3.685965 5.911272 3.432552 5.615899 0.000000 10.135227 3.776515 4.486304 5.974022 6.954363 4.548222 2.439612 4.571931 8.311512 1.417760 6.614431 8.751632 6.889373 8.011303 2.812426 9.374316 5.174176 0.000000 5.049598 4.641359 5.179023 3.798023 2.466922 4.405882 5.711655 4.676983 2.841172 7.044599 4.915898 4.284686 1.396789 5.130715 5.699217 2.448380 4.441102 8.127905 0.000000 8.276709 2.944838 3.561580 4.470372 5.722061 3.385410 2.565635 3.521279 6.861973 1.517719 4.670113 6.948624 6.170741 5.992362 3.863552 8.120972 4.755997 2.553027 7.524955 0.000000 4.177242 5.644223 6.075955 4.306451 2.861634 5.275986 6.861611 5.497689 2.457143 8.121011 5.118372 3.782425 2.451605 4.927306 7.007076 1.397323 5.359802 9.297138 1.429179 8.407018 0.000000 10.190015 3.774492 4.695306 6.050334 6.583550 4.653356 2.456046 4.617187 8.017278 2.858742 7.104579 8.829397 6.018453 8.438850 1.412448 8.785852 4.592058 2.446967 7.009551 4.376247 8.353741 0.000000 10.792605 4.278914 5.036048 6.582225 7.354204 5.120382 2.827321 5.104820 8.772487 2.469831 7.434652 9.407163 7.011769 8.824654 2.439727 9.688159 5.345492 1.413511 8.122345 3.859745 9.407623 1.412824 0.000000 1.464116 7.462175 7.212598 5.156310 4.940702 6.621867 8.863035 7.211941 3.744922 9.440497 4.300553 2.451415 6.196788 2.874286 9.815139 4.243213 8.080871 10.846762 6.485897 8.767985 5.639987 11.172955 11.639774 0.000000 5.253378 2.103338 3.921269 2.397645 2.755762 2.615609 3.400626 1.102013 3.609255 4.179354 3.062138 4.062767 3.252950 3.847521 4.318817 4.591904 2.178923 5.511148 4.305695 4.090392 4.879509 5.624618 6.121950 6.148169 0.000000 6.922429 2.126050 4.315190 3.697020 4.373387 3.221598 2.716051 1.110994 5.360391 3.070554 4.240932 5.717154 4.668618 5.244477 3.759706 6.355886 2.173842 4.265453 5.773421 3.006526 6.532445 4.792262 4.995929 7.672578 1.779489 0.000000 4.652553 3.647159 2.983207 2.149775 3.440414 2.675994 4.688965 4.067549 3.935546 4.867323 1.094888 3.428425 4.664674 2.181169 5.904514 5.366586 5.510403 6.202869 5.891031 4.065571 6.187520 7.044889 7.170018 4.946642 3.528215 4.288168 0.000000 5.848233 2.753316 3.350100 2.741163 2.180945 2.628576 3.642593 3.283510 3.461019 4.991214 4.125777 4.665798 1.094934 4.928493 3.640974 3.929069 3.333704 6.018251 2.166726 5.628441 3.447220 4.975065 6.021849 7.110491 3.307218 4.366395 4.828869 0.000000 2.771150 5.604817 5.144484 3.443760 3.951130 4.679242 6.878812 5.595920 3.471627 7.227397 2.178038 2.179174 5.384603 1.093383 7.999749 4.681572 6.809331 8.606902 6.202690 6.408717 5.910689 9.262434 9.529411 2.568822 4.672805 5.906672 2.490587 6.000372 0.000000 8.454169 2.665988 3.873410 4.588611 4.754470 3.477362 2.164391 3.441195 6.154861 3.449404 5.861034 7.158441 3.961155 7.039566 1.095296 6.756046 3.189140 3.907492 4.849088 4.728440 6.213734 2.185906 3.439388 9.583250 4.266402 4.089990 6.118085 2.909698 7.996296 0.000000 2.401266 6.612816 6.817867 4.673304 3.471603 6.029535 7.998498 6.330744 2.175527 9.062342 4.893872 2.715893 3.927624 4.109487 8.461720 1.093407 6.541687 10.376149 3.448217 8.992071 2.173395 9.862466 10.739470 3.781946 5.422074 7.199141 5.970351 5.022260 4.828642 7.842305 0.000000 8.063658 2.831343 5.173464 4.813441 4.902767 4.163584 2.903559 2.200344 6.030939 3.877445 5.873653 6.900318 4.411938 6.841353 2.870726 6.595894 1.104291 4.596960 5.165290 4.706228 6.224964 3.809173 4.576803 9.127772 3.105581 2.545766 6.193268 3.827645 7.727835 2.738471 7.557738 0.000000 6.661583 2.840046 4.880878 3.910508 3.535734 3.737796 3.589806 2.193105 4.531746 4.833745 5.085166 5.588459 2.885303 5.826464 3.622462 4.901133 1.103287 5.807111 3.452005 5.480292 4.448728 4.864544 5.828627 7.864198 2.526287 3.098900 5.694145 2.587390 6.815874 3.052553 5.867100 1.794875 0.000000 7.108839 3.481680 5.830914 4.704782 4.596276 4.592105 4.133875 2.177958 5.373468 5.003210 5.557226 6.127166 4.375412 6.218139 4.467747 5.844217 1.105967 5.964088 4.949774 5.381424 5.657108 5.535533 6.199344 8.130318 2.512898 2.482706 6.021857 4.225781 7.050174 4.255207 6.655490 1.786758 1.788766 0.000000 10.812558 4.663012 5.195089 6.725663 7.812529 5.342618 3.433363 5.379791 9.125433 2.171451 7.198261 9.440830 7.863507 8.585156 3.909089 10.255313 6.078691 1.096682 9.135781 2.746655 10.262107 3.438390 2.175823 11.415002 6.267052 4.910405 6.647613 7.033292 9.073798 5.004135 11.227436 5.521504 6.788374 6.782856 0.000000 6.115443 5.115086 5.739127 4.683747 3.458620 5.042467 5.984298 5.195029 3.936851 7.382054 5.893197 5.380165 2.164046 6.201160 5.708919 3.436053 4.691266 8.331864 1.095832 8.050134 2.189223 6.912206 8.139550 7.560756 5.012036 6.294738 6.818131 2.497922 7.279675 4.733616 4.350030 5.240311 3.612323 5.228579 9.385116 0.000000 9.207862 4.032895 4.445629 5.507543 6.797558 4.435106 3.477995 4.557056 7.906658 2.171976 5.578171 7.905848 7.266491 6.864047 4.639402 9.190775 5.729266 2.645059 8.624140 1.103058 9.504932 4.876942 4.056847 9.595877 5.130218 3.916807 4.846592 6.703869 7.165385 5.598733 10.040651 5.583122 6.509760 6.293275 2.373857 9.136525 0.000000 7.848784 2.920127 4.058137 4.347996 5.525669 3.533369 2.898845 3.005504 6.549677 2.184562 4.468567 6.581844 6.058454 5.667698 4.240749 7.788269 4.275265 3.297380 7.359760 1.105911 8.137950 4.907620 4.524796 8.316727 3.487785 2.250020 3.954161 5.644827 6.062688 4.990000 8.606442 4.354356 5.111762 4.713334 3.524376 7.939423 1.786018 0.000000 7.627057 2.928359 2.834040 3.867009 5.231426 2.872386 2.880746 3.725637 6.316728 2.174786 3.907562 6.296515 5.833899 5.250650 4.209756 7.641981 5.112457 3.281751 7.223265 1.105837 8.029820 4.874529 4.499069 8.059531 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3.435683 10.756936 6.332007 2.177696 9.124657 4.729954 10.436359 2.180050 1.095743 12.720963 7.198167 6.004297 8.189779 7.036799 10.579385 4.351532 11.814376 5.487913 6.817474 7.142490 2.502003 9.079035 4.731309 5.422220 5.396534 11.294176 2.518405 0.000000 7.475300 2.562830 1.042990 3.334265 4.351706 1.974226 2.435533 4.026165 5.667768 2.787383 4.032519 6.089127 4.495586 5.410776 3.104084 6.785376 5.027322 3.644966 5.822374 3.214253 6.853166 3.904173 4.130984 8.228833 4.414294 4.426011 3.801304 3.804121 6.098840 3.514061 7.757082 5.088457 5.116270 6.026108 4.356485 6.241867 3.991192 3.928502 2.660530 7.872324 4.732870 5.067062 0.000000 2.048562 8.435501 8.235337 6.138838 5.764045 7.626508 9.855295 8.120500 4.447696 10.481513 5.366892 3.328080 6.917959 3.946099 10.758879 4.636174 8.879746 11.890494 7.019698 9.836384 6.000645 12.134448 12.651371 1.099817 7.039967 8.604543 6.043207 7.894529 3.662798 10.466135 3.937179 9.950402 8.604848 8.861776 12.478915 8.056933 10.673077 9.356622 9.146909 6.445665 12.877004 13.737744 9.258832 0.000000 2.131802 7.321859 7.279302 5.201067 5.174550 6.605465 8.703899 6.936772 4.123774 9.167717 4.222610 2.775745 6.492759 2.860418 9.751961 4.784156 7.869322 10.579134 6.905851 8.376264 6.163469 11.086575 11.458461 1.107352 5.865779 7.252287 4.738455 7.343123 2.360563 9.610556 4.428930 8.912572 7.796509 7.827302 11.082663 7.990707 9.148952 7.828945 7.732293 6.836580 11.919406 12.533154 8.251762 1.805547 0.000000 2.130783 7.598902 6.996170 5.201557 5.158392 6.599956 8.941058 7.550028 4.104658 9.447861 4.223668 2.770857 6.454989 2.862621 9.917483 4.745666 8.541212 10.827403 6.852767 8.732440 6.111709 11.237431 11.649484 1.107148 6.541646 8.006000 4.734586 7.300247 2.367108 9.735684 4.389121 9.541162 8.331374 8.708448 11.354213 7.926487 9.513153 8.397499 7.919317 6.776731 12.029598 12.711927 8.017009 1.805574 1.809475 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H22N2O</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="-5.012778"
                                 y3="-0.815975"
                                 z3="0.242681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.492408"
                                 y3="-0.030323"
                                 z3="0.276447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.06311"
                                 y3="-0.940867"
                                 z3="-1.94464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.821629"
                                 y3="-0.578784"
                                 z3="-0.481429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.625328"
                                 y3="0.618483"
                                 z3="-0.386603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.658712"
                                 y3="-0.524775"
                                 z3="-0.760045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.924464"
                                 y3="0.019442"
                                 z3="0.042329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.046993"
                                 y3="0.140283"
                                 z3="1.686555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.047288"
                                 y3="0.507519"
                                 z3="-0.137409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.718906"
                                 y3="-1.157594"
                                 z3="0.189889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.443191"
                                 y3="-1.825082"
                                 z3="-0.376194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.631981"
                                 y3="-0.806079"
                                 z3="-0.003342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.071558"
                                 y3="1.929738"
                                 z3="-0.569123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.84305"
                                 y3="-1.954936"
                                 z3="-0.132577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.523434"
                                 y3="1.249322"
                                 z3="-0.318485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.848387"
                                 y3="1.691049"
                                 z3="-0.053579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.270323"
                                 y3="1.556974"
                                 z3="2.252752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.116229"
                                 y3="-1.049865"
                                 z3="-0.024415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.874126"
                                 y3="3.070472"
                                 z3="-0.494092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.086967"
                                 y3="-2.491811"
                                 z3="0.542008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.272801"
                                 y3="2.952722"
                                 z3="-0.225027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.917429"
                                 y3="1.336291"
                                 z3="-0.528778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.71582"
                                 y3="0.180563"
                                 z3="-0.37733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.671073"
                                 y3="-2.118995"
                                 z3="0.354136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.023614"
                                 y3="-0.116972"
                                 z3="1.73185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.58537"
                                 y3="-0.592715"
                                 z3="2.324657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.836468"
                                 y3="-2.728451"
                                 z3="-0.496995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.0035"
                                 y3="2.018803"
                                 z3="-0.793175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.2770"
                                 y3="-2.955523"
                                 z3="-0.055108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.88242"
                                 y3="2.12927"
                                 z3="-0.43876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.919531"
                                 y3="1.581127"
                                 z3="0.136434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.338174"
                                 y3="1.837324"
                                 z3="2.229158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.693886"
                                 y3="2.30477"
                                 z3="1.681994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.933063"
                                 y3="1.592783"
                                 z3="3.305432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.739394"
                                 y3="-1.94588"
                                 z3="0.082983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.433618"
                                 y3="4.061769"
                                 z3="-0.649433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.850338"
                                 y3="-3.285612"
                                 z3="0.604309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.557878"
                                 y3="-2.451999"
                                 z3="1.512327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.340167"
                                 y3="-2.789451"
                                 z3="-0.217317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.89371"
                                 y3="3.853326"
                                 z3="-0.164871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.372524"
                                 y3="2.292312"
                                 z3="-0.809283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.798481"
                                 y3="0.234388"
                                 z3="-0.537327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.098128"
                                 y3="-0.887296"
                                 z3="-2.061671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.731068"
                                 y3="-1.891291"
                                 z3="0.538957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.260732"
                                 y3="-2.704755"
                                 z3="1.199555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.570179"
                                 y3="-2.69942"
                                 z3="-0.583256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2374999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22N2O/c1-4-23(19-12-8-5-9-15(19)2)21(22)18-13-14-20(24-3)17-11-7-6-10-16(17)18/h5-14,22H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,24,8,23,19,21,22,18,13,16,15,11,14,10,5,9,4,7,12,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:46ONN2C3C3C3C3CC3C3C3C3C3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s2;s2;s5;s7;s4;s1s9;s5;s11s12;s7;s9;s8;s10;s13;s10;s16s19;s15;s18s22;s1;s8;s8;s11;s13;s14;s15;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5046931 0.1354053 0.1177894</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= 17766 NPrTT= 90670 LenC2= 15355 LenP2D= 48224.</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= 284 RedAO= T EigKep= 2.56D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 271 271 271 271 271 MxSgAt= 46 MxSgA2= 46.</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">-996.419322735036</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.462335067096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043012332060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.655763254164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193428187068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.105201535232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.550561718931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.764451000053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.659249464821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.803566432487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039115432434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807570890573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004004458086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807870512091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000299621518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807938911422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068399331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807948579504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009668082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807922078725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026500779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807933876888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011798163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807931373737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002503150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807934242274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002868537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807934348520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807934351201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807934351322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807934351303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-996.807934351367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</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">-996.807934351</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">9.916599544503e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.256438400553e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.298543595956e+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">IVT=      264490 IEndB=      264490 NGot=   402653184 MDV=   402486275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402486275 LenY=   402405178</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">Fock matrices will be formed incrementally for  20 cycles.</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 402652436 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 6.69D+02 1.37D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.07D+02 2.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 8.14D-01 7.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 2.95D-04 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.58D-08 1.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 3.78D-12 1.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.43D-15 3.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 656 with 141 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 249.90 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">333.029 4.548 270.117 -19.046 -4.605 146.565</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">570.015 1.441 582.859 -55.261 -10.005 267.203</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">PT8918.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T17:58:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.79631 -14.02000 -13.95090 -9.96511 -9.96284 -9.95374 -9.94424 -9.93078 -9.92498 -9.91616 -9.91390 -9.91332 -9.91222 -9.91189 -9.91073 -9.90729 -9.90443 -9.90379 -9.90295 -9.90166 -9.89980 -9.89955 -9.89510 -9.88364 -0.97221 -0.87830 -0.79748 -0.78480 -0.77138 -0.74217 -0.70796 -0.70399 -0.68717 -0.67286 -0.66473 -0.65586 -0.63837 -0.62385 -0.57443 -0.56537 -0.55866 -0.55431 -0.54334 -0.52705 -0.49694 -0.47671 -0.47168 -0.45087 -0.44979 -0.44838 -0.43126 -0.42575 -0.41574 -0.40964 -0.40220 -0.39500 -0.38701 -0.38227 -0.37655 -0.37423 -0.37143 -0.36540 -0.35861 -0.35189 -0.35079 -0.34800 -0.33708 -0.32891 -0.32118 -0.31571 -0.31030 -0.30795 -0.30289 -0.30148 -0.29523 -0.28358 -0.27693 -0.26936 -0.23285 -0.22849 -0.22478 -0.21981 -0.19526 -0.17980 -0.17579</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.06436 -0.04761 -0.04232 -0.03922 -0.01139 0.01130 0.04026 0.05125 0.07124 0.08050 0.08431 0.09112 0.09938 0.10359 0.10830 0.11100 0.12055 0.12472 0.12622 0.13164 0.13844 0.13909 0.14098 0.14502 0.14884 0.15372 0.15592 0.16244 0.16598 0.16751 0.17090 0.17569 0.17930 0.18649 0.19000 0.19590 0.19779 0.20892 0.21512 0.22433 0.22653 0.22825 0.23155 0.23816 0.24929 0.25335 0.25595 0.26152 0.26849 0.27377 0.27834 0.28292 0.28820 0.29241 0.29528 0.29900 0.30367 0.31123 0.31533 0.32302 0.32327 0.33290 0.33755 0.33832 0.35019 0.35314 0.35847 0.35956 0.36729 0.36940 0.37336 0.37836 0.38373 0.38545 0.38810 0.39622 0.40056 0.40377 0.41078 0.41275 0.41412 0.42117 0.42542 0.42851 0.43783 0.44587 0.44941 0.45642 0.45862 0.46238 0.47191 0.47790 0.48300 0.48645 0.50058 0.51617 0.52393 0.52782 0.53637 0.55222 0.57094 0.57808 0.58291 0.58846 0.59804 0.60860 0.61299 0.61784 0.63092 0.63249 0.63530 0.64981 0.65436 0.68278 0.68792 0.70299 0.71606 0.72830 0.73726 0.74312 0.75696 0.77035 0.77203 0.80208 0.80972 0.83133 0.85514 0.87232 0.88791 0.90450 0.90957 0.91217 0.91758 0.94260 0.94475 0.97051 0.97490 0.97805 0.99414 1.00273 1.02333 1.03897 1.04212 1.04673 1.06054 1.06214 1.07610 1.08460 1.08720 1.10559 1.12005 1.13764 1.14234 1.14894 1.15953 1.18433 1.18934 1.20536 1.21903 1.22949 1.23750 1.24982 1.27781 1.28953 1.30536 1.31814 1.34102 1.38165 1.38710 1.44387 1.47274 1.52077 1.52871 1.56055 1.79805 22.28033 22.34902 22.48891 22.51027 22.53107 22.55662 22.57555 22.58235 22.60353 22.60949 22.63573 22.64226 22.64935 22.66952 22.68038 22.68749 22.72793 22.73838 22.77975 22.78621 22.81786 31.57427 31.58306 41.55973</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O N N C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.267104 -0.263851 -0.304923 0.287306 0.223562 -0.106652 0.247731 -0.360991 0.178814 0.352387 -0.426704 0.153285 -0.367957 -0.404462 -0.322450 -0.396524 -0.679701 -0.405867 -0.260816 -0.820150 -0.240627 -0.246789 -0.229942 -0.533130 0.250803 0.208184 0.246940 0.256412 0.240395 0.246677 0.272746 0.230838 0.241973 0.215304 0.233827 0.226353 0.224486 0.229801 0.264562 0.227839 0.230822 0.228604 0.228218 0.244191 0.221235 0.225345</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C 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="24">-0.267104 -0.263851 -0.076705 0.287306 0.223562 -0.106652 0.247731 0.097997 0.178814 0.352387 -0.179764 0.153285 -0.111546 -0.164067 -0.075772 -0.123778 0.008414 -0.172040 -0.034463 -0.101301 -0.012788 -0.015967 -0.001338 0.157640</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.92429725e-01 -3.86137561e-01 1.34088173e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.33028596e+02 4.54761403e+00 2.70116989e+02 -1.90461042e+01 -4.60517226e+00 1.46565103e+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">-6.5238 -2.8085 -0.0007 -0.0006 -0.0004 3.4173 16.8382 23.4453 42.2995</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">16.3507 22.4749 42.2300 56.3440 72.2968 84.7934 102.8572 110.0699 122.9387 127.9177 146.4824 162.2584 176.4240 197.5858 211.5849 219.2233 242.4831 260.5532 279.9410 304.9226 332.7649 340.0653 369.6731 400.6738 428.2096 450.3949 460.0010 470.1920 477.1300 494.4878 516.2744 541.0541 563.5595 571.3396 600.1451 633.9648 652.1652 668.7166 692.7508 706.1748 722.2000 738.5936 768.3859 780.6653 786.1053 787.8771 801.0403 813.0124 825.6815 844.7034 876.1011 887.4380 921.8398 931.1269 943.6026 955.9890 971.8949 986.8527 989.5815 991.3012 995.2089 1025.0191 1040.5668 1045.7304 1050.0637 1072.6221 1086.3067 1091.8513 1114.0165 1127.5703 1139.9166 1152.7975 1168.6500 1172.3487 1175.0666 1180.3505 1199.0865 1214.5794 1238.0530 1251.3160 1267.6175 1278.3157 1291.4304 1353.7869 1356.5656 1360.5858 1366.8352 1384.6296 1390.2680 1401.8433 1420.0977 1431.9257 1432.4677 1439.3541 1458.8983 1464.2564 1467.4796 1468.0958 1468.7168 1475.0821 1475.8120 1483.8028 1486.1594 1516.7056 1572.8902 1583.7361 1584.8361 1601.4091 1610.4410 1628.0549 2951.9921 2961.9842 2977.5984 2986.0828 3050.7770 3054.9680 3067.0324 3082.2632 3088.0556 3099.1610 3121.4430 3125.9646 3126.3171 3133.7175 3142.5750 3143.2800 3147.3310 3157.8281 3164.6894 3169.5701 3174.8094 3303.0701</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">4.2021 4.2042 4.8499 4.0171 2.6888 3.9430 3.2536 1.3979 2.3430 3.7218 3.6997 3.7159 3.1927 3.2712 1.5211 3.6231 1.3608 1.8233 3.3759 4.3942 3.0524 3.4692 3.0226 4.3490 3.3774 4.8699 3.0768 3.9867 4.5169 5.1389 4.4413 4.0833 5.3515 4.8127 4.5208 3.1016 4.2501 4.5205 4.7765 5.1785 3.8329 2.1143 1.3600 1.4743 2.8606 2.0162 3.4213 2.6057 1.5995 1.2693 1.3045 1.6353 3.2639 1.4396 2.4015 1.6713 1.3709 1.6511 3.5269 1.3726 1.3173 2.6573 2.1502 1.8235 1.8012 3.7373 1.9971 2.0861 1.2605 1.6802 1.5445 1.5382 1.5062 1.0704 1.1874 2.2316 2.3448 1.8006 2.2778 2.4231 1.7125 1.4831 1.5809 1.3598 2.9550 2.9626 4.6193 1.2201 2.5211 1.2474 7.3355 1.8292 2.0280 1.6607 2.1265 1.1242 1.0508 1.0995 1.0483 1.4782 1.1302 1.5527 1.0912 4.0479 6.9306 6.4791 6.4017 6.8154 6.3952 6.8461 1.0695 1.0328 1.0375 1.0356 1.1039 1.0970 1.0937 1.0963 1.0990 1.1009 1.0866 1.0993 1.0857 1.0886 1.0898 1.0889 1.0943 1.0964 1.1008 1.0943 1.0972 1.0739</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0007 0.0013 0.0051 0.0075 0.0083 0.0167 0.0203 0.0100 0.0209 0.0359 0.0468 0.0576 0.0586 0.0752 0.0401 0.1026 0.0471 0.0729 0.1559 0.2407 0.1991 0.2364 0.2434 0.4114 0.3649 0.5820 0.3836 0.5193 0.6058 0.7403 0.6975 0.7043 1.0014 0.9256 0.9593 0.7345 1.0650 1.1910 1.3506 1.5215 1.1779 0.6795 0.4731 0.5294 1.0415 0.7374 1.2935 1.0148 0.6425 0.5336 0.5900 0.7588 1.6342 0.7354 1.2598 0.8999 0.7629 0.9474 2.0349 0.7947 0.7687 1.6450 1.3717 1.1749 1.1702 2.5334 1.3885 1.4653 0.9217 1.2586 1.1825 1.2044 1.2120 0.8668 0.9660 1.8318 1.9863 1.5650 2.0570 2.2354 1.6213 1.4279 1.5534 1.4684 3.2040 3.2313 5.0846 1.3782 2.8711 1.4442 8.7160 2.2098 2.4518 2.0271 2.6667 1.4201 1.3333 1.3962 1.3324 1.8950 1.4503 2.0141 1.4200 5.4863 10.1022 9.5749 9.4735 10.2978 9.7723 10.6913 5.4912 5.3384 5.4198 5.4407 6.0536 6.0320 6.0616 6.1364 6.1750 6.2300 6.2376 6.3290 6.2523 6.2986 6.3413 6.3388 6.3865 6.4418 6.4958 6.4769 6.5158 6.9035</array>
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               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 7 7 6 6 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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="46">15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">318.17321</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 0.00484 1.9E-4 -0.00484 0.99999 -0.00106 -1.9E-4 0.00106 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02422 0.00650 0.00565</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.50469 0.13541 0.11779</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">986603.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="132">23.52 32.34 60.76 81.07 104.02 122.00 147.99 158.37 176.88 184.04 210.76 233.45 253.83 284.28 304.42 315.41 348.88 374.88 402.77 438.72 478.77 489.28 531.88 576.48 616.10 648.02 661.84 676.50 686.48 711.46 742.80 778.46 810.84 822.03 863.47 912.13 938.32 962.13 996.71 1016.03 1039.08 1062.67 1105.53 1123.20 1131.03 1133.58 1152.52 1169.74 1187.97 1215.34 1260.51 1276.82 1326.32 1339.68 1357.63 1375.45 1398.34 1419.86 1423.79 1426.26 1431.88 1474.77 1497.14 1504.57 1510.81 1543.26 1562.95 1570.93 1602.82 1622.32 1640.08 1658.62 1681.42 1686.75 1690.66 1698.26 1725.22 1747.51 1781.28 1800.36 1823.82 1839.21 1858.08 1947.79 1951.79 1957.58 1966.57 1992.17 2000.28 2016.94 2043.20 2060.22 2061.00 2070.91 2099.03 2106.74 2111.37 2112.26 2113.15 2122.31 2123.36 2134.86 2138.25 2182.20 2263.04 2278.64 2280.22 2304.07 2317.06 2342.40 4247.25 4261.63 4284.09 4296.30 4389.38 4395.41 4412.77 4434.68 4443.02 4459.00 4491.05 4497.56 4498.07 4508.71 4521.46 4522.47 4528.30 4543.40 4553.28 4560.30 4567.84 4752.38</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.375777</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.398217</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.399161</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.322944</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-996.432157</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-996.409718</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-996.408774</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-996.484991</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">249.885</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">87.079</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">160.412</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.168</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.945</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">248.107</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">81.117</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">82.299</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.034</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.403</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.152</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.581</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.090</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.777</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.399</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.941</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.268</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.054</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.925</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.977</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.906</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.717</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.889</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.523</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.871</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.366</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.155</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.030</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.966</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.785</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.658</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.534</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.390</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.247</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.212</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.535</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.081</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.469</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.960</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.409</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.865</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.360</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.795</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.339</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.766</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.827</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.316</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.737</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.834</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.301</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.718</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.850</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.262</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.672</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.871</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.214</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.619</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.159</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.563</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.110</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.517</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.093</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.502</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.031</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.449</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.200305e+25</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">24.301691</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">55.956712</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.928232e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">8.967656</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">20.648792</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.223075e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.348451</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.223018</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.967351e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.985584</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.084902</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4891 -0.9815 3.4082</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5803</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.4391 -124.3117 -153.2657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.1878 -2.5957 -5.9520</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.2330 6.3605 -22.5935 9.1878 -2.5957 -5.9520</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.4273 -4.3430 36.5308 -30.2825 -65.9556 -4.1418 -4.9792 1.3676 1.1418 -5.5158</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8108.3379 -2127.8979 -827.1722 328.0030 -180.5534 47.2176 -38.5730 -1.2526 -13.6840 -1618.2368 -1800.2344 -556.8643 -56.0012 -16.3707 31.7758</array>
                  </list>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
