<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000060244</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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="-0.1619"
                        y3="0.2984"
                        z3="-0.0481"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9032"
                        y3="-1.2765"
                        z3="-1.5544"/>
                  <atom elementType="N" id="a3" x3="1.8788" y3="2.3312" z3="0.0792"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.0002"
                        y3="0.7086"
                        z3="0.5703"/>
                  <atom elementType="C" id="a5" x3="2.1460" y3="0.9257" z3="0.3828"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1921"
                        y3="0.0092"
                        z3="-0.3932"/>
                  <atom elementType="C" id="a7" x3="2.7325" y3="3.2002" z3="0.8884"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.0845"
                        y3="2.5945"
                        z3="-1.3445"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4561"
                        y3="-1.4494"
                        z3="-0.0899"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5318"
                        y3="2.9401"
                        z3="2.3717"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.7523"
                        y3="4.0363"
                        z3="-1.6898"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3626"
                        y3="-2.1486"
                        z3="-0.8683"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7852"
                        y3="-2.0540"
                        z3="0.9594"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6056"
                        y3="-3.4933"
                        z3="-0.5887"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.0286"
                        y3="-3.3987"
                        z3="1.2391"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.1083"
                        y3="-0.4205"
                        z3="-0.7078"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.9387"
                        y3="-4.1185"
                        z3="0.4650"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.4682"
                        y3="-0.0259"
                        z3="-0.2614"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.4769"
                        y3="-0.9603"
                        z3="-0.2894"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.6816"
                        y3="1.2630"
                        z3="0.1680"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.7272"
                        y3="-0.5427"
                        z3="0.1375"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.9675"
                        y3="1.5811"
                        z3="0.5743"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.9634"
                        y3="0.7218"
                        z3="1.4434"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.1910"
                        y3="0.6628"
                        z3="0.1709"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.3047"
                        y3="0.1265"
                        z3="-1.4763"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7940"
                        y3="3.0850"
                        z3="0.6350"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.4676"
                        y3="4.2512"
                        z3="0.7342"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.1080"
                        y3="2.3607"
                        z3="-1.6636"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.4023"
                        y3="2.0070"
                        z3="-1.9634"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.4704"
                        y3="2.8932"
                        z3="2.6388"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.0284"
                        y3="2.0250"
                        z3="2.7088"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.9745"
                        y3="3.7603"
                        z3="2.9486"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.7843"
                        y3="4.3403"
                        z3="-1.2765"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.5210"
                        y3="4.7363"
                        z3="-1.3487"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.6912"
                        y3="4.1486"
                        z3="-2.7785"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.8886"
                        y3="-1.6700"
                        z3="-1.6892"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.0938"
                        y3="-1.5134"
                        z3="1.5988"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.3150"
                        y3="-4.0536"
                        z3="-1.1908"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.5145"
                        y3="-3.8838"
                        z3="2.0637"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.1294"
                        y3="-5.1650"
                        z3="0.6838"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.3220"
                        y3="-1.9802"
                        z3="-0.6217"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.9085"
                        y3="2.0223"
                        z3="0.1884"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.5692"
                        y3="-1.2271"
                        z3="0.1436"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.2090"
                        y3="2.5802"
                        z3="0.9222"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H22N2O2/c1-3-20(4-2)14-17(15-8-6-5-7-9-15)22-18(21)16-10-12-19-13-11-16/h5-13,17H,3-4,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,14,15,12,13,19,20,21,22,5,9,18,6,16,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.2,21.1/rA:44OO1NN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s6;s7;s8;s9;s9;s12;s13;s1s2;s14s15;s16;s18;s18;s4s19;s4s20;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/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-28909.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=000060244.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000060244</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 14 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="44">15.9949146 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 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="44">0 0 2 2 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="44">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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">6 16 16 5 7 8 21 22 6 23 24 9 25 10 26 27 11 28 29 12 13 30 31 32 33 34 35 14 36 15 37 17 38 17 39 18 40 19 20 21 41 22 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4269 1.3593 1.2213 1.4625 1.4625 1.4624 1.3519 1.3519 1.5336 1.0953 1.0982 1.513 1.0952 1.5192 1.0974 1.0948 1.5193 1.0973 1.0925 1.3844 1.3844 1.0955 1.0944 1.0961 1.0956 1.0942 1.0962 1.3948 1.0861 1.3949 1.0859 1.395 1.0861 1.3949 1.0861 1.4847 1.086 1.3753 1.3752 1.3856 1.0838 1.3856 1.0838 1.0851 1.0852</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">6 5 5 7 21 3 3 3 6 6 23 1 1 1 5 5 9 3 3 3 10 10 26 3 3 3 11 11 28 6 6 12 7 7 7 30 30 31 8 8 8 33 33 34 9 9 14 9 9 15 12 12 17 13 13 17 1 1 2 14 14 15 16 16 19 18 18 21 18 18 22 4 4 19 4 4 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">16 7 8 8 22 6 23 24 23 24 24 5 9 25 9 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 14 36 36 15 37 37 17 38 38 17 39 39 2 18 18 15 40 40 19 20 20 21 41 41 22 42 42 19 43 43 20 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">115.8554 110.4584 110.4521 110.4619 116.3621 110.8316 110.4528 111.3368 105.9621 110.5583 107.5115 110.2863 108.2086 108.3622 111.4782 111.8655 106.4722 111.1849 111.994 110.5645 109.5884 105.6588 107.5962 111.184 112.0833 111.5216 109.88 104.1836 107.6452 119.238 119.2344 121.5276 111.9236 112.5788 109.4139 109.193 107.1584 106.2782 111.7634 112.4973 109.5802 109.0025 107.2774 106.453 119.2282 121.3014 119.4703 119.2366 122.5091 118.2274 120.0144 120.0 119.9855 120.003 120.0149 119.9809 126.1707 110.5629 123.2664 119.9902 120.0078 120.0019 119.0195 119.02 121.9604 116.7946 122.7374 120.4676 116.7917 123.491 119.7124 124.0433 115.17 120.7867 124.0479 115.1596 120.7922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">16 16 16 6 6 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 22 22 21 21 3 3 3 23 23 23 24 24 24 1 1 5 5 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 6 6 13 13 6 6 12 12 9 9 36 36 9 9 37 37 12 12 38 38 13 13 39 39 1 1 2 2 16 16 20 20 16 16 19 19 18 18 41 41 18 18 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">6 6 6 16 16 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 21 21 22 22 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">5 9 25 2 18 6 23 24 6 23 24 10 26 27 10 26 27 11 28 29 11 28 29 19 43 20 44 1 9 25 1 9 25 1 9 25 12 13 12 13 12 13 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 36 14 36 15 37 15 37 17 38 17 38 17 39 17 39 15 40 15 40 14 40 14 40 19 20 19 20 21 41 21 41 22 42 22 42 4 43 4 43 4 44 4 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">177.8185 -60.0048 55.0634 0.0049 -179.9391 176.2894 59.1642 -60.2063 -61.2075 -178.3327 62.2968 -57.5009 65.4774 -174.5387 -179.9983 -57.0199 62.964 177.501 -59.0767 61.6958 -59.998 63.4243 -175.8032 -0.0107 179.9203 0.0043 179.8149 -59.7808 179.991 60.898 60.0673 -60.1609 -179.2539 176.2685 56.0403 -63.0527 148.5419 -31.4385 -90.0145 90.005 32.2408 -147.7396 -46.8989 76.5474 -165.5209 -171.2488 -47.8025 70.1292 73.0934 -163.4604 -45.5286 -48.3432 74.6694 -167.1217 -173.0161 -50.0035 68.2054 71.9057 -165.0817 -46.8727 -179.9862 0.1625 -0.0062 -179.8576 -179.997 -1.921 0.023 178.0991 -0.0071 -179.9426 179.847 -0.0885 -0.0266 179.5701 -178.1851 1.4116 0.0033 -179.883 179.9388 0.0525 0.0137 179.9 -179.5831 0.3032 -150.0618 29.9262 29.9922 -150.0197 179.981 0.2275 -0.0067 -179.7602 -179.9867 0.8236 0.001 -179.1887 0.012 -179.9153 179.7714 -0.1559 0.0003 -179.8001 179.2223 -0.5781</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">236</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 15576 NPrTT= 79134 LenC2= 13739 LenP2D= 42975.</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= 264 RedAO= T EigKep= 9.27D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 25 out of a maximum of 236</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="126">0.00122 0.00178 0.00349 0.00473 0.00532 0.00687 0.00834 0.00962 0.01150 0.01605 0.01946 0.02129 0.02154 0.02158 0.02161 0.02165 0.02189 0.02234 0.02263 0.02283 0.02293 0.02301 0.02316 0.02345 0.02354 0.02378 0.02410 0.03138 0.04287 0.04520 0.04656 0.04950 0.05497 0.05539 0.05585 0.05609 0.05641 0.05738 0.05798 0.05825 0.06295 0.08782 0.09249 0.09600 0.09670 0.12932 0.13073 0.13153 0.15458 0.15850 0.15932 0.15982 0.15996 0.15999 0.16000 0.16000 0.16002 0.16005 0.16011 0.16034 0.16056 0.16091 0.16172 0.18625 0.19331 0.19508 0.20010 0.21994 0.22005 0.22007 0.22710 0.22777 0.23151 0.23505 0.23860 0.24966 0.25222 0.25723 0.26496 0.27277 0.29018 0.30479 0.30847 0.31491 0.32361 0.33381 0.33814 0.34000 0.34071 0.34120 0.34179 0.34207 0.34284 0.34295 0.34339 0.34367 0.34498 0.34555 0.34922 0.35261 0.35272 0.35277 0.35287 0.35352 0.35383 0.35495 0.35537 0.35661 0.36211 0.37278 0.37800 0.40517 0.42450 0.43165 0.43982 0.46457 0.46494 0.47025 0.47560 0.48044 0.48740 0.49836 0.53225 0.53512 0.54017 0.92799</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.63602979D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00196773 0.00000256 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000096 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="226">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="226">2.82621 2.63157 2.37229 2.78396 2.80956 2.81302 2.58559 2.58480 2.93580 2.08711 2.11346 2.86617 2.08834 2.91179 2.11571 2.08754 2.91035 2.11558 2.08929 2.67631 2.67933 2.08606 2.08883 2.09016 2.08384 2.08836 2.09021 2.67109 2.07326 2.66747 2.07010 2.67120 2.07050 2.67404 2.07076 2.83150 2.07055 2.67677 2.67672 2.66764 2.06734 2.66905 2.06444 2.07015 2.07046 2.04079 1.98594 1.97453 1.98504 2.04242 1.96612 1.91171 1.97150 1.87670 1.87133 1.86118 1.86280 1.89644 1.87599 1.96136 1.92555 1.93792 1.97446 1.94550 1.87402 1.91631 1.89227 1.85620 1.97321 1.93896 1.87971 1.92441 1.88395 1.85855 2.09188 2.11096 2.07940 1.92078 1.95613 1.92563 1.88319 1.89975 1.87675 1.91210 1.95763 1.92400 1.89473 1.89709 1.87696 2.10377 2.08818 2.09121 2.10128 2.08420 2.09740 2.09525 2.09252 2.09537 2.09802 2.09234 2.09283 2.17100 1.94530 2.16637 2.08860 2.09712 2.09745 2.07102 2.14279 2.06936 2.07196 2.08973 2.12149 2.06938 2.09977 2.11404 2.15550 2.01919 2.10849 2.15776 2.01827 2.10716 1.76781 -2.39646 -0.29793 0.17640 -2.99850 2.55647 0.46866 -1.60305 -1.42628 2.76909 0.69739 -1.28112 0.88855 2.91500 2.70675 -1.40677 0.61968 2.67250 -1.43633 0.59274 -1.30981 0.86455 2.89362 0.00000 3.14133 0.00127 -3.14129 -1.06363 -3.14082 0.96939 1.04435 -1.03284 3.07737 3.04004 0.96285 -1.21013 2.44349 -0.74525 -1.78232 1.31213 0.38382 -2.80492 -0.99039 1.10528 -3.08708 3.10729 -1.08023 1.01061 1.08616 -3.10135 -1.01052 -1.03328 1.07204 -3.12017 3.06765 -1.11022 0.98076 1.04403 -3.13384 -1.04285 3.08945 -0.06089 -0.00585 3.12699 -3.09671 0.07157 -0.00193 -3.11684 0.00678 3.13907 -3.12605 0.00624 0.00879 -3.13051 3.12350 -0.01580 0.00010 3.13454 -3.13217 0.00227 -0.00785 3.14090 3.13145 -0.00299 -3.08199 0.06437 0.02641 -3.11043 -3.13661 0.00392 0.00042 3.14096 3.13756 -0.00362 0.00072 -3.14046 -0.00082 3.14104 -3.14133 0.00053 -0.00164 3.14096 3.13953 -0.00105</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">0.000086 0.000010 0.008530 0.001968</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.107944e-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">6 16 16 5 7 8 21 22 6 23 24 9 25 10 26 27 11 28 29 12 13 30 31 32 33 34 35 14 36 15 37 17 38 17 39 18 40 19 20 21 41 22 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4956 1.3926 1.2554 1.4732 1.4868 1.4886 1.3682 1.3678 1.5536 1.1044 1.1184 1.5167 1.1051 1.5409 1.1196 1.1047 1.5401 1.1195 1.1056 1.4162 1.4178 1.1039 1.1054 1.1061 1.1027 1.1051 1.1061 1.4135 1.0971 1.4116 1.0955 1.4135 1.0957 1.415 1.0958 1.4984 1.0957 1.4165 1.4165 1.4117 1.094 1.4124 1.0925 1.0955 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">6 5 5 7 21 3 3 3 6 6 23 1 1 1 5 5 9 3 3 3 10 10 26 3 3 3 11 11 28 6 6 12 7 7 7 30 30 31 8 8 8 33 33 34 9 9 14 9 9 15 12 12 17 13 13 17 1 1 2 14 14 15 16 16 19 18 18 21 18 18 22 4 4 19 4 4 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">16 7 8 8 22 6 23 24 23 24 24 5 9 25 9 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 13 13 30 31 32 31 32 32 33 34 35 34 35 35 14 36 36 15 37 37 17 38 38 17 39 39 2 18 18 15 40 40 19 20 20 21 41 41 22 42 42 19 43 43 20 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">116.9286 113.7857 113.132 113.7343 117.0218 112.6503 109.5328 112.9584 107.527 107.2191 106.6377 106.7305 108.6581 107.4862 112.3776 110.3257 111.0344 113.1284 111.4688 107.3735 109.7963 108.4192 106.3527 113.0565 111.0944 107.6995 110.2605 107.9421 106.4869 119.856 120.9488 119.141 110.0524 112.0778 110.3303 107.8986 108.8474 107.5298 109.5552 112.1641 110.2368 108.5601 108.6952 107.5419 120.5369 119.6439 119.8172 120.3945 119.4157 120.1721 120.0493 119.8926 120.056 120.2078 119.882 119.9101 124.389 111.4575 124.124 119.6679 120.1561 120.1748 118.661 122.7731 118.5654 118.7146 119.7328 121.5526 118.5666 120.3079 121.1255 123.5011 115.691 120.8078 123.6304 115.6383 120.7314</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">16 16 16 6 6 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 22 22 21 21 3 3 3 23 23 23 24 24 24 1 1 5 5 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 6 6 13 13 6 6 12 12 9 9 36 36 9 9 37 37 12 12 38 38 13 13 39 39 1 1 2 2 16 16 20 20 16 16 19 19 18 18 41 41 18 18 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">6 6 6 16 16 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 21 21 22 22 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">5 9 25 2 18 6 23 24 6 23 24 10 26 27 10 26 27 11 28 29 11 28 29 19 43 20 44 1 9 25 1 9 25 1 9 25 12 13 12 13 12 13 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 36 14 36 15 37 15 37 17 38 17 38 17 39 17 39 15 40 15 40 14 40 14 40 19 20 19 20 21 41 21 41 22 42 22 42 4 43 4 43 4 44 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">101.2878 -137.3068 -17.0703 10.107 -171.8013 146.475 26.8521 -91.8478 -81.7197 158.6574 39.9575 -73.4027 50.9102 167.0172 155.0854 -80.6017 35.5053 153.123 -82.2956 33.9616 -75.0464 49.535 165.7922 -0.0003 179.9849 0.0725 -179.9824 -60.9414 -179.9556 55.5419 59.8367 -59.1775 176.32 174.1814 55.1672 -69.3353 140.0018 -42.6996 -102.1192 75.1794 21.9912 -160.7102 -56.7453 63.3277 -176.8765 178.0346 -61.8924 57.9034 62.2326 -177.6944 -57.8986 -59.2027 61.4233 -178.7723 175.7632 -63.6109 56.1935 59.8185 -179.5556 -59.7512 177.0126 -3.4889 -0.335 179.1636 -177.4283 4.1007 -0.1106 -178.5816 0.3884 179.8555 -179.1093 0.3578 0.5038 -179.3648 178.9632 -0.9054 0.0058 179.596 -179.4604 0.1299 -0.4497 179.9601 179.4188 -0.1714 -176.5848 3.688 1.5129 -178.2143 -179.7145 0.2247 0.0243 179.9635 179.7688 -0.2075 0.0414 -179.9349 -0.0472 179.9684 -179.9852 0.0303 -0.094 179.9637 179.8821</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.1619"
                                 y3="0.2984"
                                 z3="-0.0481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.9032"
                                 y3="-1.2765"
                                 z3="-1.5544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="1.8788" y3="2.3312" z3="0.0792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.0002"
                                 y3="0.7086"
                                 z3="0.5703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.1460" y3="0.9257" z3="0.3828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.1921"
                                 y3="0.0092"
                                 z3="-0.3932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.7325" y3="3.2002" z3="0.8884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.0845"
                                 y3="2.5945"
                                 z3="-1.3445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.4561"
                                 y3="-1.4494"
                                 z3="-0.0899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5318"
                                 y3="2.9401"
                                 z3="2.3717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.7523"
                                 y3="4.0363"
                                 z3="-1.6898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3626"
                                 y3="-2.1486"
                                 z3="-0.8683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.7852"
                                 y3="-2.0540"
                                 z3="0.9594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6056"
                                 y3="-3.4933"
                                 z3="-0.5887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.0286"
                                 y3="-3.3987"
                                 z3="1.2391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.1083"
                                 y3="-0.4205"
                                 z3="-0.7078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.9387"
                                 y3="-4.1185"
                                 z3="0.4650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.4682"
                                 y3="-0.0259"
                                 z3="-0.2614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.4769"
                                 y3="-0.9603"
                                 z3="-0.2894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.6816"
                                 y3="1.2630"
                                 z3="0.1680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.7272"
                                 y3="-0.5427"
                                 z3="0.1375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.9675"
                                 y3="1.5811"
                                 z3="0.5743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.9634"
                                 y3="0.7218"
                                 z3="1.4434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.1910"
                                 y3="0.6628"
                                 z3="0.1709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.3047"
                                 y3="0.1265"
                                 z3="-1.4763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.7940"
                                 y3="3.0850"
                                 z3="0.6350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.4676"
                                 y3="4.2512"
                                 z3="0.7342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.1080"
                                 y3="2.3607"
                                 z3="-1.6636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.4023"
                                 y3="2.0070"
                                 z3="-1.9634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.4704"
                                 y3="2.8932"
                                 z3="2.6388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.0284"
                                 y3="2.0250"
                                 z3="2.7088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.9745"
                                 y3="3.7603"
                                 z3="2.9486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.7843"
                                 y3="4.3403"
                                 z3="-1.2765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.5210"
                                 y3="4.7363"
                                 z3="-1.3487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.6912"
                                 y3="4.1486"
                                 z3="-2.7785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.8886"
                                 y3="-1.6700"
                                 z3="-1.6892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.0938"
                                 y3="-1.5134"
                                 z3="1.5988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.3150"
                                 y3="-4.0536"
                                 z3="-1.1908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.5145"
                                 y3="-3.8838"
                                 z3="2.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.1294"
                                 y3="-5.1650"
                                 z3="0.6838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.3220"
                                 y3="-1.9802"
                                 z3="-0.6217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.9085"
                                 y3="2.0223"
                                 z3="0.1884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.5692"
                                 y3="-1.2271"
                                 z3="0.1436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.2090"
                                 y3="2.5802"
                                 z3="0.9222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O2/c1-3-20(4-2)14-17(15-8-6-5-7-9-15)22-18(21)16-10-12-19-13-11-16/h5-13,17H,3-4,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,14,15,12,13,19,20,21,22,5,9,18,6,16,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.2,21.1/rA:44OO1NN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s6;s7;s8;s9;s9;s12;s13;s1s2;s14s15;s16;s18;s18;s4s19;s4s20;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.301907 0.000000 2.883217 4.839801 0.000000 4.894878 5.023981 7.084818 0.000000 2.430140 4.230845 1.462532 7.151955 0.000000 1.426901 2.718767 2.467064 6.305717 1.533647 0.000000 4.204168 6.263101 1.462453 8.130431 2.402699 3.767998 0.000000 3.463963 4.894390 1.462382 7.577338 2.402549 2.895708 2.402627 0.000000 2.382116 2.782256 3.807914 6.839345 2.518036 1.513011 4.919863 4.280425 0.000000 4.482190 6.707697 2.460229 8.059507 2.856987 4.246133 1.519247 3.758944 5.146291 0.000000 4.509017 5.941032 2.460230 7.859892 3.758524 4.267614 2.882182 1.519334 5.721916 4.278441 0.000000 3.610213 3.449165 4.604392 8.027701 3.326182 2.500378 5.642028 4.775050 1.384388 6.034989 6.268996 0.000000 2.728707 3.126402 4.604421 6.422944 3.326087 2.500378 5.603895 5.348335 1.384442 5.475969 6.711579 2.416118 0.000000 4.725282 4.261274 5.907548 8.766267 4.547813 3.782024 6.855718 6.156630 2.397432 7.082235 7.657377 1.394791 2.789633 0.000000 4.091787 4.004900 5.907619 7.325547 4.547776 3.782184 6.824350 6.611230 2.397659 6.612320 8.023803 2.789882 1.394881 2.415933 0.000000 1.359299 1.221284 4.136906 4.249152 3.686751 2.361240 5.514442 4.437295 2.831357 5.833291 5.386132 3.880623 3.005532 4.821757 4.150474 0.000000 4.917804 4.497926 6.461506 8.453420 5.049127 4.281568 7.373788 6.954129 2.768558 7.335605 8.436745 2.416172 2.416020 1.394960 1.394857 4.933039 0.000000 2.338736 2.384339 4.956646 2.764460 4.755142 3.662840 6.227121 5.363458 4.178025 6.382035 6.029462 5.311385 4.023450 6.154140 5.084770 1.484692 6.057871 0.000000 3.554121 2.885158 6.297091 2.417593 5.968740 4.769724 7.566612 6.684236 4.961200 7.641927 7.366930 5.987232 4.573967 6.595641 5.346180 2.465098 6.314433 1.375268 0.000000 2.706666 3.546608 4.684676 2.417666 4.844134 4.110050 5.795188 5.174578 4.954209 5.903262 5.549962 6.177126 4.862870 7.151886 6.053452 2.465050 7.099009 1.375204 2.405157 0.000000 4.645843 4.245464 7.204300 1.351886 7.032585 5.968614 8.379754 7.644449 6.253560 8.355515 8.141879 7.338652 5.774608 7.937466 6.519163 3.718320 7.571514 2.351443 1.385599 2.728729 0.000000 4.063901 4.699700 5.914981 1.351940 6.151512 5.479817 6.900010 6.429267 6.248242 6.878839 6.623463 7.487451 5.995866 8.384972 7.085293 3.718226 8.208568 2.351328 2.728622 1.385571 2.297491 0.000000 2.630730 4.604064 2.111485 7.018134 1.095349 2.115609 2.653678 3.360663 2.706007 2.470966 4.565897 3.707090 3.054092 4.723232 4.230143 3.920185 4.938257 4.806712 5.952220 4.847223 6.933142 6.055519 0.000000 3.379747 4.847682 2.124579 8.201059 1.098200 2.177384 2.676458 2.692999 2.745776 3.234835 4.112489 3.109687 3.713571 4.265308 4.723643 4.519915 4.951321 5.717319 6.878024 5.903192 8.009509 7.228425 1.769107 0.000000 2.054318 2.617123 2.758600 6.654260 2.191520 1.095237 4.132560 2.591618 2.104397 4.922319 3.941125 2.581646 3.310150 3.947547 4.458325 2.590824 4.710693 3.966608 5.045153 4.459366 6.279809 5.840969 3.051707 2.561057 0.000000 4.886810 6.773466 2.131928 9.109853 2.728019 4.157839 1.097390 2.661090 5.152867 2.151807 3.237006 5.630221 5.963844 6.795864 7.074655 6.174479 7.440528 7.049566 8.371676 6.743231 9.274619 7.906091 3.096663 2.538907 4.405329 0.000000 4.811537 6.866983 2.112371 8.267098 3.359443 4.570831 1.094783 2.685594 5.848001 2.098693 2.536457 6.598217 6.529681 7.857887 7.800424 6.057327 8.390714 6.606582 7.971485 5.980316 8.666180 6.968896 3.635086 3.703678 4.822012 1.768955 0.000000 4.189889 5.415799 2.132875 8.571036 2.678138 3.288486 2.712649 1.097287 4.440965 4.117203 2.155515 4.639171 5.636054 5.973034 6.776449 5.140604 6.919410 6.225434 7.501891 6.170832 8.547751 7.461814 3.694530 2.501029 2.877259 2.505747 3.119863 0.000000 3.005729 4.032863 2.122351 7.006960 2.688299 2.549690 3.365401 1.092516 3.931869 4.575974 2.077358 4.403457 5.041358 5.795777 6.294224 3.711118 6.611097 4.691509 5.950944 4.666331 6.963155 5.954499 3.684136 3.092177 1.945012 3.692424 3.667198 1.767596 0.000000 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7.720932 7.190775 6.868203 6.453663 8.078794 8.880628 9.485602 9.452564 4.962008 2.451921 4.296906 0.000000 5.969462 5.415407 7.524716 9.238141 6.098156 5.367570 8.389408 8.020340 3.854559 8.288762 9.510000 3.400304 3.400169 2.154206 2.154051 5.910121 1.086003 6.960006 7.075113 8.045555 8.287163 9.093627 5.937926 5.945865 5.774611 8.416399 9.422406 7.943809 7.679448 8.318106 7.523625 9.246864 9.798102 10.115342 9.945988 4.292148 4.279612 2.480924 2.480625 0.000000 3.937927 2.686209 6.791741 3.386276 6.273141 4.938322 8.110112 7.119028 4.836817 8.211989 7.942772 5.692438 4.401638 6.117761 4.939883 2.709344 5.781713 2.162887 1.083796 3.398836 2.148808 3.811816 6.284974 7.073389 5.155083 8.824568 8.613262 7.827763 6.325894 7.572845 8.213491 9.238306 7.565658 8.931996 8.206470 6.309305 4.100758 6.976577 5.055076 6.447096 0.000000 2.465436 3.863944 3.801445 3.380867 4.204675 3.742265 4.839042 4.315234 4.842591 5.032437 4.580970 6.062616 4.946381 7.169576 6.254420 2.722272 7.251681 2.170416 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0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2804036 0.2270517 0.1471521</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.96531 -9.93692 -9.93619 -9.93441 -9.92515 -9.91919 -9.91731 -9.91615 -9.91519 -9.91128 -9.90301 -9.90231 -9.90176 -9.90089 -9.89968 -9.88221 -9.88175 -1.04331 -0.96040 -0.88251 -0.86054 -0.79356 -0.76743 -0.72881 -0.70864 -0.69971 -0.68295 -0.68002 -0.65357 -0.61871 -0.58669 -0.57942 -0.56930 -0.55924 -0.54990 -0.52270 -0.50506 -0.49854 -0.47789 -0.45300 -0.44519 -0.43578 -0.43094 -0.42680 -0.41889 -0.41223 -0.40430 -0.40177 -0.39804 -0.39568 -0.39035 -0.37819 -0.37578 -0.37290 -0.36005 -0.35562 -0.33920 -0.33186 -0.32904 -0.32487 -0.32097 -0.31944 -0.31535 -0.30737 -0.30078 -0.29538 -0.28553 -0.27163 -0.26640 -0.25218 -0.24171 -0.22996 -0.21747 -0.20500 -0.17245</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.08960 -0.05168 -0.03693 -0.03411 -0.01022 0.06211 0.07803 0.07862 0.08970 0.09448 0.09561 0.09715 0.10553 0.11430 0.12068 0.12682 0.13179 0.13459 0.13745 0.14146 0.14594 0.14827 0.15048 0.15328 0.15810 0.16021 0.16527 0.16772 0.17916 0.18243 0.18376 0.18895 0.19665 0.19955 0.20405 0.20676 0.21387 0.21561 0.22464 0.22869 0.23436 0.24180 0.24751 0.25826 0.26510 0.27144 0.27714 0.27759 0.28366 0.28529 0.28798 0.29437 0.30034 0.30690 0.31226 0.31750 0.32008 0.32433 0.32627 0.33214 0.34441 0.35069 0.35109 0.35796 0.36175 0.36851 0.37184 0.37353 0.38175 0.38415 0.39603 0.39829 0.40770 0.41311 0.41947 0.42360 0.42797 0.43180 0.44027 0.44523 0.44760 0.45336 0.46751 0.47214 0.48452 0.49017 0.49532 0.49813 0.51347 0.52164 0.53102 0.54191 0.55986 0.56309 0.59106 0.59308 0.60401 0.62291 0.62588 0.62864 0.64777 0.65516 0.65772 0.66615 0.67060 0.67889 0.70984 0.72174 0.73366 0.75500 0.77018 0.78174 0.80355 0.83468 0.84707 0.85686 0.88166 0.89307 0.90261 0.91468 0.91596 0.92868 0.93098 0.94137 0.94506 0.95132 0.97928 0.99062 1.00230 1.02044 1.03575 1.04313 1.04380 1.06091 1.06890 1.07536 1.09365 1.10021 1.11674 1.11855 1.13584 1.15122 1.15470 1.17322 1.17789 1.20413 1.22123 1.23929 1.25519 1.26723 1.29902 1.31247 1.33318 1.35417 1.37450 1.40693 1.42086 1.50301 1.52257 1.59078 1.73853 1.82189 22.30619 22.36096 22.51112 22.51220 22.51384 22.54553 22.56495 22.56968 22.60966 22.62105 22.65405 22.65720 22.66329 22.67864 22.69092 22.70280 22.75458 22.81097 31.50723 31.55212 41.55069 41.57325</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
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                  </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"
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                                 y3="-0.246628"
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                           </atom>
                           <atom elementType="O"
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                                 x3="-0.731164"
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                                 z3="-2.021357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.770739"
                                 y3="2.005178"
                                 z3="-0.225633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.734462"
                                 y3="1.389906"
                                 z3="1.084546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
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                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
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                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O2/c1-3-20(4-2)14-17(15-8-6-5-7-9-15)22-18(21)16-10-12-19-13-11-16/h5-13,17H,3-4,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,14,15,12,13,19,20,21,22,5,9,18,6,16,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.2,21.1/rA:44OO1NN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s6;s7;s8;s9;s9;s12;s13;s1s2;s14s15;s16;s18;s18;s4s19;s4s20;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 4.638949 5.538225 2.163870 7.924069 2.708340 4.215437 1.119584 2.950783 5.176725 2.190024 3.886198 6.077952 5.570239 7.150610 6.726903 5.199542 7.438672 5.912283 6.892299 6.035727 7.806980 7.095821 2.609394 2.912433 4.699473 0.000000 4.685261 4.920873 2.100377 7.121347 3.392714 4.587668 1.104680 2.542688 5.887796 2.161063 2.724293 6.827199 6.444961 8.073855 7.754117 4.753364 8.485598 5.290918 5.965948 5.641189 6.830429 6.561534 3.599802 3.886053 4.815112 1.780510 0.000000 4.814701 4.658519 2.160735 8.578741 2.940939 3.969454 2.701456 1.119518 5.116296 4.212207 2.195292 5.533168 6.119514 6.790742 7.278334 4.974638 7.572909 6.110014 6.825215 6.810896 8.026590 8.015568 3.755778 2.742116 3.758680 2.751258 2.669184 0.000000 3.716278 3.193720 2.106886 7.777583 2.520791 2.814763 3.407725 1.105604 4.029958 4.620888 2.154833 4.344912 5.244193 5.710663 6.421476 3.733998 6.621310 5.075603 5.769750 5.980198 7.101402 7.266629 3.600453 2.530295 2.227031 3.806883 3.615200 1.782755 0.000000 3.573242 4.410660 2.767035 4.960104 3.546445 4.238414 2.181570 3.981212 5.417842 1.103896 4.155233 6.689250 5.558347 7.842722 6.901808 3.670987 7.937593 3.599179 4.434103 3.471365 5.016338 4.228044 3.290505 4.523039 4.793122 3.106723 2.511325 4.599469 4.721410 0.000000 3.514529 5.110572 2.848583 6.019905 2.927896 3.855123 2.208255 4.297691 4.652180 1.105360 5.033952 5.948994 4.513681 6.910406 5.721463 4.238856 6.816588 4.449071 5.609201 4.045009 6.259904 4.972297 2.172161 3.757524 4.708770 2.568408 3.099642 4.695582 4.915882 1.786176 0.000000 4.936577 6.002691 3.474582 6.521146 4.139568 5.263538 2.186745 4.628518 6.262125 1.106065 4.998624 7.485651 6.265950 8.527153 7.479773 5.311325 8.527579 5.358642 6.225716 5.056683 6.724287 5.708659 3.639119 4.843072 5.922054 2.516781 2.488118 4.847466 5.527852 1.797454 1.783731 0.000000 4.097134 2.694286 2.776560 6.375193 3.944281 4.100619 3.602420 2.173647 5.590335 4.426840 1.102718 6.235304 6.592793 7.647564 7.939783 3.349856 8.404318 4.152227 4.319665 5.253701 5.506684 6.236530 4.759362 4.505972 3.610448 4.491447 3.278833 3.104038 2.479643 4.021361 5.091862 5.217437 0.000000 5.125923 4.319447 2.834426 7.271368 4.267242 5.002451 2.939580 2.208466 6.467920 3.977090 1.105112 7.176348 7.354089 8.551582 8.700980 4.681132 9.236053 5.332939 5.597576 6.152167 6.592080 7.050369 4.914596 4.688418 4.750120 3.660636 2.150021 2.586990 3.096077 3.832811 4.877761 4.460877 1.792495 0.000000 5.466538 4.182652 3.474730 8.156989 4.605440 5.039117 4.148600 2.184897 6.414591 5.372105 1.106089 6.793705 7.553735 8.172883 8.814488 4.950104 9.090544 5.908538 6.099400 6.969612 7.279278 7.993239 5.525110 4.770470 4.430908 4.708190 3.632014 2.510970 2.491187 5.254907 6.093261 6.016800 1.794807 1.783690 0.000000 3.992950 4.490012 4.713195 8.851255 3.655060 2.738810 6.039923 4.724715 2.178637 6.750657 5.883854 1.097123 3.438470 2.178022 3.918790 4.678833 3.441541 6.081445 7.073132 6.695751 8.384377 8.081910 4.326476 3.320668 2.417328 6.175378 6.764628 5.130505 3.812278 6.926772 6.387500 7.776754 5.814640 6.816435 6.184679 0.000000 2.614725 4.905680 4.426007 6.517589 3.261955 2.758877 5.027640 5.619240 2.176221 4.663986 6.704732 3.435026 1.095451 3.920244 2.178728 3.961023 3.443685 4.514173 5.915166 4.107840 6.741988 5.300531 2.702071 3.821378 3.789314 5.258645 6.061745 6.202276 5.462047 4.831441 3.757352 5.539157 6.473207 7.143038 7.588733 4.341550 0.000000 5.774628 6.733459 6.852620 10.473176 5.543733 4.714849 8.001694 7.064026 3.447504 8.525338 8.328147 2.177628 3.920587 1.095663 3.439916 6.694148 2.179439 7.916797 9.007365 8.245003 10.199844 9.561945 5.849197 5.098575 4.753137 7.951691 8.867900 7.331719 6.233664 8.812309 7.916408 9.485863 8.279672 9.207177 8.649795 2.505066 5.015855 0.000000 4.922551 7.017554 6.661782 8.588194 5.296149 4.727890 7.271763 7.695286 3.446314 6.992558 8.930670 3.917509 2.175904 3.438815 1.095800 6.212843 2.179333 6.785296 8.127583 6.322970 8.896110 7.358693 4.777443 5.442580 5.579114 7.267452 8.348074 8.123049 7.363203 7.282825 6.000718 7.760600 8.757359 9.455308 9.707540 5.014522 2.508127 4.346171 0.000000 6.129230 7.745285 7.625416 10.368557 6.177282 5.452302 8.505261 8.274496 3.936582 8.628504 9.595328 3.442532 3.443431 2.180534 2.182085 7.298068 1.095689 8.203990 9.448100 8.102035 10.420330 9.270559 6.028091 5.947128 5.942643 8.406890 9.525598 8.585213 7.668790 8.961115 7.769325 9.485265 9.493988 10.314841 10.147164 4.347112 4.349337 2.512726 2.512187 0.000000 4.062436 2.573102 5.257699 3.435405 5.828893 5.104338 6.056292 5.533238 6.242491 5.906641 4.954100 7.081005 6.829180 8.296126 8.075962 2.702447 8.742306 2.177229 1.093991 3.429867 2.192222 3.863000 6.276875 6.762468 4.830699 7.129324 6.085158 6.637746 5.478656 4.969678 6.206417 6.750232 3.873047 5.331485 5.570904 6.964258 6.492853 9.035840 8.676222 9.755192 0.000000 2.442217 4.048458 4.475906 3.432206 4.274788 3.824257 4.821055 5.737662 4.377828 3.895416 6.146145 5.728059 4.033559 6.597090 5.188161 2.796841 6.372590 2.182114 3.432239 1.092456 3.864155 2.187123 3.895370 5.333309 4.549330 5.582984 5.511581 6.620546 5.877174 3.340264 3.411852 4.699388 5.569549 6.334116 7.170642 6.275230 3.150864 7.639260 5.373121 7.292439 4.342895 0.000000 5.815458 4.987486 7.142166 2.090864 7.740266 7.133283 7.568897 7.669466 8.151591 6.967789 7.013312 9.161011 8.397279 10.261681 9.578975 4.690001 10.453937 3.435999 2.185611 3.866903 1.095478 3.307448 7.914590 8.787381 7.105653 8.667334 7.549973 8.731853 7.805321 5.887059 7.246400 7.567493 6.000966 7.090350 7.711652 9.223552 7.816603 11.090472 9.948182 11.405422 2.545196 4.958703 0.000000 4.860917 5.848168 6.605442 2.090033 6.688838 6.309847 6.657743 7.807502 6.878623 5.438187 7.863886 8.194174 6.421565 8.991325 7.405208 4.737348 8.644698 3.434845 3.864192 2.185602 3.307289 1.095639 6.267911 7.778619 6.918181 7.494735 7.111054 8.714338 8.073432 4.650238 5.161604 5.889124 7.166016 7.840012 8.887418 8.727860 5.481900 10.022955 7.366596 9.465313 4.957795 2.536999 4.173961 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3290242 0.1891703 0.1490867</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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 15576 NPrTT= 79134 LenC2= 13733 LenP2D= 42908.</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= 264 RedAO= T EigKep= 1.02D-03 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 255 255 256 256 256 MxSgAt= 44 MxSgA2= 44.</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">-957.343800317965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.481245999188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137445681223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.578959212212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097713213025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.762956003051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.816003209162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.668919685982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.905963682931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.737406821012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068487135030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.746938328719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009531507707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.747416655432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000478326713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.747504665997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088010565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.747510610299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005944303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.747372082297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000138528002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.747372363369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.747372493325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.747372799836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.747372847520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.747372849675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.747372849798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.747372849806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-957.747372850</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.546687030733e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.809191209523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.107454771840e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231422 IEndB=      231422 NGot=  4160749568 MDV=  3548700457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3548700457 LenY=  3548630320</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.57071790e+00 3.14636217e-01 1.39558453e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 7 7 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">-0.006187743 0.026117936 0.016239440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012998804 -0.032053193 -0.035174766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001227436 -0.001152666 -0.002354721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010930012 0.003292254 0.004127284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023390358 -0.002520134 0.001457343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029996101 -0.018422315 -0.007527753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010832313 0.006928366 0.015045508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014480486 0.013176368 -0.007003907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687940 0.024445161 -0.004668167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006854138 0.002473271 0.011876719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004128938 0.010026317 -0.008745646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011183129 -0.006851723 -0.006221661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003642044 -0.009793719 0.018240071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009020569 -0.005612230 -0.006836659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004484188 -0.004762176 0.008385948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030364352 0.017370396 0.014675237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002109580 -0.013195554 0.002581199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041861959 -0.008321421 -0.008565851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012181522 -0.017353998 -0.003208782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093420 0.023477935 0.006941379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020974534 -0.007195334 0.002965316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013593520 0.016682413 0.006843868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000263620 0.000880522 0.005235062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010873495 -0.008518535 -0.005064429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001517781 0.002885537 -0.006599611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014758321 -0.001249514 -0.004324232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001989167 0.003869667 -0.006878994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014078396 -0.004047191 -0.004357599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003428896 -0.009403011 0.000310669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005759480 -0.001171287 -0.001075845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001121481 -0.005737250 0.003264193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002948256 0.004731457 0.004052597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004355104 -0.000279618 0.003966235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002881671 0.005461248 0.002558533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000156736 0.001202596 -0.006728690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001443201 0.004447452 -0.005773724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004417409 0.006074857 0.000675233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004149126 -0.003729729 -0.003718870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003295944 -0.003178912 0.004970809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001044437 -0.006664039 0.001062505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003833485 -0.004815080 -0.003209086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007168190 0.000483388 0.000184340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005749101 -0.005343756 -0.000016016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001388857 0.007345241 0.002395521</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041861959</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010815049</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">-957.783372219559</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783634419735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000262200176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783634539838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783581470229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053069609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783579917690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001552538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783582241230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002323540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783582283347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783582421825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783582423428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783582423752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783582423854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783582423860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-957.783582424</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.529603088455e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.764061884425e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.086092851914e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231422 IEndB=      231422 NGot=  4160749568 MDV=  3548700457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3548700457 LenY=  3548630320</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="264">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-18.808472 -18.762831 -14.008248 -13.989298 -10.035684 -9.967343 -9.945065 -9.944309 -9.943948 -9.930057 -9.927103 -9.925792 -9.924259 -9.920444 -9.918352 -9.914910 -9.914418 -9.914099 -9.913776 -9.912598 -9.883356 -9.876059 -1.009712 -0.934663 -0.871833 -0.838897 -0.787642 -0.755497 -0.722693 -0.701134 -0.685878 -0.682513 -0.673280 -0.643169 -0.611104 -0.583381 -0.576032 -0.560968 -0.556343 -0.541026 -0.518190 -0.501419 -0.489157 -0.471281 -0.444906 -0.436294 -0.431559 -0.429711 -0.419354 -0.411027 -0.406427 -0.399339 -0.396265 -0.392043 -0.388289 -0.382704 -0.380481 -0.375310 -0.364028 -0.356458 -0.350374 -0.338937 -0.329306 -0.326555 -0.325352 -0.314955 -0.313941 -0.311160 -0.307388 -0.302014 -0.290316 -0.288073 -0.265253 -0.257836 -0.248135 -0.236540 -0.233694 -0.229915 -0.208959 -0.163975 -0.101430 -0.057426 -0.049376 -0.045537 -0.009799 0.054372 0.073480 0.079913 0.081541 0.085652 0.090337 0.097224 0.100980 0.108072 0.113692 0.116215 0.121217 0.126403 0.133314 0.135051 0.140077 0.143278 0.148256 0.149345 0.151840 0.158337 0.160695 0.166337 0.168692 0.173706 0.178381 0.185968 0.190555 0.192848 0.195606 0.199391 0.205854 0.210679 0.212569 0.218413 0.225859 0.233883 0.240782 0.249703 0.260347 0.263939 0.267806 0.273195 0.275532 0.278154 0.284257 0.286481 0.293370 0.300520 0.305719 0.311241 0.315851 0.321532 0.326674 0.332238 0.335500 0.342202 0.343608 0.348286 0.357567 0.361460 0.365508 0.369108 0.376550 0.379398 0.384443 0.392087 0.398617 0.400596 0.401924 0.408166 0.412369 0.417442 0.426239 0.431281 0.432343 0.448668 0.452855 0.461398 0.466178 0.469286 0.478778 0.482215 0.494742 0.500327 0.508709 0.519097 0.531056 0.554802 0.559628 0.576471 0.585770 0.598721 0.604276 0.616010 0.621069 0.627671 0.641620 0.656636 0.664657 0.670589 0.680202 0.710893 0.746803 0.754744 0.779471 0.785281 0.806225 0.817653 0.828068 0.848596 0.860760 0.879404 0.887011 0.901266 0.907747 0.919435 0.931566 0.932213 0.939087 0.944281 0.969222 0.984134 1.001671 1.009280 1.013633 1.030042 1.037663 1.054433 1.055734 1.067444 1.092354 1.105508 1.108942 1.119704 1.126650 1.144391 1.155062 1.165286 1.180755 1.190897 1.208545 1.216754 1.222050 1.250715 1.281615 1.312616 1.313976 1.335687 1.372011 1.381350 1.407323 1.490033 1.505026 1.538051 1.736514 1.828886 22.279481 22.331154 22.491434 22.501040 22.505824 22.526281 22.549160 22.563308 22.595128 22.609773 22.634395 22.646510 22.652277 22.661229 22.672437 22.681536 22.714162 22.772129 31.499129 31.547303 41.534641 41.579066</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">29.115050 29.116779 22.046769 22.049378 15.956547 15.957410 15.953848 15.955467 15.955634 15.957186 15.953616 15.953784 15.954436 15.959226 15.959161 15.954698 15.955779 15.955741 15.956297 15.954572 15.957002 15.956837 2.477354 2.785170 1.828720 1.736976 1.507852 1.721225 1.607671 1.674542 1.395416 1.604614 1.538267 1.641732 1.659528 1.573913 1.570399 1.380094 1.452745 1.592025 1.453810 1.370163 1.427380 1.073586 1.557630 1.209671 1.348352 1.318002 1.355746 1.323037 1.648657 1.542020 1.385339 1.204917 1.356463 1.265855 1.203948 1.152642 1.391480 1.255269 1.332453 1.164613 1.422384 1.082352 1.205799 1.390040 1.579663 1.205764 1.297895 1.468543 1.457615 1.368046 1.479352 2.166628 1.323878 2.259409 1.230428 1.321951 1.887771 1.708144 1.860636 1.437021 1.492824 1.383882 2.124908 2.209091 1.229108 1.294464 1.120472 1.402810 1.819328 1.242152 1.362201 1.227702 1.619213 1.372039 1.122427 1.184746 1.256182 1.186269 1.495628 1.333421 1.255787 1.326622 1.293094 1.351141 1.269950 1.134771 1.146699 1.843746 1.313996 1.268159 1.358939 1.199468 1.401937 1.227649 1.374948 1.076380 1.406606 1.143262 1.234188 1.613846 1.224600 1.623916 1.474452 1.551958 1.372720 1.324530 1.104517 1.531887 1.514270 1.411137 1.470274 1.607027 1.442086 1.557162 1.876897 1.903290 1.663580 1.474308 1.814934 1.614767 1.808775 1.510897 1.845980 1.817298 1.751129 1.738112 1.854769 2.023138 1.956161 1.861965 2.099358 2.012326 1.930836 2.052216 1.931000 2.145058 2.131006 2.200338 2.146426 2.111851 2.040884 2.182638 2.111795 2.015721 1.921354 2.276500 2.012707 2.071484 2.219651 1.966957 1.974062 1.970099 2.576308 2.213525 2.238193 2.595590 2.069544 2.828352 2.877553 2.198131 2.219989 2.174406 2.045155 2.136456 2.143292 2.563727 2.472169 2.351612 2.492714 2.444529 2.399902 2.462768 2.673914 2.746776 2.571752 2.590195 3.013664 2.773202 2.925371 2.930163 2.868033 2.952752 2.823602 2.799320 2.903233 2.915068 2.943868 2.875057 2.949961 3.063611 2.942830 2.912712 2.806249 2.805777 2.743437 2.670707 2.641143 2.644831 2.747724 2.667402 2.762727 2.614387 2.627328 2.687408 2.660883 3.139254 2.779072 2.853404 2.758722 2.917653 3.022012 2.792158 2.725623 2.859078 2.947308 3.306584 3.313832 3.828643 5.133245 5.394596 57.410641 57.408590 57.403350 57.405845 57.405674 57.409023 57.406251 57.411082 57.402763 57.395542 57.389355 57.384668 57.387925 57.393859 57.392307 57.394826 57.384430 57.382190 80.069925 80.071701 105.847341 105.838473</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.529603088455D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11132.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-26T17:13:30.000+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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N N 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="44">-0.246136 -0.191519 -0.029003 0.018030 -0.448822 -0.201728 -0.321438 -0.319439 0.488279 -0.747580 -0.743930 -0.450458 -0.387628 -0.232156 -0.242154 0.199284 -0.248610 0.271418 -0.313802 -0.304580 -0.356383 -0.358022 0.254696 0.214070 0.257361 0.179407 0.233120 0.183984 0.222323 0.238217 0.225275 0.223096 0.234580 0.224061 0.219455 0.238410 0.266832 0.230211 0.231894 0.232973 0.273379 0.282614 0.250884 0.249537</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="264">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="264">-18.80847 -18.76283 -14.00825 -13.98930 -10.03568 -9.96734 -9.94506 -9.94431 -9.94395 -9.93006 -9.92710 -9.92579 -9.92426 -9.92044 -9.91835 -9.91491 -9.91442 -9.91410 -9.91378 -9.91260 -9.88336 -9.87606 -1.00971 -0.93466 -0.87183 -0.83890 -0.78764 -0.75550 -0.72269 -0.70113 -0.68588 -0.68251 -0.67328 -0.64317 -0.61110 -0.58338 -0.57603 -0.56097 -0.55634 -0.54103 -0.51819 -0.50142 -0.48916 -0.47128 -0.44491 -0.43629 -0.43156 -0.42971 -0.41935 -0.41103 -0.40643 -0.39934 -0.39627 -0.39204 -0.38829 -0.38270 -0.38048 -0.37531 -0.36403 -0.35646 -0.35037 -0.33894 -0.32931 -0.32656 -0.32535 -0.31495 -0.31394 -0.31116 -0.30739 -0.30201 -0.29032 -0.28807 -0.26525 -0.25784 -0.24814 -0.23654 -0.23369 -0.22992 -0.20896 -0.16398 -0.10143 -0.05743 -0.04938 -0.04554 -0.00980 0.05437 0.07348 0.07991 0.08154 0.08565 0.09034 0.09722 0.10098 0.10807 0.11369 0.11621 0.12122 0.12640 0.13331 0.13505 0.14008 0.14328 0.14826 0.14934 0.15184 0.15834 0.16069 0.16634 0.16869 0.17371 0.17838 0.18597 0.19055 0.19285 0.19561 0.19939 0.20585 0.21068 0.21257 0.21841 0.22586 0.23388 0.24078 0.24970 0.26035 0.26394 0.26781 0.27320 0.27553 0.27815 0.28426 0.28648 0.29337 0.30052 0.30572 0.31124 0.31585 0.32153 0.32667 0.33224 0.33550 0.34220 0.34361 0.34829 0.35757 0.36146 0.36551 0.36911 0.37655 0.37940 0.38444 0.39209 0.39862 0.40060 0.40192 0.40817 0.41237 0.41744 0.42624 0.43128 0.43234 0.44867 0.45285 0.46140 0.46618 0.46929 0.47878 0.48221 0.49474 0.50033 0.50871 0.51910 0.53106 0.55480 0.55963 0.57647 0.58577 0.59872 0.60428 0.61601 0.62107 0.62767 0.64162 0.65664 0.66466 0.67059 0.68020 0.71089 0.74680 0.75474 0.77947 0.78528 0.80623 0.81765 0.82807 0.84860 0.86076 0.87940 0.88701 0.90127 0.90775 0.91944 0.93157 0.93221 0.93909 0.94428 0.96922 0.98413 1.00167 1.00928 1.01363 1.03004 1.03766 1.05443 1.05573 1.06744 1.09235 1.10551 1.10894 1.11970 1.12665 1.14439 1.15506 1.16529 1.18075 1.19090 1.20855 1.21675 1.22205 1.25072 1.28162 1.31262 1.31398 1.33569 1.37201 1.38135 1.40732 1.49003 1.50503 1.53805 1.73651 1.82889 22.27948 22.33115 22.49143 22.50104 22.50582 22.52628 22.54916 22.56331 22.59513 22.60977 22.63439 22.64651 22.65228 22.66123 22.67244 22.68154 22.71416 22.77213 31.49913 31.54730 41.53464 41.57907</array>
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                                dataType="xsd:double"
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                           <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">16  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">17  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">18  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">19  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">20  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">21  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">22  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">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="264">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="264">1.13238 0.85927 0.94457 0.92498 1.00708 1.21808 1.19457 0.21256 0.42459 0.38545 1.13252 0.85915 0.97297 0.86848 1.26435 1.06637 1.04634 0.43383 0.39110 0.22858 1.15936 0.83095 0.82484 0.75676 1.22446 0.89089 0.90421 0.42414 0.04780 0.04045 1.15983 0.83029 0.89730 0.74358 1.09968 0.83521 0.96745 0.24565 0.24545 -0.02306 1.17434 0.81413 0.73366 0.63970 0.89863 0.80469 0.92859 0.18700 0.02184 0.19006 1.17444 0.81381 0.74035 0.66913 0.68837 0.90644 0.95519 0.00832 0.05357 0.18560 1.17435 0.81426 0.73387 0.61563 0.90776 0.86365 0.85117 0.15738 0.13994 0.06774 1.17436 0.81425 0.73431 0.61629 0.89400 0.92047 0.80677 0.14768 0.13316 0.06913 1.17438 0.81394 0.75421 0.40758 0.81712 0.87258 0.90240 0.09810 -0.11820 -0.22915 1.17426 0.81433 0.72677 0.68423 0.90037 0.91535 0.88900 0.18523 0.20902 0.16774 1.17425 0.81433 0.72581 0.68916 0.91094 0.89672 0.90063 0.20416 0.18153 0.19289 1.17439 0.81403 0.75130 0.56653 0.80740 0.88876 0.91576 0.20766 0.11206 0.21188 1.17438 0.81401 0.75223 0.55115 0.81333 0.89927 0.90126 0.21741 0.11892 0.13561 1.17442 0.81415 0.75569 0.52141 0.80620 0.89090 0.90641 0.21561 0.08557 0.05143 1.17442 0.81413 0.75512 0.52703 0.79926 0.88715 0.91759 0.16955 0.03612 0.15012 1.17461 0.81386 0.80696 0.21965 0.86007 0.74283 0.84406 0.05327 0.14990 0.08302 1.17443 0.81416 0.75588 0.53595 0.80103 0.90516 0.89451 0.18474 0.15709 0.01588 1.17438 0.81391 0.75990 0.44777 0.88326 0.79444 0.92139 -0.04662 0.17414 -0.17770 1.17439 0.81400 0.75573 0.55662 0.89336 0.76362 0.95449 -0.00119 0.18733 0.18548 1.17439 0.81397 0.75566 0.55934 0.92199 0.77242 0.91742 0.09077 0.21604 0.05029 1.17444 0.81418 0.76893 0.49795 0.92932 0.78045 0.86993 0.17679 0.21564 0.10142 1.17443 0.81416 0.76809 0.49879 0.86983 0.76624 0.94406 0.13764 0.20715 0.15326 0.51537 0.26002 0.50981 0.27589 0.51026 0.23596 0.51308 0.29824 0.51763 0.27510 0.51298 0.29715 0.51853 0.27305 0.50882 0.25804 0.51290 0.28394 0.50935 0.28170 0.50760 0.23409 0.51271 0.28564 0.50956 0.28429 0.51572 0.24753 0.51496 0.24094 0.51583 0.25597 0.51592 0.25728 0.51562 0.25370 0.50828 0.22405 0.50996 0.23488 0.51571 0.23877 0.51587 0.24083</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N N 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="44">-0.303527 -0.263680 -0.103849 -0.001382 -0.392650 -0.195212 -0.325743 -0.310419 0.507055 -0.666294 -0.690424 -0.449772 -0.377574 -0.221775 -0.230472 0.251769 -0.238827 0.255130 -0.283839 -0.272300 -0.329043 -0.333662 0.224614 0.214303 0.253774 0.188683 0.207273 0.189870 0.208421 0.233137 0.203166 0.208952 0.258309 0.201650 0.206146 0.236754 0.244104 0.228201 0.226803 0.230680 0.267672 0.255160 0.245517 0.243302</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">1.49707462e+00 -2.05930212e-01 3.30131756e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.8052 -0.5234 0.8391</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9316</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.1362 -123.9716 -126.3124</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0754 2.4171 -3.3018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.6628 5.5018 3.1610 0.0754 2.4171 -3.3018</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.2802 -101.4391 3.1644 21.9688 -47.2441 -66.9500 -19.5803 -37.7959 -3.0896 21.2928</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5559.4875 -4100.7532 -1392.3671 837.5463 376.6284 604.2226 158.1962 108.3668 193.4295 -1479.9329 -1038.5793 -909.2568 1.0705 94.3814 235.5560</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-957.7835824</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.027E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.659E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.4405657,4.0904404,2.3501253,0.0560866,1.7970528,-2.4548425</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H22N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4970746 -0.2059302 0.3301318</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.06112399"
                        y3="-0.24662782"
                        z3="0.07711098">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015102 0.000078356 -0.000068951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004971 0.000012592 0.000022512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009097 0.000011347 -0.000008881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000141 0.000002226 -0.000002613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003799 -0.000023868 -0.000000395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027051 -0.000028431 0.000027195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000023436 -0.000002296 -0.000005877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002007 -0.000005195 0.000016930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013214 0.000001802 0.000012158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008161 -0.000005995 0.000005444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001953 0.000003678 -0.000012777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002576 0.000005952 0.000007878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010865 -0.000003379 0.000000307</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002289 -0.000004330 0.000005266</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000004579 0.000000627 -0.000007682</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000302 -0.000004695 0.000004086</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000452 0.000004634 -0.000007782</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000000619 0.000000407 0.000001436</array>
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                        x3="-3.91246389"
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
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                  <bond atomRefs2="a6 a9" order="S"/>
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                  <bond atomRefs2="a7 a10" order="S"/>
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                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
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                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N2O2/c1-3-20(4-2)14-17(15-8-6-5-7-9-15)22-18(21)16-10-12-19-13-11-16/h5-13,17H,3-4,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,14,15,12,13,19,20,21,22,5,9,18,6,16,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.2,21.1/rA:44OO1NN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s6;s7;s8;s9;s9;s12;s13;s1s2;s14s15;s16;s18;s18;s4s19;s4s20;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000060244</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H22N2O2)]</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">
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                        z3="-2.02136"/>
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                        z3="-0.22563"/>
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                        z3="-1.56995"/>
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                        x3="0.9665"
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                        x3="1.36548"
                        y3="3.41532"
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                        x3="2.54039"
                        y3="-2.65198"
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                        id="a13"
                        x3="1.51929"
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                        id="a14"
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                        x3="-2.24788"
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                        x3="0.35681"
                        y3="2.98667"
                        z3="-2.40434"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.27946"
                        y3="4.36285"
                        z3="-1.7203"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.77127"
                        y3="3.65681"
                        z3="-3.28273"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.74078"
                        y3="-2.2927"
                        z3="-1.8994"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.91732"
                        y3="-1.72445"
                        z3="1.99947"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.60567"
                        y3="-4.52882"
                        z3="-1.1734"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.77475"
                        y3="-3.96607"
                        z3="2.72792"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.12466"
                        y3="-5.37306"
                        z3="1.14386"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.15508"
                        y3="1.41342"
                        z3="-1.96619"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.66881"
                        y3="0.07203"
                        z3="1.8877"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.34692"
                        y3="2.00744"
                        z3="-0.81684"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.91246"
                        y3="0.71348"
                        z3="2.88316"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <formula concise="C 18 H 22 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</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/C18H22N2O2/c1-3-20(4-2)14-17(15-8-6-5-7-9-15)22-18(21)16-10-12-19-13-11-16/h5-13,17H,3-4,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,14,15,12,13,19,20,21,22,5,9,18,6,16,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.2,21.1/rA:44OO1NN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s6;s7;s8;s9;s9;s12;s13;s1s2;s14s15;s16;s18;s18;s4s19;s4s20;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/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-31271.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=000060244-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000060244</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 14 14 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="44">15.9949146 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 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="44">0 0 2 2 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="44">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">0.000236 0.000065 0.107707 0.026130</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">-2.419571e-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">1767.2251266197</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.061124"
                                 y3="-0.246628"
                                 z3="0.077111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.731164"
                                 y3="0.551759"
                                 z3="-2.021357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.770739"
                                 y3="2.005178"
                                 z3="-0.225633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.734462"
                                 y3="1.389906"
                                 z3="1.084546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.208837"
                                 y3="0.660612"
                                 z3="0.187339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.331466"
                                 y3="-0.467752"
                                 z3="-0.421396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.970265"
                                 y3="3.047118"
                                 z3="0.815993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.275511"
                                 y3="2.397495"
                                 z3="-1.569948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.787148"
                                 y3="-1.849028"
                                 z3="0.008537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9665"
                                 y3="2.939236"
                                 z3="1.980057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.365478"
                                 y3="3.415322"
                                 z3="-2.282506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.540392"
                                 y3="-2.651984"
                                 z3="-0.882321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.519287"
                                 y3="-2.331535"
                                 z3="1.314562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.026032"
                                 y3="-3.9153"
                                 z3="-0.474762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.995552"
                                 y3="-3.596938"
                                 z3="1.720068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.957797"
                                 y3="0.3547"
                                 z3="-0.802449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.754686"
                                 y3="-4.391181"
                                 z3="0.828312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.247877"
                                 y3="0.696585"
                                 z3="-0.121344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.298414"
                                 y3="1.249436"
                                 z3="-0.8941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.459956"
                                 y3="0.495542"
                                 z3="1.264644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.512203"
                                 y3="1.57763"
                                 z3="-0.2524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.709999"
                                 y3="0.854256"
                                 z3="1.815629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.14709"
                                 y3="0.573527"
                                 z3="1.286617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.269552"
                                 y3="0.44242"
                                 z3="-0.092089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.307182"
                                 y3="-0.383095"
                                 z3="-1.522981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.016325"
                                 y3="3.032837"
                                 z3="1.214771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.836261"
                                 y3="4.029808"
                                 z3="0.329494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.322267"
                                 y3="2.789743"
                                 z3="-1.508596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.318441"
                                 y3="1.484766"
                                 z3="-2.192397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.066765"
                                 y3="2.988353"
                                 z3="1.59465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.076596"
                                 y3="1.990835"
                                 z3="2.537044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.119898"
                                 y3="3.766789"
                                 z3="2.697695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.356814"
                                 y3="2.986673"
                                 z3="-2.404341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.279461"
                                 y3="4.362845"
                                 z3="-1.7203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.771266"
                                 y3="3.656812"
                                 z3="-3.282732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.740779"
                                 y3="-2.292699"
                                 z3="-1.899395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.917323"
                                 y3="-1.72445"
                                 z3="1.999472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.605667"
                                 y3="-4.528824"
                                 z3="-1.173397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.774754"
                                 y3="-3.966073"
                                 z3="2.72792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.124661"
                                 y3="-5.373056"
                                 z3="1.143863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.155078"
                                 y3="1.413416"
                                 z3="-1.966192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.668813"
                                 y3="0.072032"
                                 z3="1.887695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.346916"
                                 y3="2.007437"
                                 z3="-0.816839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.912464"
                                 y3="0.713477"
                                 z3="2.883156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O2/c1-3-20(4-2)14-17(15-8-6-5-7-9-15)22-18(21)16-10-12-19-13-11-16/h5-13,17H,3-4,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,14,15,12,13,19,20,21,22,5,9,18,6,16,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.2,21.1/rA:44OO1NN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s6;s7;s8;s9;s9;s12;s13;s1s2;s14s15;s16;s18;s18;s4s19;s4s20;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.343063 0.000000 2.918562 3.405374 0.000000 5.053044 5.135710 6.664291 0.000000 2.447030 3.678830 1.473205 7.038910 0.000000 1.495564 2.802449 2.519259 6.520294 1.553558 0.000000 3.939702 4.644899 1.486753 6.911717 2.479422 3.780675 0.000000 3.894105 3.556769 1.488587 7.563154 2.471693 3.228008 2.491566 0.000000 2.447141 4.028169 3.861348 7.360699 2.551095 1.516711 4.965658 4.556651 0.000000 3.850577 4.959176 2.526724 5.975226 3.154262 4.184226 1.540853 3.822241 5.242883 0.000000 4.583979 3.558665 2.526553 7.255937 3.794709 4.306176 3.178370 1.540088 5.756741 4.307585 0.000000 3.670713 4.718522 4.765791 8.551546 3.496769 2.538666 5.974034 5.102963 1.416243 6.475499 6.336651 0.000000 2.894101 4.950381 4.608960 7.280893 3.270941 2.553921 5.420504 5.590706 1.417838 5.341300 6.781513 2.443693 0.000000 4.826412 6.038468 6.057218 9.529004 4.695227 3.841873 7.159327 6.450899 2.457212 7.566536 7.730679 1.413477 2.824938 0.000000 4.260728 6.216504 5.934644 8.400333 4.530064 3.849504 6.705332 6.843669 2.455190 6.621791 8.098727 2.821740 1.411562 2.445511 0.000000 1.392567 1.255361 3.240633 4.346907 3.331791 2.462185 4.294417 3.900814 3.612318 4.257357 4.117716 4.613443 4.222978 5.849032 5.540831 0.000000 5.066597 6.686136 6.556856 9.464352 5.121466 4.356675 7.479556 7.215773 2.840898 7.632767 8.517545 2.448876 2.450468 1.413539 1.415039 6.242219 0.000000 2.389754 2.435455 4.227596 2.849205 4.467536 3.775898 4.918976 5.045056 4.772677 4.447200 5.011835 5.892327 5.042109 7.014877 6.311246 1.498364 7.198114 0.000000 3.696147 2.889331 5.168588 2.448878 5.643229 4.960642 5.823664 5.730921 6.023137 5.413473 5.326408 7.022312 6.396232 8.176121 7.638540 2.507477 8.451230 1.416483 0.000000 2.777669 3.713446 4.732727 2.450653 4.794316 4.259759 5.132123 5.837550 5.011258 4.268964 5.978406 6.286482 4.881519 7.251009 6.066907 2.559139 7.159814 1.416460 2.435476 0.000000 4.821680 4.298590 6.297529 1.368234 6.797549 6.193595 6.732254 6.962842 7.175785 6.070751 6.484256 8.247759 7.356345 9.329883 8.545037 3.798936 9.465850 2.433226 1.411656 2.772013 0.000000 4.189114 4.866973 5.960693 1.367819 6.141779 5.671715 6.170358 7.047698 6.386858 5.122872 7.008155 7.657679 6.143758 8.565551 7.237097 3.831254 8.383410 2.431980 2.769152 1.412398 2.333141 0.000000 2.647974 4.384919 2.116167 6.932753 1.104449 2.160281 2.524165 3.391654 2.762575 2.733355 4.628753 3.906776 2.972255 4.901486 4.195667 3.748654 5.022703 4.616626 5.904735 4.607758 6.908182 5.887627 0.000000 3.405410 4.442945 2.169444 8.145332 1.118394 2.166341 3.049133 2.644712 2.731004 3.978935 4.154705 3.275893 3.568882 4.381263 4.606886 4.287515 4.947315 5.523358 6.665784 5.888192 7.865756 7.247284 1.782678 0.000000 2.109782 2.297212 2.757144 6.814998 2.197157 1.105100 4.204383 2.944749 2.173678 4.839961 3.874048 2.660660 3.448631 4.065671 4.617359 2.488702 4.867094 3.970987 4.926679 4.768038 6.270890 6.152191 3.084544 2.565117 0.000000 4.638950 5.538226 2.163869 7.924070 2.708340 4.215438 1.119584 2.950784 5.176725 2.190024 3.886198 6.077952 5.570239 7.150610 6.726903 5.199542 7.438673 5.912284 6.892299 6.035728 7.806981 7.095821 2.609394 2.912433 4.699473 0.000000 4.685261 4.920874 2.100378 7.121347 3.392713 4.587668 1.104680 2.542689 5.887796 2.161062 2.724293 6.827199 6.444961 8.073854 7.754117 4.753364 8.485598 5.290918 5.965948 5.641190 6.830430 6.561534 3.599802 3.886053 4.815112 1.780510 0.000000 4.814701 4.658519 2.160735 8.578742 2.940939 3.969454 2.701456 1.119518 5.116295 4.212207 2.195292 5.533167 6.119514 6.790741 7.278333 4.974638 7.572909 6.110015 6.825216 6.810897 8.026591 8.015569 3.755778 2.742115 3.758680 2.751258 2.669185 0.000000 3.716278 3.193720 2.106886 7.777583 2.520791 2.814763 3.407724 1.105604 4.029958 4.620887 2.154833 4.344912 5.244193 5.710663 6.421476 3.733998 6.621310 5.075603 5.769750 5.980199 7.101402 7.266629 3.600452 2.530295 2.227031 3.806883 3.615200 1.782755 0.000000 3.573242 4.410660 2.767035 4.960104 3.546444 4.238414 2.181571 3.981212 5.417841 1.103897 4.155233 6.689249 5.558347 7.842722 6.901807 3.670988 7.937593 3.599178 4.434102 3.471365 5.016339 4.228044 3.290505 4.523038 4.793122 3.106723 2.511326 4.599469 4.721409 0.000000 3.514530 5.110573 2.848583 6.019905 2.927896 3.855123 2.208256 4.297692 4.652180 1.105360 5.033953 5.948994 4.513681 6.910406 5.721463 4.238857 6.816589 4.449071 5.609201 4.045010 6.259905 4.972298 2.172162 3.757524 4.708770 2.568409 3.099642 4.695583 4.915882 1.786176 0.000000 4.936577 6.002691 3.474581 6.521147 4.139567 5.263538 2.186745 4.628519 6.262124 1.106065 4.998624 7.485651 6.265950 8.527152 7.479773 5.311325 8.527579 5.358642 6.225716 5.056683 6.724287 5.708660 3.639119 4.843071 5.922054 2.516781 2.488118 4.847467 5.527851 1.797454 1.783731 0.000000 4.097135 2.694286 2.776560 6.375193 3.944281 4.100618 3.602420 2.173647 5.590334 4.426840 1.102718 6.235304 6.592793 7.647564 7.939782 3.349857 8.404318 4.152228 4.319666 5.253701 5.506685 6.236531 4.759363 4.505971 3.610448 4.491448 3.278833 3.104038 2.479642 4.021362 5.091863 5.217437 0.000000 5.125924 4.319447 2.834427 7.271368 4.267242 5.002452 2.939580 2.208466 6.467920 3.977091 1.105113 7.176349 7.354089 8.551582 8.700981 4.681132 9.236053 5.332939 5.597576 6.152167 6.592080 7.050369 4.914597 4.688418 4.750121 3.660637 2.150022 2.586991 3.096077 3.832812 4.877762 4.460877 1.792495 0.000000 5.466538 4.182652 3.474730 8.156989 4.605440 5.039117 4.148599 2.184896 6.414591 5.372105 1.106089 6.793706 7.553735 8.172883 8.814488 4.950104 9.090544 5.908539 6.099400 6.969612 7.279278 7.993239 5.525110 4.770470 4.430908 4.708190 3.632014 2.510970 2.491187 5.254907 6.093262 6.016800 1.794807 1.783690 0.000000 3.992949 4.490012 4.713195 8.851255 3.655060 2.738809 6.039923 4.724715 2.178637 6.750656 5.883853 1.097124 3.438469 2.178023 3.918790 4.678833 3.441541 6.081445 7.073132 6.695751 8.384378 8.081910 4.326476 3.320667 2.417328 6.175378 6.764628 5.130504 3.812278 6.926772 6.387500 7.776753 5.814639 6.816435 6.184679 0.000000 2.614725 4.905681 4.426007 6.517590 3.261956 2.758878 5.027641 5.619241 2.176221 4.663986 6.704732 3.435026 1.095452 3.920244 2.178728 3.961023 3.443686 4.514173 5.915167 4.107840 6.741989 5.300531 2.702071 3.821379 3.789314 5.258645 6.061746 6.202277 5.462048 4.831441 3.757352 5.539157 6.473208 7.143039 7.588734 4.341551 0.000000 5.774628 6.733458 6.852620 10.473176 5.543734 4.714849 8.001694 7.064026 3.447504 8.525338 8.328147 2.177628 3.920587 1.095664 3.439916 6.694148 2.179439 7.916798 9.007365 8.245003 10.199845 9.561945 5.849197 5.098575 4.753137 7.951691 8.867901 7.331719 6.233665 8.812309 7.916409 9.485863 8.279672 9.207177 8.649795 2.505067 5.015855 0.000000 4.922551 7.017554 6.661781 8.588194 5.296149 4.727890 7.271763 7.695286 3.446314 6.992558 8.930670 3.917508 2.175904 3.438815 1.095800 6.212843 2.179333 6.785296 8.127582 6.322970 8.896110 7.358693 4.777442 5.442580 5.579114 7.267452 8.348074 8.123048 7.363203 7.282825 6.000718 7.760600 8.757359 9.455308 9.707540 5.014522 2.508126 4.346171 0.000000 6.129229 7.745285 7.625415 10.368558 6.177283 5.452301 8.505261 8.274496 3.936582 8.628504 9.595328 3.442532 3.443431 2.180534 2.182085 7.298067 1.095688 8.203990 9.448100 8.102035 10.420330 9.270559 6.028090 5.947128 5.942642 8.406890 9.525598 8.585213 7.668790 8.961114 7.769325 9.485264 9.493987 10.314842 10.147164 4.347112 4.349337 2.512725 2.512188 0.000000 4.062436 2.573102 5.257699 3.435405 5.828893 5.104338 6.056292 5.533238 6.242491 5.906641 4.954100 7.081005 6.829180 8.296126 8.075961 2.702447 8.742306 2.177229 1.093991 3.429867 2.192222 3.863000 6.276875 6.762467 4.830699 7.129324 6.085158 6.637746 5.478656 4.969678 6.206417 6.750232 3.873048 5.331485 5.570904 6.964257 6.492853 9.035840 8.676222 9.755192 0.000000 2.442217 4.048458 4.475905 3.432207 4.274787 3.824257 4.821055 5.737662 4.377827 3.895416 6.146144 5.728059 4.033559 6.597089 5.188161 2.796841 6.372590 2.182113 3.432239 1.092456 3.864156 2.187123 3.895370 5.333309 4.549329 5.582984 5.511581 6.620546 5.877173 3.340264 3.411851 4.699387 5.569548 6.334116 7.170642 6.275229 3.150864 7.639260 5.373120 7.292439 4.342895 0.000000 5.815458 4.987487 7.142167 2.090863 7.740266 7.133283 7.568898 7.669466 8.151591 6.967790 7.013313 9.161011 8.397279 10.261681 9.578975 4.690001 10.453937 3.435999 2.185611 3.866903 1.095478 3.307448 7.914591 8.787381 7.105653 8.667334 7.549973 8.731853 7.805321 5.887060 7.246400 7.567493 6.000967 7.090350 7.711652 9.223552 7.816603 11.090473 9.948182 11.405422 2.545197 4.958703 0.000000 4.860917 5.848168 6.605441 2.090032 6.688838 6.309847 6.657743 7.807502 6.878622 5.438187 7.863886 8.194174 6.421566 8.991325 7.405208 4.737348 8.644698 3.434844 3.864191 2.185602 3.307289 1.095639 6.267912 7.778619 6.918180 7.494735 7.111053 8.714339 8.073432 4.650238 5.161604 5.889124 7.166016 7.840011 8.887417 8.727859 5.481900 10.022955 7.366596 9.465313 4.957794 2.536999 4.173961 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H22N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.090963"
                                 y3="-0.518876"
                                 z3="-0.116239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.955064"
                                 y3="0.274817"
                                 z3="-2.056811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.065803"
                                 y3="2.344672"
                                 z3="0.447206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.543788"
                                 y3="-2.467901"
                                 z3="0.387381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.26404"
                                 y3="1.502829"
                                 z3="0.608026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.300303"
                                 y3="0.316064"
                                 z3="-0.393881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.433603"
                                 y3="2.926517"
                                 z3="1.720973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.191576"
                                 y3="3.336354"
                                 z3="-0.655807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.535646"
                                 y3="-0.546997"
                                 z3="-0.222225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.126998"
                                 y3="1.891893"
                                 z3="2.628157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.165346"
                                 y3="3.737615"
                                 z3="-1.263773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.618798"
                                 y3="-0.415201"
                                 z3="-1.125085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.649559"
                                 y3="-1.448941"
                                 z3="0.865794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.801878"
                                 y3="-1.166679"
                                 z3="-0.942002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.826722"
                                 y3="-2.20708"
                                 z3="1.044744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.992052"
                                 y3="-0.366535"
                                 z3="-0.978279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.908855"
                                 y3="-2.065016"
                                 z3="0.14411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.197459"
                                 y3="-1.103697"
                                 z3="-0.479599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.367136"
                                 y3="-1.112387"
                                 z3="-1.278475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.219018"
                                 y3="-1.788155"
                                 z3="0.760325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.505408"
                                 y3="-1.801415"
                                 z3="-0.806933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.405583"
                                 y3="-2.450262"
                                 z3="1.145739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.282913"
                                 y3="1.078214"
                                 z3="1.627415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.217877"
                                 y3="2.072759"
                                 z3="0.480827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.216636"
                                 y3="0.686996"
                                 z3="-1.431501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.385849"
                                 y3="3.438173"
                                 z3="2.286814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.167674"
                                 y3="3.70981"
                                 z3="1.460377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.749258"
                                 y3="4.246348"
                                 z3="-0.317838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.79978"
                                 y3="2.874536"
                                 z3="-1.455289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.958642"
                                 y3="1.409734"
                                 z3="2.085497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.432491"
                                 y3="1.098489"
                                 z3="2.959805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.528657"
                                 y3="2.383128"
                                 z3="3.534102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.671084"
                                 y3="2.841909"
                                 z3="-1.661173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.829528"
                                 y3="4.21637"
                                 z3="-0.521526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.016365"
                                 y3="4.456882"
                                 z3="-2.090752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.534248"
                                 y3="0.270069"
                                 z3="-1.97769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.805717"
                                 y3="-1.571765"
                                 z3="1.553441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.632471"
                                 y3="-1.058202"
                                 z3="-1.648279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.901719"
                                 y3="-2.909355"
                                 z3="1.882576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.822595"
                                 y3="-2.653292"
                                 z3="0.283904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.37182"
                                 y3="-0.589376"
                                 z3="-2.239336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.333176"
                                 y3="-1.79895"
                                 z3="1.399565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.42826"
                                 y3="-1.829834"
                                 z3="-1.396516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.461303"
                                 y3="-2.991014"
                                 z3="2.097005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 22 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2047999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H22N2O2/c1-3-20(4-2)14-17(15-8-6-5-7-9-15)22-18(21)16-10-12-19-13-11-16/h5-13,17H,3-4,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,14,15,12,13,19,20,21,22,5,9,18,6,16,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.2,21.1/rA:44OO1NN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s6;s7;s8;s9;s9;s12;s13;s1s2;s14s15;s16;s18;s18;s4s19;s4s20;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3290242 0.1891703 0.1490867</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= 15576 NPrTT= 79134 LenC2= 13733 LenP2D= 42908.</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= 264 RedAO= T EigKep= 1.02D-03 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 256 256 256 256 256 MxSgAt= 44 MxSgA2= 44.</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">-957.410490345308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.532128757553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121638412245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.571340959109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039212201556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.037031025720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.534309933388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.736556845190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.699525819469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.779676732070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043119886880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783311103335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003634371265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783432004721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120901387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783461779973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029775252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783467673339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005893366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783579061325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111387986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783579840720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000779396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783579448847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000391874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783580247154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000798308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783580302156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783580303621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783580304070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783580304106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-957.783580304144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-957.783580304</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">9.529603090500e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.764061823454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.086092807480e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621354232.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231862 IEndB=      231862 NGot=  4160749568 MDV=  3548700017</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3548700017 LenY=  3548629880</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 4160748860 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=621135284.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.15D+02 8.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.05D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 6.17D-01 8.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 5.83D-04 3.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.10D-07 4.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 4.61D-12 1.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.37D-15 2.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 618 with 135 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 212.47 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">262.253 -2.099 186.639 -1.958 -31.944 188.505</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">435.234 2.520 305.814 -2.193 -102.812 390.716</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">PT3487.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-26T17:21:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.80848 -18.76282 -14.00825 -13.98932 -10.03568 -9.96735 -9.94506 -9.94431 -9.94395 -9.93007 -9.92710 -9.92579 -9.92426 -9.92045 -9.91835 -9.91491 -9.91442 -9.91410 -9.91377 -9.91260 -9.88335 -9.87606 -1.00971 -0.93466 -0.87184 -0.83891 -0.78764 -0.75549 -0.72270 -0.70113 -0.68588 -0.68252 -0.67328 -0.64317 -0.61110 -0.58338 -0.57603 -0.56097 -0.55634 -0.54103 -0.51819 -0.50142 -0.48916 -0.47127 -0.44490 -0.43630 -0.43156 -0.42971 -0.41936 -0.41103 -0.40643 -0.39934 -0.39626 -0.39204 -0.38829 -0.38270 -0.38049 -0.37531 -0.36403 -0.35645 -0.35037 -0.33893 -0.32930 -0.32655 -0.32535 -0.31496 -0.31394 -0.31116 -0.30739 -0.30201 -0.29032 -0.28807 -0.26525 -0.25784 -0.24813 -0.23654 -0.23370 -0.22991 -0.20896 -0.16399</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.10143 -0.05743 -0.04939 -0.04554 -0.00980 0.05438 0.07350 0.07991 0.08154 0.08565 0.09034 0.09723 0.10098 0.10806 0.11368 0.11621 0.12122 0.12640 0.13331 0.13505 0.14009 0.14328 0.14825 0.14934 0.15184 0.15834 0.16069 0.16633 0.16869 0.17371 0.17838 0.18597 0.19055 0.19284 0.19560 0.19940 0.20586 0.21068 0.21257 0.21839 0.22585 0.23389 0.24079 0.24972 0.26036 0.26396 0.26782 0.27320 0.27551 0.27817 0.28428 0.28650 0.29338 0.30051 0.30569 0.31123 0.31582 0.32153 0.32664 0.33223 0.33550 0.34218 0.34361 0.34830 0.35756 0.36145 0.36550 0.36909 0.37658 0.37940 0.38448 0.39211 0.39860 0.40060 0.40192 0.40816 0.41240 0.41747 0.42625 0.43128 0.43236 0.44867 0.45285 0.46142 0.46620 0.46932 0.47878 0.48223 0.49476 0.50036 0.50871 0.51912 0.53107 0.55475 0.55963 0.57645 0.58576 0.59869 0.60428 0.61600 0.62108 0.62767 0.64157 0.65666 0.66456 0.67055 0.68019 0.71092 0.74680 0.75475 0.77947 0.78532 0.80627 0.81764 0.82807 0.84859 0.86077 0.87940 0.88701 0.90128 0.90776 0.91944 0.93156 0.93220 0.93909 0.94428 0.96922 0.98413 1.00169 1.00928 1.01363 1.03003 1.03764 1.05441 1.05569 1.06742 1.09236 1.10551 1.10896 1.11970 1.12667 1.14441 1.15508 1.16528 1.18076 1.19090 1.20854 1.21677 1.22206 1.25073 1.28162 1.31262 1.31398 1.33568 1.37201 1.38133 1.40734 1.49002 1.50502 1.53803 1.73650 1.82888 22.27948 22.33116 22.49144 22.50104 22.50583 22.52628 22.54916 22.56331 22.59513 22.60977 22.63440 22.64651 22.65228 22.66123 22.67244 22.68154 22.71417 22.77213 31.49913 31.54728 41.53464 41.57907</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O N N 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="44">-0.303483 -0.263686 -0.103876 -0.001455 -0.392763 -0.195206 -0.325833 -0.310351 0.506984 -0.666120 -0.690387 -0.449855 -0.377512 -0.221721 -0.230470 0.251796 -0.238828 0.255212 -0.283970 -0.272337 -0.328951 -0.333645 0.224671 0.214330 0.253780 0.188689 0.207276 0.189869 0.208402 0.233078 0.203137 0.208913 0.258286 0.201641 0.206149 0.236771 0.244085 0.228184 0.226810 0.230699 0.267698 0.255138 0.245519 0.243336</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N N 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="22">-0.303483 -0.263686 -0.103876 -0.001455 0.046238 0.058573 0.070132 0.087919 0.506984 -0.020992 -0.024311 -0.213085 -0.133427 0.006464 -0.003660 0.251796 -0.008129 0.255212 -0.016273 -0.017199 -0.083432 -0.090309</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">1.28867128e+00 6.66526133e-01 5.36652645e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.62252540e+02 -2.09859801e+00 1.86639343e+02 -1.95837304e+00 -3.19444565e+01 1.88504690e+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">-10.6712 -4.8700 -0.0004 0.0003 0.0008 7.0544 9.9199 18.9134 27.4335</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">7.4952 18.8766 27.3706 28.7502 46.3794 58.0622 68.6979 73.0441 84.5471 90.1217 151.2364 169.3545 185.0207 191.7225 212.1027 238.8906 260.7319 286.3455 296.0545 316.3887 354.4021 368.3833 384.8211 402.6923 429.0943 445.9403 459.2371 465.7564 537.9223 544.0698 610.4368 616.2615 656.7773 660.5735 673.8588 704.5419 737.2825 750.0608 769.1346 792.0026 794.3669 800.6166 823.8878 846.3924 855.1580 880.3440 898.4405 915.1198 919.0352 958.5368 977.2645 980.7180 981.8487 989.0977 990.7494 997.1575 997.4990 1026.4810 1042.6518 1054.8510 1066.0782 1073.9738 1076.8875 1082.1427 1086.5194 1088.3662 1115.2409 1172.9788 1173.8260 1187.3134 1207.1854 1209.9851 1217.7884 1247.1000 1267.6345 1276.4310 1291.2619 1295.8634 1302.5505 1320.0291 1323.0458 1341.4014 1362.5147 1366.7942 1373.2441 1384.2050 1387.0919 1388.5696 1399.9952 1440.8217 1451.0052 1460.5016 1464.4739 1469.3988 1472.2374 1477.7635 1485.0488 1487.1131 1489.6114 1554.8341 1581.9844 1593.7584 1615.5398 1621.0227 2856.6498 2862.7347 2878.1226 2982.4341 2985.4262 3028.5290 3035.5026 3037.7751 3056.2246 3074.0096 3075.9227 3091.0989 3101.4530 3120.0212 3127.7301 3137.7117 3139.9835 3141.1306 3151.1334 3165.7166 3172.5836 3186.0628</array>
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                        z3="-0.225633"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.734462"
                        y3="1.389906"
                        z3="1.084546"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.208837"
                        y3="0.660612"
                        z3="0.187339"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.331466"
                        y3="-0.467752"
                        z3="-0.421396"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.970265"
                        y3="3.047118"
                        z3="0.815993"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.275511"
                        y3="2.397495"
                        z3="-1.569948"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.787148"
                        y3="-1.849028"
                        z3="0.008537"/>
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                        id="a10"
                        x3="0.9665"
                        y3="2.939236"
                        z3="1.980057"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.365478"
                        y3="3.415322"
                        z3="-2.282506"/>
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                        id="a12"
                        x3="2.540392"
                        y3="-2.651984"
                        z3="-0.882321"/>
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                        id="a13"
                        x3="1.519287"
                        y3="-2.331535"
                        z3="1.314562"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.026032"
                        y3="-3.9153"
                        z3="-0.474762"/>
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                        id="a15"
                        x3="1.995552"
                        y3="-3.596938"
                        z3="1.720068"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.957797"
                        y3="0.3547"
                        z3="-0.802449"/>
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                        id="a17"
                        x3="2.754686"
                        y3="-4.391181"
                        z3="0.828312"/>
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                        id="a18"
                        x3="-2.247877"
                        y3="0.696585"
                        z3="-0.121344"/>
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                        id="a19"
                        x3="-3.298414"
                        y3="1.249436"
                        z3="-0.8941"/>
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                        id="a20"
                        x3="-2.459956"
                        y3="0.495542"
                        z3="1.264644"/>
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                        id="a21"
                        x3="-4.512203"
                        y3="1.57763"
                        z3="-0.2524"/>
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                        id="a22"
                        x3="-3.709999"
                        y3="0.854256"
                        z3="1.815629"/>
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                        id="a23"
                        x3="2.14709"
                        y3="0.573527"
                        z3="1.286617"/>
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                        id="a24"
                        x3="3.269552"
                        y3="0.44242"
                        z3="-0.092089"/>
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                        id="a25"
                        x3="1.307182"
                        y3="-0.383095"
                        z3="-1.522981"/>
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                        id="a26"
                        x3="3.016325"
                        y3="3.032837"
                        z3="1.214771"/>
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                        id="a27"
                        x3="1.836261"
                        y3="4.029808"
                        z3="0.329494"/>
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                        id="a28"
                        x3="3.322267"
                        y3="2.789743"
                        z3="-1.508596"/>
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                        id="a29"
                        x3="2.318441"
                        y3="1.484766"
                        z3="-2.192397"/>
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                        id="a30"
                        x3="-0.066765"
                        y3="2.988353"
                        z3="1.59465"/>
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                        id="a31"
                        x3="1.076596"
                        y3="1.990835"
                        z3="2.537044"/>
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                        id="a32"
                        x3="1.119898"
                        y3="3.766789"
                        z3="2.697695"/>
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                        id="a33"
                        x3="0.356814"
                        y3="2.986673"
                        z3="-2.404341"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.279461"
                        y3="4.362845"
                        z3="-1.7203"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.771266"
                        y3="3.656812"
                        z3="-3.282732"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.740779"
                        y3="-2.292699"
                        z3="-1.899395"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.917323"
                        y3="-1.72445"
                        z3="1.999472"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.605667"
                        y3="-4.528824"
                        z3="-1.173397"/>
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                        id="a39"
                        x3="1.774754"
                        y3="-3.966073"
                        z3="2.72792"/>
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                        id="a40"
                        x3="3.124661"
                        y3="-5.373056"
                        z3="1.143863"/>
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                        id="a41"
                        x3="-3.155078"
                        y3="1.413416"
                        z3="-1.966192"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.668813"
                        y3="0.072032"
                        z3="1.887695"/>
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                        id="a43"
                        x3="-5.346916"
                        y3="2.007437"
                        z3="-0.816839"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.912464"
                        y3="0.713477"
                        z3="2.883156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2047999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H22N2O2/c1-3-20(4-2)14-17(15-8-6-5-7-9-15)22-18(21)16-10-12-19-13-11-16/h5-13,17H,3-4,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,17,14,15,12,13,19,20,21,22,5,9,18,6,16,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.2,21.1/rA:44OO1NN2CCCCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s3;s3;s6;s7;s8;s9;s9;s12;s13;s1s2;s14s15;s16;s18;s18;s4s19;s4s20;s5;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
