<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256482</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.52583"
                        y3="-0.13874"
                        z3="-0.74871"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.24812"
                        y3="-0.02492"
                        z3="0.16805"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.43301"
                        y3="0.02839"
                        z3="-0.83613"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.0577"
                        y3="0.01905"
                        z3="-0.66968"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.31047"
                        y3="1.17415"
                        z3="1.15441"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.31224"
                        y3="-1.32199"
                        z3="1.02112"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.81935"
                        y3="-0.00404"
                        z3="-0.18171"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.34356"
                        y3="-0.02333"
                        z3="0.17151"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.24467"
                        y3="2.55185"
                        z3="0.48276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.23677"
                        y3="-2.61944"
                        z3="0.2059"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.93612"
                        y3="0.04772"
                        z3="-1.23456"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.31511"
                        y3="3.68202"
                        z3="1.50854"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.31762"
                        y3="-3.85343"
                        z3="1.10303"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.3207"
                        y3="0.0168"
                        z3="-0.59061"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.71803"
                        y3="-0.64271"
                        z3="-0.00175"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.84156"
                        y3="1.17374"
                        z3="-1.38807"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.34343"
                        y3="-0.8193"
                        z3="-1.54376"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.34238"
                        y3="0.94243"
                        z3="-1.45469"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.07281"
                        y3="-0.8318"
                        z3="-1.38192"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.05935"
                        y3="0.92682"
                        z3="-1.30341"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.24269"
                        y3="1.10503"
                        z3="1.74875"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.51315"
                        y3="1.08695"
                        z3="1.88847"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.50931"
                        y3="-1.31187"
                        z3="1.76321"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.24724"
                        y3="-1.31954"
                        z3="1.61468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.92748"
                        y3="0.84562"
                        z3="0.52027"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.92684"
                        y3="-0.91945"
                        z3="0.43251"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.32168"
                        y3="-0.92033"
                        z3="0.8296"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.39919"
                        y3="0.86114"
                        z3="0.84049"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.68898"
                        y3="2.64157"
                        z3="-0.10682"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.07483"
                        y3="2.65655"
                        z3="-0.24404"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.7054"
                        y3="-2.64408"
                        z3="-0.37859"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.05675"
                        y3="-2.64573"
                        z3="-0.53895"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.83126"
                        y3="0.96197"
                        z3="-1.85058"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.83181"
                        y3="-0.80279"
                        z3="-1.93623"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.5129"
                        y3="3.63093"
                        z3="2.22409"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.26807"
                        y3="4.66185"
                        z3="1.02081"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.24711"
                        y3="3.64699"
                        z3="2.08387"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.50204"
                        y3="-3.87914"
                        z3="1.82946"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.26043"
                        y3="-4.77434"
                        z3="0.51209"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.25677"
                        y3="-3.88272"
                        z3="1.66644"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.47169"
                        y3="-0.89602"
                        z3="-0.0033"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.47129"
                        y3="0.86801"
                        z3="0.08286"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.11087"
                        y3="0.05386"
                        z3="-1.34858"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.49594"
                        y3="-1.64986"
                        z3="0.3859"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.04392"
                        y3="-0.01001"
                        z3="0.83599"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.56154"
                        y3="-0.74864"
                        z3="-0.70247"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.96158"
                        y3="1.51698"
                        z3="-1.95579"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.6583"
                        y3="1.03011"
                        z3="-2.11292"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.1332"
                        y3="1.9714"
                        z3="-0.68987"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
               </bondArray>
               <formula concise="C15H33N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</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/C15H33N/c1-6-9-12-15(10-7-2,11-8-3)13-14-16(4)5/h6-14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,11,9,10,7,5,6,3,4,8,2,1/E:(2,3)(4,5)(7,8)(10,11)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s5;s6;s7;s9;s10;s11;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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-1265.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=000256482.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000256482</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">14 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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 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="49">2 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">8 15 16 3 4 5 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 27 28 12 29 30 13 31 32 14 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.5026 1.4944 1.4937 1.5541 1.5521 1.5539 1.5538 1.5334 1.1079 1.1074 1.5372 1.1097 1.1071 1.5341 1.1077 1.1067 1.5342 1.1071 1.1075 1.5357 1.1074 1.1076 1.1127 1.1104 1.5279 1.1079 1.1083 1.5278 1.109 1.1081 1.5273 1.1074 1.1075 1.0956 1.0955 1.0958 1.0955 1.0957 1.0956 1.0959 1.0958 1.0956 1.1018 1.0992 1.1017 1.102 1.1014 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">8 8 15 3 3 3 4 4 5 2 2 2 7 7 17 2 2 2 8 8 19 2 2 2 9 9 21 2 2 2 10 10 23 3 3 3 11 11 25 1 1 1 4 4 27 5 5 5 12 12 29 6 6 6 13 13 31 7 7 7 14 14 33 9 9 9 35 35 36 10 10 10 38 38 39 11 11 11 41 41 42 1 1 1 44 44 45 1 1 1 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">15 16 16 4 5 6 5 6 6 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 4 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">110.3336 111.1594 109.9776 106.9618 110.677 110.6054 110.764 110.7754 107.098 114.3826 108.9549 109.0771 109.2398 109.2595 105.5555 114.0574 109.6431 109.4784 108.5844 109.549 105.1455 114.4156 109.0381 109.2912 109.0892 109.2221 105.3968 114.3438 109.2535 109.1018 109.1112 109.159 105.4986 111.3563 110.0339 109.9922 109.7381 109.7231 105.8493 108.9756 108.4063 112.9998 109.2335 110.4655 106.6658 111.6148 109.9906 109.8654 109.6479 109.6243 105.9386 111.6196 109.9153 109.9289 109.6636 109.6573 105.8948 111.6856 109.8975 109.8758 109.6996 109.6917 105.8221 111.6635 111.1431 111.5948 107.4601 107.3614 107.3892 111.637 111.0629 111.6498 107.3881 107.4415 107.4357 111.5753 111.5909 111.1902 107.3803 107.4325 107.4461 108.8637 115.0451 108.9851 108.5279 106.8714 108.245 108.9903 108.8965 114.9443 107.0798 108.2399 108.4111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 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 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">4 27 28 4 27 28 44 45 46 44 45 46 47 48 49 47 48 49 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 27 28 1 27 28 1 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-160.7573 -41.9702 76.0388 76.9575 -164.2554 -46.2464 62.0265 -59.9995 178.2508 -174.9957 62.9783 -58.7714 -59.0013 -175.4953 62.6759 178.5075 62.0135 -59.8153 -179.9251 57.5135 -57.2453 -59.1765 178.2621 63.5033 59.354 -63.2074 -177.9663 179.9047 -58.0947 56.7715 59.2115 -178.7879 -63.9217 -59.4826 62.518 177.3842 -59.9228 62.5287 177.2595 58.539 -179.0095 -64.2786 179.437 -58.1115 56.6193 60.348 -177.0587 -62.1925 -58.0755 64.5178 179.384 -178.9663 -56.373 58.4932 -179.8399 58.252 -57.9796 -57.4335 -179.3415 64.4269 57.5793 -64.3287 179.4397 173.4004 55.1319 -61.8952 50.8193 -67.4493 175.5236 -63.5047 178.2267 61.1996 179.8248 -58.2372 58.0034 57.401 179.339 -64.4203 -57.3202 64.6178 -179.1416 -179.4897 58.6013 -57.5794 57.8396 -64.0693 179.75 -56.9804 -178.8893 64.9299 -179.9598 -57.9729 58.0786 -57.8805 64.1064 -179.8421 58.024 -179.9892 -63.9377 60.0463 -179.9695 -60.1218 -62.0891 57.8951 177.7429 -177.9932 -58.0091 61.8387 -60.0397 -179.8601 60.2505 62.0143 -57.8061 -177.6955 177.8935 58.0731 -61.8163 -60.0673 60.0616 -179.989 177.832 -62.0391 57.9103 62.0002 -177.8709 -57.9214</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">277</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 13203 NPrTT= 63981 LenC2= 12102 LenP2D= 38026.</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= 226 RedAO= T EigKep= 1.43D-03 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 11 out of a maximum of 277</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="141">0.00189 0.00217 0.00237 0.00283 0.00294 0.00308 0.00319 0.00328 0.00396 0.00398 0.00404 0.00444 0.00449 0.00535 0.00599 0.01682 0.03026 0.03065 0.03149 0.03294 0.03471 0.03524 0.03571 0.03591 0.04279 0.04588 0.04634 0.04657 0.04666 0.04765 0.04783 0.04798 0.04816 0.04832 0.04852 0.04893 0.05316 0.05473 0.05476 0.05478 0.05549 0.05550 0.05556 0.06824 0.06856 0.07105 0.07288 0.08222 0.08252 0.08291 0.08407 0.08911 0.09085 0.09100 0.09168 0.09334 0.12087 0.12124 0.12141 0.12256 0.12462 0.12684 0.12753 0.12771 0.12797 0.14464 0.15013 0.15341 0.15895 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16009 0.16016 0.16031 0.16058 0.16112 0.16319 0.18371 0.18927 0.21639 0.21858 0.21887 0.21914 0.21943 0.22055 0.23628 0.23807 0.24130 0.26933 0.27434 0.27503 0.28144 0.28729 0.28958 0.29038 0.29087 0.29265 0.29571 0.29654 0.29786 0.31672 0.32348 0.32471 0.32564 0.32684 0.32742 0.32807 0.32810 0.32831 0.32836 0.32861 0.32866 0.32867 0.32875 0.32883 0.32905 0.32948 0.32981 0.33133 0.33359 0.33438 0.33509 0.33613 0.33645 0.33751 0.34117 0.34144 0.34148 0.34163 0.34167 0.34177 0.34179 0.34181 0.34478 0.34868 0.35701</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.73229226D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00029228 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="267">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</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">0.000017 0.000004 0.001241 0.000292</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.024067e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">8 15 16 3 4 5 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 27 28 12 29 30 13 31 32 14 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4868 1.4775 1.4771 1.5666 1.5656 1.5669 1.5657 1.5458 1.1098 1.1098 1.5427 1.1074 1.1075 1.5464 1.1098 1.1102 1.5461 1.1103 1.1097 1.5469 1.1091 1.1088 1.1064 1.1226 1.545 1.1082 1.108 1.5453 1.1074 1.1078 1.5439 1.1095 1.1095 1.1068 1.1058 1.1066 1.1067 1.1057 1.1068 1.1066 1.1066 1.1057 1.1049 1.1211 1.1051 1.1026 1.1048 1.1217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">8 8 15 3 3 3 4 4 5 2 2 2 7 7 17 2 2 2 8 8 19 2 2 2 9 9 21 2 2 2 10 10 23 3 3 3 11 11 25 1 1 1 4 4 27 5 5 5 12 12 29 6 6 6 13 13 31 7 7 7 14 14 33 9 9 9 35 35 36 10 10 10 38 38 39 11 11 11 41 41 42 1 1 1 44 44 45 1 1 1 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">15 16 16 4 5 6 5 6 6 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 4 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">111.4773 113.2519 111.3911 106.2448 110.8617 110.8181 111.001 111.3769 106.6074 117.286 108.513 108.3169 108.4119 108.3412 105.333 116.2604 109.2548 107.7547 107.4266 109.594 106.0975 117.1615 108.4765 108.5181 108.4256 108.267 105.3692 117.2689 108.7415 108.293 108.2944 108.4384 105.1433 112.2526 110.3225 110.2575 108.7062 108.7356 106.3735 112.6589 106.801 110.8977 109.4071 109.9717 106.8836 112.0017 109.9658 110.1263 109.1242 109.0525 106.4051 111.8594 110.0918 110.0813 109.0882 109.1004 106.4643 113.0259 109.1091 109.1646 109.5805 109.5535 106.1754 111.0492 111.5342 110.9505 107.7964 107.5246 107.8124 110.9365 111.5216 111.0595 107.7797 107.5332 107.8379 110.962 111.0063 111.5633 107.5661 107.7874 107.7826 109.6707 113.479 109.7145 107.9295 108.0258 107.8601 110.3892 109.3506 113.0595 107.7561 108.125 107.9957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 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 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">4 27 28 4 27 28 44 45 46 44 45 46 47 48 49 47 48 49 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 27 28 1 27 28 1 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-169.0659 -48.922 67.1834 64.3748 -175.4813 -59.3759 56.7624 -64.0157 175.2637 -175.6669 63.555 -57.1656 -61.336 -179.7188 59.9246 172.0592 53.6764 -66.6802 179.2696 56.0733 -57.7923 -60.032 176.7717 62.9061 58.1407 -65.0556 -178.9212 178.3672 -59.892 54.9575 57.7587 179.4994 -65.651 -60.8634 60.8774 175.7269 -59.6333 63.4595 177.4522 58.2042 -178.703 -64.7103 179.6658 -57.2414 56.7513 61.0167 -175.7668 -62.0194 -57.0321 66.1844 179.9318 -178.2544 -55.0379 58.7095 177.6715 56.2679 -60.9333 -59.0807 179.5157 62.3145 54.7458 -66.6578 176.141 168.0311 49.4003 -67.7068 45.3288 -73.3021 169.5908 -69.5191 171.8501 54.743 178.9187 -59.5652 57.3817 55.7999 177.316 -65.7371 -58.0381 63.478 -179.575 -179.5314 59.0066 -58.061 57.0244 -64.4376 178.4948 -56.5696 -178.0317 64.9007 179.5887 -58.2282 57.4002 -58.0861 64.0969 179.7253 57.3254 179.5084 -64.8632 59.6431 179.9031 -59.8839 -62.3557 57.9043 178.1173 -178.2047 -57.9447 62.2684 -59.7847 -179.9383 59.7505 62.2545 -57.8991 -178.2102 178.1808 58.0272 -62.284 -59.569 59.9895 -179.7777 178.5123 -61.9293 58.3035 62.4016 -178.04</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.525831"
                                 y3="-0.138737"
                                 z3="-0.748706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.248123"
                                 y3="-0.024915"
                                 z3="0.16805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.433011"
                                 y3="0.028394"
                                 z3="-0.836132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.057699"
                                 y3="0.01905"
                                 z3="-0.669681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.310472"
                                 y3="1.174151"
                                 z3="1.154409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.312241"
                                 y3="-1.321988"
                                 z3="1.021117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.819354"
                                 y3="-0.004041"
                                 z3="-0.18171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.343564"
                                 y3="-0.023333"
                                 z3="0.171508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.244673"
                                 y3="2.551849"
                                 z3="0.482759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.236772"
                                 y3="-2.61944"
                                 z3="0.205895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.936122"
                                 y3="0.047716"
                                 z3="-1.234556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.315114"
                                 y3="3.682022"
                                 z3="1.508542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.317623"
                                 y3="-3.853434"
                                 z3="1.10303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.3207"
                                 y3="0.016796"
                                 z3="-0.590614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.718029"
                                 y3="-0.642713"
                                 z3="-0.001745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.841557"
                                 y3="1.17374"
                                 z3="-1.388066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.343428"
                                 y3="-0.8193"
                                 z3="-1.543757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.342378"
                                 y3="0.942427"
                                 z3="-1.454687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.072805"
                                 y3="-0.831802"
                                 z3="-1.381918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.059351"
                                 y3="0.926817"
                                 z3="-1.30341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.242693"
                                 y3="1.105027"
                                 z3="1.748754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.513149"
                                 y3="1.086951"
                                 z3="1.888465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.509313"
                                 y3="-1.311865"
                                 z3="1.763211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.247241"
                                 y3="-1.319542"
                                 z3="1.614683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.927479"
                                 y3="0.845617"
                                 z3="0.520267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.926841"
                                 y3="-0.919446"
                                 z3="0.432512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.321676"
                                 y3="-0.920334"
                                 z3="0.8296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.399186"
                                 y3="0.861141"
                                 z3="0.840488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.688976"
                                 y3="2.641567"
                                 z3="-0.106823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.074832"
                                 y3="2.656549"
                                 z3="-0.244036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.705397"
                                 y3="-2.644075"
                                 z3="-0.378592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.056753"
                                 y3="-2.645733"
                                 z3="-0.538954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.831263"
                                 y3="0.961973"
                                 z3="-1.850575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.831808"
                                 y3="-0.802785"
                                 z3="-1.936226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.512901"
                                 y3="3.630926"
                                 z3="2.224091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.268069"
                                 y3="4.661852"
                                 z3="1.020807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.24711"
                                 y3="3.646985"
                                 z3="2.083873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.502041"
                                 y3="-3.879137"
                                 z3="1.829464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.260426"
                                 y3="-4.774343"
                                 z3="0.512091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.256773"
                                 y3="-3.882718"
                                 z3="1.66644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.471691"
                                 y3="-0.896015"
                                 z3="-0.003301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.471292"
                                 y3="0.868012"
                                 z3="0.082862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.110872"
                                 y3="0.053855"
                                 z3="-1.348576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.495935"
                                 y3="-1.649855"
                                 z3="0.3859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.043916"
                                 y3="-0.010013"
                                 z3="0.83599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.561544"
                                 y3="-0.748641"
                                 z3="-0.702467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.96158"
                                 y3="1.516984"
                                 z3="-1.955794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.658297"
                                 y3="1.030111"
                                 z3="-2.112915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.133204"
                                 y3="1.971398"
                                 z3="-0.689866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                        </bondArray>
                        <formula concise="C15H33N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H33N/c1-6-9-12-15(10-7-2,11-8-3)13-14-16(4)5/h6-14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,11,9,10,7,5,6,3,4,8,2,1/E:(2,3)(4,5)(7,8)(10,11)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s5;s6;s7;s9;s10;s11;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="226">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
                             rows="226">1.15955 0.83074 0.84236 0.77242 0.89994 1.01970 1.04413 0.08561 0.18335 0.24513 1.17436 0.81391 0.71905 0.52684 0.85979 0.86039 0.85342 -0.11145 -0.13213 -0.16340 1.17428 0.81408 0.71826 0.68510 0.86455 0.91875 0.88119 0.06546 0.23680 0.16569 1.17428 0.81406 0.71866 0.68376 0.85862 0.92505 0.88210 0.07178 0.23605 0.16728 1.17429 0.81410 0.71959 0.67674 0.91807 0.86420 0.88117 0.21718 0.05830 0.16857 1.17429 0.81410 0.71974 0.67531 0.91700 0.86513 0.88060 0.21852 0.06127 0.16249 1.17427 0.81418 0.72226 0.61859 0.86843 0.91593 0.88239 0.04409 0.21515 0.14217 1.17435 0.81411 0.72786 0.65492 0.82428 0.93620 0.86132 0.03787 0.27177 0.13040 1.17426 0.81423 0.72216 0.61193 0.91779 0.86345 0.88609 0.21344 0.05231 0.13839 1.17426 0.81424 0.72169 0.61346 0.91999 0.86088 0.88722 0.21534 0.04529 0.14354 1.17428 0.81425 0.72352 0.60914 0.86149 0.91689 0.88221 0.03632 0.19648 0.14358 1.17422 0.81432 0.72517 0.68451 0.92168 0.89843 0.89882 0.23455 0.18055 0.18590 1.17422 0.81431 0.72517 0.68457 0.92115 0.89387 0.90393 0.23392 0.17175 0.19642 1.17423 0.81433 0.72632 0.67348 0.88557 0.92161 0.91185 0.15876 0.23769 0.21252 1.17430 0.81429 0.73552 0.67989 0.84892 0.92222 0.90622 0.14825 0.20623 0.19716 1.17429 0.81430 0.73467 0.68974 0.94198 0.82639 0.91196 0.22213 0.12706 0.19165 0.51578 0.28475 0.51619 0.28612 0.51210 0.26415 0.51795 0.27390 0.51596 0.28826 0.51672 0.28743 0.51657 0.29529 0.51601 0.28822 0.51634 0.27818 0.51624 0.27744 0.51589 0.25818 0.51703 0.27677 0.51660 0.27229 0.51616 0.27201 0.51533 0.26480 0.51632 0.27263 0.51514 0.28908 0.51506 0.28822 0.51529 0.27257 0.51569 0.26587 0.51513 0.27191 0.51541 0.27296 0.51555 0.26514 0.51538 0.27277 0.51525 0.27085 0.51531 0.27106 0.51586 0.26542 0.51521 0.25594 0.51677 0.28919 0.51482 0.26362 0.51582 0.25559 0.51469 0.26027 0.51587 0.28991</matrix>
                  </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">
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                                 x3="-3.008437"
                                 y3="0.78937"
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                                 id="a26"
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                                 y3="-0.972273"
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                                 x3="2.383632"
                                 y3="-0.810528"
                                 z3="0.853393">
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                                 y3="0.970385"
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                                 id="a29"
                                 x3="0.698596"
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                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                        </bondArray>
                        <formula concise="C15H33N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H33N/c1-6-9-12-15(10-7-2,11-8-3)13-14-16(4)5/h6-14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,11,9,10,7,5,6,3,4,8,2,1/E:(2,3)(4,5)(7,8)(10,11)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s5;s6;s7;s9;s10;s11;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 3.938023 0.000000 5.015251 1.566566 0.000000 2.521427 1.565553 2.505442 0.000000 4.560094 1.566894 2.580223 2.581547 0.000000 4.428737 1.565741 2.578596 2.586401 2.511791 0.000000 6.463144 2.657798 1.545798 3.954382 3.169956 3.150411 0.000000 1.486776 2.639699 3.943651 1.542685 3.128695 3.165654 5.272906 0.000000 4.935092 2.656801 3.164220 3.152924 1.546365 3.958908 3.797208 3.723861 0.000000 4.651266 2.657088 3.177477 3.150564 3.959443 1.546076 3.787988 3.767016 5.288874 0.000000 7.552555 4.011568 2.567790 5.060695 4.565752 4.584883 1.546924 6.509782 4.865478 4.931345 0.000000 6.047262 4.007097 4.567742 4.576738 2.562854 5.062808 4.882776 4.841058 1.544965 6.521305 5.916544 0.000000 5.717035 4.005557 4.579342 4.574488 5.059969 2.560735 4.869573 4.889067 6.518701 1.545288 5.991997 7.586310 0.000000 8.964094 5.233902 3.951977 6.453089 5.566786 5.568033 2.577784 7.832571 5.901650 5.935022 1.543903 6.692901 6.732059 0.000000 1.477486 5.058802 6.307394 3.825660 5.482635 5.274297 7.677262 2.449904 5.930263 5.488416 8.868852 6.815724 6.263928 10.225071 0.000000 1.477073 4.562707 5.371335 3.048810 5.051837 5.428329 6.881678 2.475108 4.980345 5.733747 7.788944 6.071030 6.961556 9.265344 2.440627 0.000000 4.992599 2.188595 1.109832 2.675072 3.530373 2.842190 2.169086 4.153907 4.159733 2.858659 2.787535 5.619093 4.297399 4.223294 6.324501 5.379176 0.000000 5.092711 2.186006 1.109821 2.686849 2.822428 3.527773 2.168152 4.145102 2.818714 4.180869 2.751906 4.253999 5.635951 4.203332 6.462044 5.138738 1.764888 0.000000 2.636044 2.195580 2.718358 1.107352 3.535884 2.827061 4.185110 2.151586 4.172757 2.802565 5.121258 5.640452 4.255736 6.556075 3.978741 3.221738 2.412833 3.017506 0.000000 2.855489 2.176010 2.652461 1.107520 2.838216 3.525087 4.134222 2.180004 2.828289 4.140857 5.032826 4.291622 5.616479 6.484155 4.247010 2.811761 2.915365 2.354494 1.770010 0.000000 5.597093 2.188402 2.829645 3.531170 1.109830 2.692327 2.833749 4.137996 2.169760 4.175304 4.260520 2.755966 5.080889 4.993979 6.469870 6.151224 3.840010 3.222827 4.360551 3.833696 0.000000 4.257225 2.189228 3.530947 2.843068 1.110209 2.688904 4.168916 2.802740 2.167959 4.155148 5.621641 2.771465 5.067748 6.580735 4.914407 4.914331 4.354952 3.831483 3.835963 3.267832 1.765621 0.000000 4.148977 2.191185 3.530836 2.865047 2.677509 1.110258 4.145745 2.863141 4.154799 2.168102 5.629897 5.065973 2.760976 6.569946 4.717370 5.304961 3.854699 4.353780 3.252521 3.865435 2.951963 2.375783 0.000000 5.500014 2.184875 2.812732 3.532866 2.701823 1.109694 2.794577 4.171704 4.174582 2.169574 4.259285 5.088507 2.759415 4.975854 6.311398 6.452306 3.229973 3.816343 3.828350 4.340620 2.405851 2.990125 1.762894 0.000000 6.779429 2.903424 2.193261 4.308848 2.820744 3.482627 1.109079 5.474870 3.302725 4.459149 2.173363 4.112907 5.454939 2.797670 7.920581 7.163042 3.096154 2.553939 4.783249 4.413458 2.220012 3.824592 4.296752 2.974414 0.000000 6.723641 2.936760 2.192252 4.318070 3.573942 2.834820 1.108844 5.509638 4.530741 3.278219 2.173573 5.549654 4.090829 2.792050 7.835332 7.347970 2.524416 3.093905 4.432104 4.743778 3.103835 4.400535 3.844074 2.239609 1.775652 0.000000 2.094196 2.815827 4.252618 2.176779 3.350434 2.749521 5.416719 1.106427 4.304771 3.261493 6.761386 5.316530 4.115829 7.981930 2.570872 3.397091 4.416651 4.704312 2.568672 3.088637 4.182339 2.839403 2.164114 3.751165 5.634299 5.432737 0.000000 2.159061 2.969626 4.326650 2.196188 2.863205 3.660994 5.542861 1.122633 3.197051 4.582586 6.823397 4.058263 5.650744 8.082306 2.787108 2.755744 4.777488 4.385796 3.085424 2.491914 3.901803 2.333655 3.236226 4.504582 5.524265 5.873958 1.790523 0.000000 4.195012 2.920150 3.544537 2.820615 2.188550 4.312016 4.510364 3.203399 1.108230 5.499417 5.510721 2.176456 6.808124 6.699813 5.203639 4.028674 4.363656 3.063054 3.852582 2.267875 3.092404 2.526102 4.415870 4.773269 4.210029 5.255775 4.001842 2.607179 0.000000 5.541365 2.906400 2.818503 3.496456 2.190427 4.309541 3.294661 4.413858 1.107984 5.504652 4.085667 2.175344 6.813130 5.129844 6.689967 5.456685 3.821261 2.214706 4.354948 3.002558 2.545940 3.092831 4.753066 4.429368 2.819043 4.215866 5.043242 4.072253 1.774651 0.000000 3.839732 2.918555 3.560073 2.816526 4.305202 2.189310 4.505311 3.249385 5.496618 1.107423 5.576618 6.805679 2.175675 6.735195 4.667256 4.958278 3.100032 4.393512 2.222342 3.825470 4.767023 4.399397 2.534252 3.092776 5.200454 4.183167 2.788597 4.233481 5.483395 5.770625 0.000000 5.275879 2.911556 2.839560 3.493839 4.320267 2.189460 3.292851 4.450521 5.510481 1.107802 4.174378 6.822544 2.176114 5.178475 6.281606 6.173816 2.262973 3.853170 3.001446 4.303696 4.448289 4.762399 3.092246 2.539330 4.166463 2.769082 4.149767 5.271931 5.775016 5.503236 1.774545 0.000000 7.571970 4.262968 2.791771 5.125788 4.663768 5.153216 2.178904 6.597245 4.602908 5.619475 1.109477 5.626630 6.822270 2.182357 8.942017 7.600109 3.119191 2.513222 5.270520 4.856345 4.489541 5.767510 6.145514 4.955651 2.524749 3.088593 7.017443 6.817062 5.170338 3.657799 6.130142 4.923733 0.000000 7.515639 4.282719 2.786093 5.127678 5.153092 4.739175 2.179675 6.621203 5.547543 4.735995 1.109545 6.747303 5.790903 2.182060 8.861030 7.766770 2.545189 3.053218 4.947100 5.151091 4.987275 6.163612 5.837855 4.554962 3.089103 2.531186 6.853172 7.099090 6.047795 4.813836 5.291297 3.812965 1.774232 0.000000 5.843657 4.314384 5.185090 4.753095 2.825797 5.177744 5.601410 4.662331 2.200027 6.664141 6.779049 1.106758 7.613107 7.569513 6.388294 5.975583 6.189664 4.999597 5.854802 4.608934 3.108344 2.576948 4.939550 5.270966 4.874980 6.133450 5.035877 3.731681 2.544644 3.104081 6.887706 7.131300 6.583286 7.561710 0.000000 6.575817 4.848719 5.235884 5.237457 3.530542 6.041052 5.579781 5.522656 2.205387 7.447381 6.417383 1.105755 8.589619 7.191160 7.364647 6.360897 6.258444 4.714793 6.280868 4.745058 3.779061 3.788672 6.087399 6.108629 4.817927 6.365068 6.135419 4.698865 2.522702 2.521726 7.667976 7.684376 5.950533 7.258218 1.787647 0.000000 6.878276 4.303149 4.713427 5.183136 2.826126 5.174196 4.670461 5.567299 2.198667 6.666683 5.672357 1.106614 7.616157 6.212529 7.653257 7.021868 5.815288 4.524361 6.196596 5.011464 2.561173 3.137068 5.243873 4.958644 3.730874 5.262481 5.900821 4.874236 3.103955 2.541316 7.117876 6.909679 5.466619 6.608080 1.785242 1.787713 0.000000 5.507184 4.307380 5.190309 4.748491 5.164221 2.822556 5.583515 4.709584 6.654426 2.198839 6.838642 7.604726 1.106698 7.597306 5.806417 6.867043 5.036342 6.197770 4.557317 5.843961 5.246507 4.930287 2.564257 3.115667 6.027129 4.867111 3.765868 5.397070 6.886056 7.115572 2.541610 3.103564 7.611266 6.731110 7.470143 8.636303 7.682296 0.000000 6.186662 4.848452 5.253108 5.233892 6.039337 3.528766 5.572022 5.571518 7.446069 2.205437 6.513338 8.590392 1.105653 7.246562 6.710929 7.418084 4.763535 6.285770 4.707823 6.249878 6.105728 6.085666 3.780739 3.780848 6.283070 4.780905 4.828231 6.443693 7.669848 7.678230 2.521771 2.522955 7.367798 6.137688 8.643679 9.565345 8.649516 1.787326 0.000000 6.597068 4.304548 4.724420 5.183515 5.178562 2.824202 4.656188 5.612797 6.667836 2.200455 5.747292 7.621574 1.106775 6.251224 7.177419 7.797371 4.568118 5.827076 4.988341 6.171656 4.958364 5.260107 3.120981 2.564663 5.157456 3.716073 4.867871 6.251347 7.123837 6.901185 3.104268 2.544049 6.673915 5.638021 7.698152 8.652731 7.490121 1.785422 1.788051 0.000000 9.179217 5.412363 4.275634 6.709257 5.839693 5.428847 2.842646 8.022158 6.427987 5.651655 2.197838 7.223769 6.219711 1.106562 10.370887 9.640027 4.440522 4.772323 6.740800 6.913747 5.187884 6.763457 6.417064 4.722882 3.160230 2.603481 8.022441 8.342316 7.250395 5.792280 6.549915 4.888121 3.108618 2.549748 8.002292 7.843333 6.699749 7.116216 6.681020 5.615111 0.000000 9.229515 5.401511 4.282810 6.711643 5.415842 5.801685 2.846608 8.006794 5.632362 6.419210 2.198402 6.188172 7.200567 1.106567 10.444973 9.508445 4.797120 4.446473 6.986258 6.698719 4.715015 6.408449 6.706014 5.119192 2.613813 3.156560 8.169207 8.107037 6.535745 4.871578 7.252677 5.805314 2.547692 3.108737 7.084570 6.647871 5.575137 7.964448 7.837187 6.666038 1.785520 0.000000 9.755593 6.159880 4.767436 7.265040 6.546022 6.562252 3.541476 8.703595 6.750308 6.814770 2.204768 7.546413 7.626470 1.105695 11.069251 9.960878 4.908788 4.878714 7.292988 7.205684 6.031552 7.590152 7.593453 6.027833 3.814292 3.808532 8.912327 8.980568 7.490996 5.883530 7.557275 5.967903 2.532328 2.528823 8.478632 7.940637 7.087787 8.543282 8.046418 7.168054 1.787337 1.787287 0.000000 2.121990 5.066050 6.396894 4.049053 5.552406 4.946115 7.662728 2.673730 6.262117 5.048503 8.930541 7.132962 5.585929 10.212868 1.104915 3.395727 6.381273 6.732947 4.127617 4.710877 6.430499 4.903420 4.267043 5.949919 7.929196 7.664382 2.311235 3.135282 5.695255 7.052901 4.257668 5.951946 9.136985 8.903649 6.661882 7.810978 7.859485 5.000624 6.008302 6.513194 10.241601 10.451156 11.101963 0.000000 2.181695 5.391680 6.722507 4.274406 5.497185 5.703975 8.038550 2.796161 5.793140 6.171109 9.283602 6.452470 6.938164 10.601607 1.121128 2.784803 6.906479 6.799872 4.672432 4.575240 6.481695 4.801177 5.044981 6.662187 8.133672 8.254558 2.988348 2.668374 5.034715 6.658783 5.473351 7.000063 9.296276 9.397111 5.891308 6.940415 7.334641 6.412465 7.500480 7.765185 10.794089 10.710561 11.476427 1.800126 0.000000 2.122699 5.973574 7.108360 4.626503 6.497715 6.206684 8.534722 3.405828 6.866214 6.243834 9.641282 7.785729 6.996002 11.044594 1.105121 2.670134 7.010808 7.211071 4.603927 4.948234 7.506043 5.987434 5.712824 7.274320 8.848242 8.707113 3.580470 3.800039 6.064575 7.563172 5.316035 6.974428 9.682927 9.547776 7.384009 8.261534 8.662647 6.561772 7.308758 7.973906 11.203300 11.323375 11.839804 1.788248 1.799499 0.000000 2.128897 4.218485 4.730748 2.716158 4.852306 5.263974 6.260916 2.751938 4.677548 5.520773 7.009036 5.920667 6.885949 8.519437 3.396680 1.102576 4.671308 4.375045 2.775848 2.210392 5.922396 4.961674 5.367587 6.247138 6.614976 6.816475 3.755378 3.138221 3.762440 4.941217 4.804236 5.771333 6.750750 6.939494 6.028325 6.162290 6.828715 6.966472 7.315632 7.671556 8.957109 8.813127 9.140262 4.227288 3.819653 3.646026 0.000000 2.117479 5.579868 6.328716 4.032895 6.145225 6.350884 7.860207 3.421348 6.073861 6.481922 8.701650 7.140384 7.640167 10.203064 2.637106 1.104786 6.216051 6.094422 4.005882 3.822502 7.240194 5.980656 6.206497 7.409216 8.203379 8.301343 4.203192 3.761102 5.100623 6.518648 5.596106 6.909703 8.505360 8.591454 7.015902 7.379832 8.109609 7.518933 7.980806 8.549417 10.568458 10.500858 10.856374 3.639063 3.063739 2.385649 1.783029 0.000000 2.176702 4.837403 5.717147 3.484234 4.976317 5.819941 7.157841 2.790182 4.662831 6.377070 8.106018 5.532443 7.601259 9.537670 2.803984 1.121746 5.923406 5.377343 3.950610 3.092808 6.083543 4.756997 5.611808 6.765398 7.273433 7.701118 3.760428 2.598020 3.621310 5.234732 5.719246 6.858510 7.833275 8.224560 5.354069 5.707680 6.558872 7.445736 8.170906 8.359823 9.976189 9.657385 10.256033 3.818368 2.684702 3.146185 1.800975 1.801281 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5248123 0.2627381 0.2109726</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= 217 219 220 220 220 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 13203 NPrTT= 63981 LenC2= 12042 LenP2D= 37723.</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= 226 RedAO= T EigKep= 1.57D-03 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 219 219 219 219 219 MxSgAt= 49 MxSgA2= 49.</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">-644.708147557860</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.864431645689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156284087829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.194568826827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330137181138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.194314830524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000253996303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.196269174509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001954343986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.196335349273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066174764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.196342842852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007493579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.196364789764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021946912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.196365459691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000669927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.196365452131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.196365547180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.196365548578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.196365548769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.196365548797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-645.196365549</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.419331929323e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.948285062081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.434781438995e+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=335022742.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174588 IEndB=      174588 NGot=   402653184 MDV=    73478871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478871 LenY=    73427354</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=  25651 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">1.04675551e-01 2.51428951e-01 2.31002090e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">7 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008018464 0.008643693 0.016023159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709696 0.001072937 0.000169231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001689692 -0.000494032 0.002437412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000960877 -0.001212125 0.001022675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001125363 -0.000437173 -0.001976938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301248 0.000620630 -0.002436276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000261543 0.000060216 -0.003711029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001745205 -0.010065673 -0.012457905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235142 0.000564960 -0.001650872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001042137 -0.000582581 -0.002372009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000201993 -0.000068620 0.000748870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000080063 0.004658704 -0.001665505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122690 -0.004609370 -0.002304485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004998861 0.000102399 -0.002914471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005708569 -0.007972423 -0.013505220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006153858 -0.013064488 -0.010281614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000441971 0.000134669 -0.000632439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000327017 0.000360848 -0.000672294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001823702 0.001610406 0.002488927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001279733 -0.000001578 0.000771326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301189 0.000432280 0.000730446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001099169 0.000295664 0.001003282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000410033 -0.000388694 0.001137340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129092 -0.000279230 0.000716188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779601 0.000972550 -0.001045274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001788637 -0.000829088 -0.001228709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002668532 0.002688838 -0.004228947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003469580 0.004052570 0.001280327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231752 0.000749077 0.000889973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000222311 0.000833128 0.001106066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000786943 -0.000917632 0.001308146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078648 -0.000890981 0.001001017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000893944 0.001379336 0.000006135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000873606 -0.001287302 -0.000136730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005605602 -0.001166166 0.004374377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000313851 0.006779971 -0.002422193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006044398 -0.001048176 0.003400209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005488217 0.000730270 0.004613741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000300548 -0.006371692 -0.003044158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006216758 0.000635281 0.003573857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000087192 -0.005884811 0.003558519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000126598 0.005550907 0.004115112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005823601 0.000210522 -0.004238771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000967600 -0.001415387 0.001838270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001810474 0.007873552 0.008092584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002336599 0.000744962 -0.001511451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136965 0.001210945 -0.000631124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002339454 -0.000209564 -0.001007867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002605120 0.006227472 0.009669095</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016023159</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003901181</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">-645.202626447063</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.202666568010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040120947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203074705107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000408137096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203074995287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203075937400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000942113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203075999768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203076017309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203076017417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203076017443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-645.203076017</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.414833084620e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.918870307902e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.420321080605e+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=335022742.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174588 IEndB=      174588 NGot=   402653184 MDV=    73478871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478871 LenY=    73427354</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=  25651 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="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-13.981433 -9.907598 -9.903499 -9.902320 -9.901059 -9.885077 -9.884489 -9.881971 -9.881146 -9.879046 -9.878573 -9.878486 -9.877694 -9.877281 -9.876785 -9.875896 -0.826523 -0.747333 -0.704365 -0.695328 -0.677247 -0.652696 -0.628665 -0.624622 -0.595593 -0.585406 -0.555120 -0.535979 -0.516094 -0.505770 -0.501540 -0.458164 -0.424327 -0.419923 -0.417973 -0.400452 -0.395316 -0.391952 -0.388059 -0.372267 -0.369291 -0.355978 -0.355017 -0.350841 -0.339629 -0.337266 -0.333232 -0.321229 -0.317653 -0.315687 -0.310643 -0.307822 -0.301611 -0.299677 -0.296470 -0.289264 -0.283459 -0.281650 -0.277190 -0.274980 -0.262695 -0.250869 -0.247502 -0.246738 -0.152819 0.063669 0.078256 0.087796 0.090000 0.091635 0.101775 0.104133 0.110294 0.113988 0.115427 0.117163 0.133848 0.135975 0.138493 0.139869 0.144693 0.147498 0.149441 0.154182 0.161253 0.163988 0.164777 0.170415 0.175866 0.179838 0.181460 0.184295 0.185101 0.186752 0.191669 0.193975 0.197284 0.200325 0.203505 0.204958 0.213032 0.218097 0.223406 0.227820 0.234645 0.240115 0.244841 0.250598 0.253358 0.255569 0.260854 0.260900 0.268849 0.274295 0.281608 0.286154 0.291451 0.295658 0.305710 0.311153 0.314062 0.324065 0.328476 0.331280 0.332412 0.342277 0.347218 0.354794 0.366687 0.373822 0.380642 0.384241 0.397801 0.400676 0.412147 0.418502 0.430945 0.431531 0.441303 0.447177 0.461245 0.483569 0.486631 0.498933 0.500275 0.505545 0.513282 0.536392 0.561547 0.570537 0.588648 0.612810 0.649873 0.668839 0.673565 0.693637 0.717756 0.741625 0.747547 0.766447 0.820612 0.854979 0.867995 0.892180 0.898220 0.916794 0.939764 0.954341 0.957370 0.967767 0.975500 1.005284 1.012628 1.020057 1.028999 1.034695 1.042873 1.055564 1.057566 1.061375 1.080914 1.087238 1.091416 1.095607 1.101327 1.120845 1.127425 1.135052 1.136326 1.145569 1.166240 1.177336 1.185057 1.191914 1.212614 1.222185 1.225816 1.245119 1.259713 1.264002 1.284415 1.303222 1.322270 1.332752 1.372984 1.432729 1.471140 1.513205 1.541975 1.600251 22.480121 22.536608 22.553081 22.581380 22.597122 22.603732 22.635310 22.637561 22.667613 22.671685 22.688546 22.692603 22.700387 22.731229 22.742840 31.546925</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">22.050006 15.958187 15.957620 15.957649 15.960141 15.958791 15.958370 15.958349 15.957789 15.957052 15.956818 15.957247 15.957622 15.956301 15.957658 15.957627 1.741249 1.289050 1.335890 1.328844 1.386892 1.401479 1.412275 1.406487 1.386825 1.366184 1.451682 1.303086 1.356567 1.306762 1.330074 1.247489 1.003876 0.928478 0.822612 1.031536 1.134217 0.930357 0.964160 1.104070 0.988479 1.043161 1.034232 1.011436 1.059750 1.062449 1.088589 1.245463 1.119795 1.182875 1.183104 1.294992 1.146639 1.173921 1.166860 1.097716 1.169637 1.135011 1.140377 1.065595 1.118709 1.389780 1.375086 1.407299 1.653334 0.997326 1.140201 1.029819 1.036545 1.065100 1.028056 1.147235 1.178114 1.214828 1.163838 1.217168 1.083022 1.053729 1.192120 1.113080 0.914702 1.072705 1.112246 0.970370 1.123247 1.057275 1.126200 1.192599 1.114705 0.967294 1.056059 0.991468 0.959204 1.242912 1.120368 1.131334 1.173156 1.192767 1.166270 1.157067 1.172119 1.322187 1.427865 1.381123 1.410356 1.518698 1.312112 1.426541 1.462756 1.395982 1.313675 1.449158 1.482207 1.324875 1.656590 1.308475 1.426197 1.570448 1.407034 1.343620 1.257601 1.491471 1.549424 1.385475 1.520330 1.256506 1.467907 1.415586 1.503245 1.825489 2.467896 2.148102 2.100700 2.153308 1.985976 2.168748 2.137269 2.168955 2.062815 2.254273 1.915147 2.336127 1.954523 2.153157 2.366548 2.230714 1.854560 2.252606 2.202521 2.073605 2.016465 2.177036 2.101585 1.880731 1.974490 2.143474 1.756500 2.231054 1.934820 2.046293 2.420903 2.974013 3.120330 3.021906 3.085293 2.913417 2.896973 2.835054 3.077298 2.827129 3.037781 2.868156 2.735390 2.897841 2.902594 2.681518 2.854887 2.687268 2.684544 2.633875 2.772781 2.589354 2.634845 2.632159 2.641993 2.605637 2.609735 2.634461 2.665952 2.609811 2.611436 2.821380 2.727475 2.536038 2.680863 2.554251 2.636738 2.725800 2.843464 2.675729 2.910685 2.716788 2.710936 2.713279 2.781179 3.283435 2.922762 3.248646 3.277298 3.196123 57.414027 57.398713 57.405718 57.411389 57.405507 57.398922 57.400970 57.401156 57.396457 57.386580 57.384037 57.383132 57.384620 57.392546 57.384290 80.071372</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.414833084620D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4031.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-24T04:31:57.000+01:00</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">N 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 H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.082917 0.599232 -0.524160 -0.531639 -0.492212 -0.488450 -0.397467 -0.433083 -0.394028 -0.395912 -0.358156 -0.718148 -0.719327 -0.716335 -0.632985 -0.634174 0.199467 0.197696 0.223753 0.208149 0.195775 0.195851 0.188133 0.195768 0.205476 0.206326 0.225930 0.206200 0.211110 0.211836 0.219877 0.211044 0.195780 0.196719 0.212137 0.218441 0.212962 0.211636 0.219312 0.211850 0.213897 0.213628 0.218721 0.228857 0.194033 0.221558 0.228585 0.225040 0.194214</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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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  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">11  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">12  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">13  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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  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="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.15942 0.83089 0.83330 0.73987 0.90288 1.11570 0.98404 0.07457 0.27861 0.15295 1.17441 0.81390 0.71846 0.55028 0.85012 0.85426 0.84813 -0.08621 -0.10464 -0.14674 1.17430 0.81410 0.71865 0.68536 0.85767 0.91715 0.87839 0.06408 0.20867 0.16923 1.17428 0.81408 0.71850 0.68811 0.85466 0.92569 0.88209 0.06926 0.20727 0.17735 1.17431 0.81412 0.71969 0.67860 0.91715 0.85693 0.87774 0.19233 0.05601 0.17082 1.17431 0.81412 0.72000 0.67612 0.91579 0.85789 0.87789 0.19694 0.05807 0.16609 1.17429 0.81419 0.72206 0.62559 0.86126 0.91503 0.87976 0.05015 0.21585 0.14117 1.17435 0.81413 0.72813 0.64577 0.82677 0.93194 0.86288 0.03267 0.27028 0.12623 1.17429 0.81424 0.72197 0.62017 0.91786 0.85657 0.88125 0.21677 0.06226 0.13472 1.17428 0.81425 0.72167 0.62163 0.92069 0.85262 0.88376 0.21754 0.05173 0.14367 1.17431 0.81426 0.72334 0.61454 0.85383 0.91550 0.87891 0.03560 0.19285 0.14631 1.17427 0.81434 0.72398 0.69358 0.91541 0.89395 0.88820 0.23147 0.18550 0.17929 1.17427 0.81434 0.72403 0.69325 0.91478 0.88722 0.89528 0.23075 0.17331 0.19328 1.17426 0.81435 0.72470 0.68538 0.87523 0.91555 0.90808 0.15484 0.23432 0.21579 1.17431 0.81430 0.73449 0.68169 0.84214 0.92946 0.89924 0.13829 0.21276 0.19160 1.17429 0.81433 0.73340 0.69389 0.94552 0.85157 0.87823 0.22380 0.15169 0.16312 0.51454 0.29224 0.51483 0.29785 0.51243 0.27217 0.51735 0.27457 0.51459 0.29743 0.51506 0.29216 0.51479 0.30542 0.51483 0.29283 0.51520 0.28427 0.51521 0.28327 0.51838 0.25484 0.51229 0.29865 0.51583 0.27619 0.51584 0.27567 0.51531 0.26637 0.51591 0.27625 0.51418 0.29271 0.51409 0.29165 0.51084 0.28039 0.51139 0.27314 0.51091 0.28021 0.51100 0.28092 0.51136 0.27215 0.51100 0.28139 0.51097 0.27900 0.51103 0.27923 0.51147 0.27287 0.51397 0.26164 0.50878 0.30775 0.51346 0.26605 0.51568 0.24458 0.51343 0.26924 0.50802 0.30986</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">N 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 H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.072233 0.528032 -0.487605 -0.511288 -0.457705 -0.457214 -0.399360 -0.413142 -0.400106 -0.401839 -0.349448 -0.699987 -0.700513 -0.702517 -0.618280 -0.629852 0.193218 0.187323 0.215408 0.208078 0.187984 0.192784 0.179789 0.192339 0.200532 0.201520 0.226779 0.189061 0.207972 0.208488 0.218321 0.207838 0.193111 0.194260 0.208767 0.215469 0.208882 0.208071 0.216491 0.207606 0.210030 0.209732 0.215656 0.224387 0.183469 0.220493 0.239745 0.217333 0.182121</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">6.09548674e-02 2.59834898e-01 1.24196524e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1549 0.6604 0.3157</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7482</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.6925 -107.1403 -106.8219</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0395 1.4445 -1.8469</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1924 -1.2555 -0.9370 2.0395 1.4445 -1.8469</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.9378 -2.7669 -13.2127 -1.2194 3.6362 -2.6839 2.9790 0.3395 -6.5531 -6.4443</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4838.0462 -2266.4821 -878.9929 -2.5907 -24.8378 -5.1520 -15.1401 -6.8727 -22.2107 -1196.6857 -945.2152 -533.5008 -24.1899 9.3627 4.5669</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">-645.203076</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.241E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.089E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6300157,-0.9334031,-0.6966126,1.5163301,1.073933,-1.3731438</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H33N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0609549 0.2598349 0.1241965</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.57718121"
                        y3="-0.19493159"
                        z3="-0.75351021">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005535 0.000000475 -0.000023748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001829 -0.000008605 -0.000002580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001683 -0.000004924 0.000001283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000021505 0.000010693 0.000003572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001366 -0.000000946 0.000001623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003362 0.000002335 0.000001994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005108 0.000002172 -0.000002710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009628 0.000003812 0.000006036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002879 0.000000172 0.000005119</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H33N/c1-6-9-12-15(10-7-2,11-8-3)13-14-16(4)5/h6-14H2,1-5H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256482</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Feb-2018</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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H33N)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                      id="zmat"
                      spinMultiplicity="1">
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                        id="a20"
                        x3="1.01818"
                        y3="0.9579"
                        z3="-1.27919"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.23139"
                        y3="1.05558"
                        z3="1.82357"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.52956"
                        y3="1.03883"
                        z3="1.95089"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.50491"
                        y3="-1.33156"
                        z3="1.79271"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.24957"
                        y3="-1.34165"
                        z3="1.62088"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.00844"
                        y3="0.78937"
                        z3="0.51985"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.01816"
                        y3="-0.97227"
                        z3="0.29745"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.38363"
                        y3="-0.81053"
                        z3="0.85339"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.50933"
                        y3="0.97039"
                        z3="0.7173"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6986"
                        y3="2.73792"
                        z3="0.08925"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.0687"
                        y3="2.7475"
                        z3="-0.07188"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.72871"
                        y3="-2.73097"
                        z3="-0.30825"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.03668"
                        y3="-2.73988"
                        z3="-0.48811"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.80162"
                        y3="1.09728"
                        z3="-1.85721"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.80419"
                        y3="-0.66181"
                        z3="-2.08849"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.48731"
                        y3="3.55869"
                        z3="2.48861"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.29773"
                        y3="4.68604"
                        z3="1.34472"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.29026"
                        y3="3.56679"
                        z3="2.32352"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.51185"
                        y3="-3.89142"
                        z3="1.94255"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.24753"
                        y3="-4.85329"
                        z3="0.64151"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.26453"
                        y3="-3.90231"
                        z3="1.76334"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.56109"
                        y3="-0.90418"
                        z3="-0.25661"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.56249"
                        y3="0.86696"
                        z3="-0.03045"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.13765"
                        y3="0.16305"
                        z3="-1.56931"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.62722"
                        y3="-1.34129"
                        z3="0.69083"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.11394"
                        y3="0.39175"
                        z3="0.67966"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.63377"
                        y3="-0.70934"
                        z3="-0.64533"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.9271"
                        y3="0.99758"
                        z3="-2.39287"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.67936"
                        y3="0.67201"
                        z3="-2.34012"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.96541"
                        y3="1.89411"
                        z3="-1.22597"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
               </bondArray>
               <formula concise="C15H33N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</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/C15H33N/c1-6-9-12-15(10-7-2,11-8-3)13-14-16(4)5/h6-14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,11,9,10,7,5,6,3,4,8,2,1/E:(2,3)(4,5)(7,8)(10,11)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s5;s6;s7;s9;s10;s11;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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-2097.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=000256482-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000256482</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">14 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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 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="49">2 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 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000231 0.000030 0.065877 0.016891</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">-4.617436e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1211.8628392917</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.577181"
                                 y3="-0.194932"
                                 z3="-0.75351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.24009"
                                 y3="-0.025061"
                                 z3="0.199176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.431559"
                                 y3="0.053033"
                                 z3="-0.81494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.068875"
                                 y3="0.043115"
                                 z3="-0.656929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.30224"
                                 y3="1.157526"
                                 z3="1.225227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.306876"
                                 y3="-1.347081"
                                 z3="1.035446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.862395"
                                 y3="-0.011362"
                                 z3="-0.233516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.398151"
                                 y3="0.022787"
                                 z3="0.125688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.24472"
                                 y3="2.592773"
                                 z3="0.652513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.220999"
                                 y3="-2.681402"
                                 z3="0.259196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.94637"
                                 y3="0.133159"
                                 z3="-1.32763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.341332"
                                 y3="3.663144"
                                 z3="1.762417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.310598"
                                 y3="-3.902383"
                                 z3="1.202112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.383243"
                                 y3="0.061191"
                                 z3="-0.767402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.796546"
                                 y3="-0.468587"
                                 z3="0.03467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.794705"
                                 y3="0.901253"
                                 z3="-1.71933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.317366"
                                 y3="-0.764802"
                                 z3="-1.556446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.3331"
                                 y3="0.992802"
                                 z3="-1.397042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.087398"
                                 y3="-0.808714"
                                 z3="-1.364229">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 y3="0.957896"
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                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.231389"
                                 y3="1.055577"
                                 z3="1.823568">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="0.529556"
                                 y3="1.038825"
                                 z3="1.950892">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.504906"
                                 y3="-1.331558"
                                 z3="1.792705">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.249565"
                                 y3="-1.341651"
                                 z3="1.620876">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.008437"
                                 y3="0.78937"
                                 z3="0.519848">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.018164"
                                 y3="-0.972273"
                                 z3="0.297446">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.383632"
                                 y3="-0.810528"
                                 z3="0.853393">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.50933"
                                 y3="0.970385"
                                 z3="0.717299">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.698596"
                                 y3="2.73792"
                                 z3="0.089254">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.068699"
                                 y3="2.7475"
                                 z3="-0.071883">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.728705"
                                 y3="-2.730965"
                                 z3="-0.308248">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.036679"
                                 y3="-2.739879"
                                 z3="-0.488114">
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                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.801624"
                                 y3="1.097282"
                                 z3="-1.85721">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.804194"
                                 y3="-0.66181"
                                 z3="-2.088486">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.487312"
                                 y3="3.558694"
                                 z3="2.488608">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.297725"
                                 y3="4.686042"
                                 z3="1.344717">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.290263"
                                 y3="3.566789"
                                 z3="2.323522">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a38"
                                 x3="0.511845"
                                 y3="-3.891423"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.247531"
                                 y3="-4.853287"
                                 z3="0.641511">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.264526"
                                 y3="-3.90231"
                                 z3="1.763336">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.561095"
                                 y3="-0.904179"
                                 z3="-0.256609">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.562486"
                                 y3="0.86696"
                                 z3="-0.030449">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.137648"
                                 y3="0.16305"
                                 z3="-1.56931">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.627216"
                                 y3="-1.341293"
                                 z3="0.690832">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.113938"
                                 y3="0.391748"
                                 z3="0.679661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.633765"
                                 y3="-0.709335"
                                 z3="-0.645327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.927102"
                                 y3="0.997584"
                                 z3="-2.392872">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.67936"
                                 y3="0.672006"
                                 z3="-2.340123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.965409"
                                 y3="1.89411"
                                 z3="-1.225966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                        </bondArray>
                        <formula concise="C15H33N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H33N/c1-6-9-12-15(10-7-2,11-8-3)13-14-16(4)5/h6-14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,11,9,10,7,5,6,3,4,8,2,1/E:(2,3)(4,5)(7,8)(10,11)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s5;s6;s7;s9;s10;s11;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.135418 4.698863 2.522701 2.521726 7.667975 7.684375 5.950533 7.258218 1.787647 0.000000 6.878276 4.303150 4.713427 5.183136 2.826126 5.174196 4.670461 5.567299 2.198667 6.666683 5.672357 1.106613 7.616156 6.212529 7.653257 7.021868 5.815287 4.524361 6.196596 5.011465 2.561173 3.137068 5.243873 4.958644 3.730874 5.262481 5.900821 4.874236 3.103955 2.541317 7.117875 6.909679 5.466619 6.608079 1.785243 1.787713 0.000000 5.507183 4.307379 5.190309 4.748491 5.164220 2.822555 5.583514 4.709584 6.654426 2.198839 6.838642 7.604725 1.106698 7.597306 5.806417 6.867043 5.036342 6.197770 4.557318 5.843961 5.246507 4.930287 2.564256 3.115666 6.027129 4.867111 3.765868 5.397070 6.886056 7.115572 2.541610 3.103564 7.611266 6.731110 7.470142 8.636302 7.682295 0.000000 6.186661 4.848451 5.253108 5.233892 6.039337 3.528766 5.572022 5.571517 7.446069 2.205437 6.513338 8.590391 1.105653 7.246562 6.710929 7.418084 4.763536 6.285771 4.707823 6.249878 6.105728 6.085666 3.780739 3.780848 6.283071 4.780906 4.828231 6.443693 7.669848 7.678230 2.521771 2.522955 7.367799 6.137688 8.643679 9.565345 8.649516 1.787327 0.000000 6.597067 4.304547 4.724420 5.183514 5.178561 2.824201 4.656187 5.612796 6.667836 2.200455 5.747292 7.621573 1.106775 6.251224 7.177418 7.797371 4.568118 5.827076 4.988341 6.171655 4.958364 5.260107 3.120980 2.564662 5.157456 3.716073 4.867871 6.251347 7.123837 6.901185 3.104268 2.544049 6.673915 5.638022 7.698152 8.652730 7.490121 1.785422 1.788051 0.000000 9.179217 5.412364 4.275635 6.709257 5.839694 5.428848 2.842646 8.022158 6.427987 5.651655 2.197838 7.223768 6.219712 1.106562 10.370888 9.640028 4.440522 4.772323 6.740801 6.913748 5.187883 6.763457 6.417064 4.722883 3.160230 2.603481 8.022441 8.342317 7.250396 5.792280 6.549916 4.888121 3.108618 2.549748 8.002292 7.843333 6.699749 7.116216 6.681021 5.615111 0.000000 9.229515 5.401512 4.282810 6.711643 5.415841 5.801685 2.846608 8.006794 5.632362 6.419209 2.198402 6.188171 7.200567 1.106567 10.444973 9.508445 4.797120 4.446473 6.986259 6.698719 4.715014 6.408450 6.706014 5.119192 2.613812 3.156559 8.169206 8.107036 6.535745 4.871578 7.252677 5.805314 2.547693 3.108737 7.084570 6.647870 5.575136 7.964448 7.837187 6.666038 1.785521 0.000000 9.755592 6.159880 4.767437 7.265039 6.546022 6.562252 3.541475 8.703594 6.750308 6.814769 2.204768 7.546413 7.626470 1.105694 11.069251 9.960878 4.908787 4.878714 7.292988 7.205684 6.031551 7.590152 7.593453 6.027833 3.814291 3.808532 8.912326 8.980568 7.490996 5.883529 7.557275 5.967903 2.532328 2.528823 8.478631 7.940637 7.087787 8.543282 8.046418 7.168054 1.787337 1.787287 0.000000 2.121990 5.066050 6.396894 4.049054 5.552406 4.946115 7.662729 2.673730 6.262117 5.048504 8.930542 7.132962 5.585928 10.212869 1.104915 3.395728 6.381274 6.732948 4.127618 4.710877 6.430500 4.903420 4.267043 5.949919 7.929196 7.664383 2.311235 3.135283 5.695255 7.052901 4.257668 5.951946 9.136986 8.903650 6.661882 7.810978 7.859485 5.000624 6.008302 6.513194 10.241601 10.451156 11.101963 0.000000 2.181695 5.391680 6.722506 4.274407 5.497185 5.703975 8.038549 2.796161 5.793139 6.171110 9.283602 6.452470 6.938163 10.601607 1.121128 2.784803 6.906479 6.799872 4.672432 4.575240 6.481695 4.801176 5.044980 6.662186 8.133672 8.254558 2.988348 2.668374 5.034714 6.658783 5.473351 7.000063 9.296276 9.397111 5.891308 6.940415 7.334641 6.412465 7.500480 7.765184 10.794089 10.710561 11.476426 1.800126 0.000000 2.122699 5.973574 7.108360 4.626504 6.497715 6.206685 8.534723 3.405828 6.866214 6.243835 9.641282 7.785730 6.996002 11.044595 1.105120 2.670134 7.010809 7.211072 4.603928 4.948235 7.506044 5.987434 5.712824 7.274320 8.848243 8.707114 3.580470 3.800040 6.064575 7.563172 5.316035 6.974428 9.682928 9.547777 7.384010 8.261534 8.662648 6.561772 7.308757 7.973905 11.203301 11.323375 11.839804 1.788248 1.799499 0.000000 2.128898 4.218486 4.730747 2.716158 4.852306 5.263975 6.260916 2.751938 4.677548 5.520774 7.009036 5.920667 6.885949 8.519438 3.396681 1.102576 4.671308 4.375045 2.775848 2.210392 5.922396 4.961674 5.367587 6.247139 6.614976 6.816475 3.755378 3.138222 3.762440 4.941217 4.804236 5.771334 6.750750 6.939495 6.028325 6.162289 6.828715 6.966473 7.315632 7.671556 8.957109 8.813127 9.140262 4.227288 3.819653 3.646027 0.000000 2.117480 5.579868 6.328716 4.032896 6.145225 6.350884 7.860207 3.421348 6.073860 6.481923 8.701650 7.140384 7.640167 10.203065 2.637106 1.104786 6.216051 6.094423 4.005882 3.822502 7.240194 5.980655 6.206497 7.409216 8.203379 8.301343 4.203191 3.761102 5.100623 6.518648 5.596106 6.909703 8.505360 8.591454 7.015902 7.379831 8.109609 7.518933 7.980806 8.549417 10.568458 10.500858 10.856374 3.639063 3.063739 2.385650 1.783029 0.000000 2.176702 4.837403 5.717147 3.484235 4.976317 5.819942 7.157841 2.790182 4.662832 6.377071 8.106018 5.532444 7.601258 9.537671 2.803984 1.121745 5.923406 5.377343 3.950610 3.092809 6.083544 4.756997 5.611808 6.765398 7.273434 7.701119 3.760428 2.598021 3.621310 5.234733 5.719246 6.858510 7.833276 8.224561 5.354069 5.707680 6.558872 7.445736 8.170906 8.359822 9.976189 9.657385 10.256033 3.818368 2.684702 3.146185 1.800975 1.801280 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H33N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="3.576878"
                                 y3="0.22946"
                                 z3="0.772062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.240391"
                                 y3="0.029733"
                                 z3="-0.174825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.431369"
                                 y3="-0.026282"
                                 z3="0.841326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.068989"
                                 y3="-0.015497"
                                 z3="0.682166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.300677"
                                 y3="-1.177187"
                                 z3="-1.172253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.30993"
                                 y3="1.331232"
                                 z3="-1.042471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.862519"
                                 y3="0.021516"
                                 z3="0.259074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.39796"
                                 y3="-0.011434"
                                 z3="-0.101222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.240281"
                                 y3="-2.598206"
                                 z3="-0.565374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.226285"
                                 y3="2.683907"
                                 z3="-0.298413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.945852"
                                 y3="-0.098792"
                                 z3="1.356749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.335268"
                                 y3="-3.695013"
                                 z3="-1.649304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.318484"
                                 y3="3.881801"
                                 z3="-1.270248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.383047"
                                 y3="-0.042927"
                                 z3="0.795509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.795463"
                                 y3="0.486439"
                                 z3="-0.022908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.796777"
                                 y3="-0.842888"
                                 z3="1.763759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.318454"
                                 y3="0.809278"
                                 z3="1.563001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.330957"
                                 y3="-0.951664"
                                 z3="1.445716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.086159"
                                 y3="0.85305"
                                 z3="1.368868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.020218"
                                 y3="-0.915215"
                                 z3="1.326162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.230217"
                                 y3="-1.091318"
                                 z3="-1.772508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.53065"
                                 y3="-1.074342"
                                 z3="-1.90087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.501623"
                                 y3="1.299098"
                                 z3="-1.799452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.252805"
                                 y3="1.310037"
                                 z3="-1.627243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.007319"
                                 y3="-0.797289"
                                 z3="-0.474853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.020263"
                                 y3="0.969152"
                                 z3="-0.294675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.381637"
                                 y3="0.804196"
                                 z3="-0.848658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.51071"
                                 y3="-0.972712"
                                 z3="-0.670026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.703495"
                                 y3="-2.728074"
                                 z3="0.000837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.063725"
                                 y3="-2.737082"
                                 z3="0.162833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.723517"
                                 y3="2.748805"
                                 z3="0.267319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.04182"
                                 y3="2.758737"
                                 z3="0.447596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.799126"
                                 y3="-1.049692"
                                 z3="1.909197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.804905"
                                 y3="0.714423"
                                 z3="2.098305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.492934"
                                 y3="-3.606433"
                                 z3="-2.378104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.289608"
                                 y3="-4.707538"
                                 z3="-1.207258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.284567"
                                 y3="-3.613882"
                                 z3="-2.212191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.503727"
                                 y3="3.854652"
                                 z3="-2.010526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.257005"
                                 y3="4.845966"
                                 z3="-0.732591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.2726"
                                 y3="3.866521"
                                 z3="-1.830944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.562875"
                                 y3="0.909608"
                                 z3="0.261824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.561032"
                                 y3="-0.866436"
                                 z3="0.078121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.136989"
                                 y3="-0.126967"
                                 z3="1.599913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.62428"
                                 y3="1.342873"
                                 z3="-0.699705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.114244"
                                 y3="-0.388495"
                                 z3="-0.647244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.63246"
                                 y3="0.744951"
                                 z3="0.650811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.929583"
                                 y3="-0.924684"
                                 z3="2.439745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.681211"
                                 y3="-0.597202"
                                 z3="2.378548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.969169"
                                 y3="-1.84695"
                                 z3="1.294234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                        </bondArray>
                        <formula concise="C15H33N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H33N/c1-6-9-12-15(10-7-2,11-8-3)13-14-16(4)5/h6-14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,15,16,11,9,10,7,5,6,3,4,8,2,1/E:(2,3)(4,5)(7,8)(10,11)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s4;s5;s6;s7;s9;s10;s11;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5248123 0.2627381 0.2109726</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= 13203 NPrTT= 63981 LenC2= 12042 LenP2D= 37723.</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= 226 RedAO= T EigKep= 1.57D-03 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 217 217 219 219 219 MxSgAt= 49 MxSgA2= 49.</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">-644.734038574075</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.883256812880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149218238805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.200722888381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.317466075501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.200095156467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000627731914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.202630159006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002535002539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.202727923035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097764029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.202734736020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006812985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203053934721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319198700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203054793683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000858962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203054788304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203054906316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203054908022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203054908135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.203054908133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-645.203054908</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.414833855909e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.918870453854e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.420321174063e+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=335023130.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174976 IEndB=      174976 NGot=   402653184 MDV=    73478483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478483 LenY=    73426966</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=  25651 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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 402652464 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=334862139.</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= 25651 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.44D+02 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.40D+01 5.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 4.03D-02 2.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">146 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.86D-06 1.33D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 9.91D-11 5.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.90D-15 3.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 635 with 150 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 171.04 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">192.780 0.785 171.831 -0.244 -1.179 148.505</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">265.344 1.247 258.394 0.906 -1.315 253.278</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">PT3926.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-24T04:48:27.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-13.98143 -9.90760 -9.90350 -9.90232 -9.90106 -9.88508 -9.88449 -9.88197 -9.88115 -9.87904 -9.87858 -9.87849 -9.87769 -9.87728 -9.87679 -9.87590 -0.82652 -0.74733 -0.70437 -0.69533 -0.67725 -0.65270 -0.62866 -0.62462 -0.59559 -0.58541 -0.55512 -0.53598 -0.51609 -0.50577 -0.50154 -0.45816 -0.42432 -0.41992 -0.41797 -0.40045 -0.39532 -0.39195 -0.38806 -0.37227 -0.36929 -0.35598 -0.35502 -0.35084 -0.33963 -0.33727 -0.33323 -0.32123 -0.31765 -0.31569 -0.31064 -0.30782 -0.30161 -0.29968 -0.29647 -0.28926 -0.28346 -0.28165 -0.27719 -0.27498 -0.26270 -0.25087 -0.24750 -0.24674 -0.15282</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">0.06367 0.07826 0.08780 0.09000 0.09164 0.10177 0.10413 0.11030 0.11399 0.11543 0.11716 0.13385 0.13598 0.13850 0.13986 0.14469 0.14750 0.14944 0.15418 0.16125 0.16399 0.16478 0.17042 0.17587 0.17984 0.18146 0.18429 0.18510 0.18675 0.19167 0.19397 0.19729 0.20033 0.20350 0.20496 0.21303 0.21810 0.22340 0.22782 0.23465 0.24012 0.24484 0.25060 0.25336 0.25557 0.26085 0.26090 0.26885 0.27430 0.28161 0.28615 0.29145 0.29566 0.30571 0.31115 0.31406 0.32406 0.32847 0.33128 0.33241 0.34228 0.34722 0.35480 0.36669 0.37382 0.38064 0.38424 0.39780 0.40068 0.41215 0.41850 0.43095 0.43153 0.44130 0.44718 0.46125 0.48357 0.48663 0.49894 0.50028 0.50555 0.51328 0.53640 0.56155 0.57054 0.58864 0.61281 0.64987 0.66884 0.67356 0.69363 0.71775 0.74163 0.74755 0.76645 0.82062 0.85499 0.86799 0.89218 0.89822 0.91680 0.93976 0.95435 0.95737 0.96777 0.97550 1.00529 1.01263 1.02006 1.02900 1.03469 1.04287 1.05557 1.05757 1.06138 1.08091 1.08724 1.09142 1.09561 1.10133 1.12085 1.12743 1.13505 1.13633 1.14557 1.16624 1.17733 1.18506 1.19191 1.21261 1.22218 1.22582 1.24512 1.25971 1.26400 1.28441 1.30322 1.32227 1.33275 1.37298 1.43273 1.47115 1.51320 1.54197 1.60024 22.48012 22.53661 22.55308 22.58138 22.59712 22.60373 22.63531 22.63756 22.66761 22.67169 22.68855 22.69260 22.70039 22.73123 22.74284 31.54693</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">N 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 H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.072222 0.527785 -0.487685 -0.511097 -0.457517 -0.457078 -0.399330 -0.413195 -0.400148 -0.401912 -0.349420 -0.699989 -0.700512 -0.702535 -0.618310 -0.629817 0.193237 0.187352 0.215384 0.208053 0.187951 0.192760 0.179787 0.192323 0.200526 0.201515 0.226787 0.189061 0.207965 0.208494 0.218328 0.207851 0.193104 0.194251 0.208766 0.215469 0.208881 0.208074 0.216493 0.207607 0.210032 0.209735 0.215660 0.224393 0.183474 0.220497 0.239735 0.217327 0.182110</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.072222 0.527785 -0.107096 -0.087660 -0.076806 -0.084969 0.002712 0.002652 0.016311 0.024267 0.037934 -0.066873 -0.068338 -0.067108 0.010054 0.009357</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">6.13136185e-02 -2.62561095e-01 -1.17940800e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92780099e+02 7.84558813e-01 1.71830752e+02 -2.44242497e-01 -1.17876713e+00 1.48505460e+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">-13.1995 -0.0006 -0.0004 -0.0004 4.7765 7.9058 30.6335 36.7829 43.6432</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">30.4811 36.5220 43.3411 59.4226 62.7014 66.5166 74.5161 84.7480 101.7291 112.0032 125.6010 157.9322 210.1221 214.8765 226.2973 230.2066 234.8634 237.0908 246.1571 250.5271 260.7072 297.0146 313.4408 319.3894 328.5428 340.9231 390.4040 404.0111 442.0031 499.9466 551.3310 560.0935 724.3918 729.7193 742.4242 767.3746 775.3440 787.9885 822.7012 853.6722 855.1701 866.9193 895.6148 917.6588 925.8132 955.1914 973.0608 1017.5128 1031.2642 1034.8779 1040.9510 1043.6777 1052.5321 1065.7137 1079.8577 1081.8615 1091.2431 1098.1868 1101.8073 1116.3775 1130.1931 1153.9368 1172.7069 1180.1049 1198.3318 1220.5718 1235.0804 1238.0454 1253.4481 1260.5315 1271.1094 1279.9431 1286.5067 1293.0855 1296.8654 1298.5444 1304.6341 1319.4860 1326.5089 1338.1727 1354.0028 1355.9601 1359.2488 1380.0335 1388.4270 1388.5823 1389.3766 1417.3775 1441.1897 1459.9862 1461.3295 1463.5735 1465.9247 1468.3932 1472.2876 1473.9117 1474.9948 1476.6339 1477.1222 1477.3568 1477.7692 1478.7585 1479.8571 1483.8816 1487.0888 1488.5245 1490.8484 1492.8494 2824.4104 2835.1969 2854.0822 2955.3854 2956.8719 2959.5601 2962.8536 2969.0320 2969.1553 2970.1595 2971.1916 2973.3959 2979.2861 2983.5565 2991.3939 2996.1550 3000.3714 3005.5275 3012.6314 3014.7430 3025.6920 3029.5420 3031.7235 3035.5094 3039.2020 3066.3993 3067.3910 3067.8338 3068.7992 3069.5529 3069.8683 3074.0310 3087.6997</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">3.2378 2.7671 2.7288 3.3417 1.8738 2.3374 1.6660 1.6760 2.3872 3.0090 2.4059 2.6763 1.6064 2.0651 1.1831 1.4349 1.1311 2.1208 1.3953 1.5534 1.6303 2.4648 3.5771 2.2575 2.0342 2.3876 2.7200 2.8274 2.2075 2.8834 2.3973 2.3894 1.0943 1.0981 1.1813 1.5498 1.9947 1.4644 2.9640 1.6828 1.3902 1.6369 1.7989 1.4243 1.7412 1.9764 1.6347 2.2490 1.5613 2.6096 2.0597 1.7202 2.6808 2.3728 1.8592 2.0115 1.5372 1.9386 1.6987 2.4350 1.3830 1.9834 2.2122 2.6014 2.1971 1.5081 1.3161 1.3649 1.4252 2.3157 1.3385 1.2332 1.1030 1.1527 1.3046 1.2015 1.2531 1.2777 1.3685 1.4744 1.5378 1.5460 1.4849 1.3764 1.2137 1.2181 1.2126 1.1443 1.1696 1.0647 1.0529 1.0701 1.0713 1.0686 1.0627 1.0612 1.0616 1.0443 1.0508 1.0427 1.0486 1.0608 1.0672 1.0657 1.0805 1.0770 1.0779 1.0875 1.0693 1.0578 1.0584 1.0594 1.0588 1.0586 1.0583 1.0519 1.0364 1.0428 1.0374 1.0601 1.0602 1.0602 1.0976 1.0965 1.0966 1.1010 1.0851 1.0715 1.1018 1.0718 1.1016 1.1027 1.1001 1.1008 1.1008 1.1009 1.0993 1.0993 1.0992 1.1009 1.1001</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="141">0.0018 0.0022 0.0030 0.0070 0.0043 0.0061 0.0055 0.0071 0.0146 0.0222 0.0224 0.0393 0.0418 0.0562 0.0357 0.0448 0.0368 0.0702 0.0498 0.0574 0.0653 0.1281 0.2071 0.1357 0.1294 0.1635 0.2443 0.2719 0.2541 0.4246 0.4293 0.4416 0.3383 0.3445 0.3836 0.5377 0.7065 0.5357 1.1820 0.7225 0.5990 0.7248 0.8502 0.7067 0.8793 1.0625 0.9119 1.3719 0.9783 1.6467 1.3150 1.1040 1.7498 1.5878 1.2773 1.3871 1.0785 1.3775 1.2150 1.7880 1.0409 1.5560 1.7925 2.1345 1.8589 1.3238 1.1828 1.2326 1.3193 2.1679 1.2742 1.1904 1.0756 1.1356 1.2927 1.1937 1.2566 1.3106 1.4188 1.5555 1.6610 1.6747 1.6164 1.5444 1.3785 1.3838 1.3792 1.3544 1.4313 1.3372 1.3247 1.3505 1.3564 1.3576 1.3572 1.3583 1.3608 1.3416 1.3508 1.3409 1.3492 1.3667 1.3771 1.3826 1.4078 1.4060 1.4115 1.4280 5.0258 5.0097 5.0795 5.4516 5.4541 5.4633 5.4739 5.4633 5.3833 5.4201 5.3956 5.5222 5.5446 5.5602 5.7867 5.7997 5.8163 5.8595 5.8026 5.7376 5.9428 5.7959 5.9654 5.9866 5.9868 6.0983 6.1026 6.1048 6.0996 6.1025 6.1035 6.1296 6.1795</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="141">0.0319 0.2333 0.2888 0.0420 0.0067 0.0093 0.0023 0.0107 0.4494 0.2490 0.1965 0.5172 0.0007 0.5284 0.0623 0.1775 0.1083 0.1060 0.0275 0.3472 1.0904 0.0482 0.3037 0.6056 0.0182 8.4484 0.4026 0.7043 1.7548 1.5152 1.8100 2.4974 2.8106 5.5563 20.1041 3.2333 0.7031 0.6357 15.2625 1.6429 0.1813 6.5220 6.0699 8.6393 1.0392 0.2814 2.4341 30.4923 15.0426 3.5499 1.6509 0.6681 0.7709 13.5085 6.1635 8.5940 2.3152 5.8218 4.0018 5.9190 5.6664 5.2461 4.5985 6.1486 6.5704 3.1995 0.2755 1.0364 4.1416 4.5032 3.0207 0.6987 0.4079 0.7766 0.2606 0.2836 4.5635 10.2550 4.3954 5.8302 1.7104 0.6342 0.3612 6.0452 9.0374 10.3734 13.3663 3.4245 2.7016 10.2907 15.3880 0.1143 5.4999 5.1113 2.8216 4.2783 3.4213 6.7111 20.9348 0.4403 19.0308 4.2586 3.5972 6.6352 4.3252 7.0568 63.5827 0.8099 65.7231 70.9149 227.4019 1.4491 11.7921 3.1530 2.6013 3.3705 55.0129 72.6646 52.3334 43.7288 4.6578 103.3989 2.5866 2.4175 35.2127 2.4771 24.6280 46.0684 13.3825 45.5855 52.0774 33.2072 93.0781 33.0251 163.6779 66.6733 55.8598 28.4551 74.3192 38.3521 42.4173</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="49">7 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 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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</module>
