<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000004260</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.7437"
                        y3="-0.3844"
                        z3="0.7567"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.4242"
                        y3="0.6438"
                        z3="-0.8709"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.1283"
                        y3="0.3788"
                        z3="1.3458"/>
                  <atom elementType="N" id="a4" x3="5.1249" y3="0.9429" z3="0.1310"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1209"
                        y3="-2.5937"
                        z3="-0.0481"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3676"
                        y3="-1.1827"
                        z3="-0.0508"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4822"
                        y3="-0.1424"
                        z3="0.3578"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6734"
                        y3="-0.9138"
                        z3="-0.4613"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.1257"
                        y3="-3.2159"
                        z3="-1.4565"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6767"
                        y3="-3.4893"
                        z3="0.9177"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3127"
                        y3="1.4420"
                        z3="-0.0651"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.0070"
                        y3="1.1731"
                        z3="0.3453"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.1459"
                        y3="0.3985"
                        z3="-0.4684"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7280"
                        y3="0.6189"
                        z3="0.5434"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0809"
                        y3="-0.0528"
                        z3="0.3710"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.8018"
                        y3="2.8528"
                        z3="-0.0664"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.8114"
                        y3="1.7359"
                        z3="-1.0570"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.4267"
                        y3="0.2933"
                        z3="-0.0169"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.3684"
                        y3="0.6069"
                        z3="0.1676"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.7383"
                        y3="0.8879"
                        z3="-0.3750"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1609"
                        y3="-2.6296"
                        z3="0.2990"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.3355"
                        y3="-1.7153"
                        z3="-0.7790"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8855"
                        y3="-3.3168"
                        z3="-1.8650"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5755"
                        y3="-4.2146"
                        z3="-1.4331"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.7090"
                        y3="-2.6011"
                        z3="-2.1510"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.6706"
                        y3="-3.0711"
                        z3="1.9304"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.2353"
                        y3="-4.4908"
                        z3="0.9652"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.7210"
                        y3="-3.6011"
                        z3="0.6070"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6095"
                        y3="2.0023"
                        z3="0.6831"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.4705"
                        y3="1.1777"
                        z3="-0.3617"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.7424"
                        y3="1.2978"
                        z3="1.4044"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.3041"
                        y3="-0.6234"
                        z3="1.2818"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.0263"
                        y3="-0.7894"
                        z3="-0.4423"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.9786"
                        y3="3.5680"
                        z3="0.0374"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.3094"
                        y3="3.0876"
                        z3="-1.0080"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4953"
                        y3="3.0139"
                        z3="0.7650"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.6735"
                        y3="2.3521"
                        z3="-1.3418"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.5516"
                        y3="1.1152"
                        z3="-1.9224"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.0090"
                        y3="2.4558"
                        z3="-0.8683"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.6743"
                        y3="-0.2823"
                        z3="0.8821"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.4563"
                        y3="-0.3832"
                        z3="-0.8789"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.2195"
                        y3="1.0402"
                        z3="-0.1366"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.7581"
                        y3="1.8816"
                        z3="-0.8292"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.4646"
                        y3="0.8626"
                        z3="0.4424"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.0089"
                        y3="0.1234"
                        z3="-1.1074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
               </bondArray>
               <formula concise="C 16 H 25 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,20,17,18,15,14,12,8,5,11,19,6,13,7,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOO1NCC3C3C3CCC3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s5;s5;;s7s11;s2s8s11;s1;s4s14;s11;s4;s4;s2s3;s19;s5;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/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-4787.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=000004260.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000004260</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">7 14 13 19 19 15 17 18 6 9 10 21 7 8 12 13 22 23 24 25 26 27 28 12 13 16 29 15 30 31 32 33 34 35 36 37 38 39 40 41 42 20 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.345 1.4216 1.3624 1.4041 1.2239 1.4625 1.4624 1.4624 1.4932 1.5397 1.5398 1.097 1.404 1.395 1.4036 1.3948 1.0871 1.0953 1.0956 1.0957 1.0957 1.0955 1.0953 1.3948 1.3949 1.4932 1.0871 1.5203 1.0944 1.0966 1.0977 1.0986 1.0954 1.0952 1.0946 1.0973 1.0962 1.0944 1.0958 1.0962 1.0958 1.5 1.0928 1.0938 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">7 13 15 15 17 6 6 6 9 9 10 5 5 7 1 1 6 6 6 13 5 5 5 23 23 24 5 5 5 26 26 27 12 12 13 7 7 11 2 2 8 1 1 1 15 15 30 4 4 4 14 14 32 11 11 11 34 34 35 4 4 4 37 37 38 4 4 4 40 40 41 2 2 3 19 19 19 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">14 19 17 18 18 9 10 21 10 21 21 7 8 8 6 12 12 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 16 16 11 29 29 8 11 11 15 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 3 20 20 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">118.5493 114.0612 110.4549 110.4646 110.4606 112.4097 112.4138 109.978 109.8953 105.8576 105.8776 120.1072 119.2705 120.6223 121.3771 119.8792 118.7438 119.998 120.9316 119.0704 112.0559 110.4942 110.7751 107.6404 107.8657 107.8463 110.7836 110.5004 112.0445 107.8556 107.8463 107.6475 119.9996 119.2765 120.7239 120.6352 120.9629 118.3755 119.2579 120.7409 120.0011 108.7447 108.7553 109.1612 109.9492 110.5423 109.6535 110.6743 110.1761 111.7437 108.4527 109.6304 106.0109 111.7552 110.8017 110.2385 106.846 107.9422 109.1376 110.3009 112.6497 111.9513 107.414 104.5599 109.5615 110.5789 112.1922 110.6299 108.3527 106.5095 108.3743 125.8044 109.9792 124.2163 109.7095 109.3768 109.7271 108.6404 110.6785 108.6793</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">14 14 7 7 7 19 19 13 13 17 17 17 18 18 18 15 15 15 18 18 18 15 15 15 17 17 17 9 9 10 10 21 21 6 6 6 10 10 10 21 21 21 6 6 6 9 9 9 21 21 21 5 5 8 8 5 5 7 7 1 1 6 6 6 6 22 22 13 13 16 16 12 12 16 16 12 12 12 13 13 13 1 1 1 30 30 30 31 31 31 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">7 7 14 14 14 13 13 19 19 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 12 15 30 31 8 11 3 20 14 32 33 14 32 33 37 38 39 37 38 39 40 41 42 40 41 42 7 8 7 8 7 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 12 1 12 13 22 13 22 11 29 11 29 2 11 2 11 7 29 7 29 2 8 2 8 34 35 36 34 35 36 4 32 33 4 32 33 4 32 33 43 44 45 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">150.0016 -30.0062 -150.9162 -31.1982 88.4064 90.0038 -89.9337 -0.1135 -179.9983 -58.2237 -178.1632 64.2615 179.2688 59.3292 -58.2461 -169.6709 -49.6627 74.3471 -47.1609 72.8473 -163.1429 -58.8401 62.2507 -176.595 178.6556 -60.2536 60.9008 -117.7588 62.3093 117.612 -62.3199 -0.0872 179.9809 -65.2423 174.7246 55.2708 60.7626 -59.2705 -178.7243 174.67 54.6368 -64.8169 -55.263 -174.7378 65.2235 178.7344 59.2596 -60.7791 64.8399 -54.6349 -174.6736 0.0569 -179.9354 179.9879 -0.0044 179.9306 -0.0916 -0.001 179.9769 -179.9851 -1.8856 0.0074 178.1068 -179.9345 0.0035 0.0872 -179.9748 -0.005 -178.1527 179.9965 1.8488 179.9365 -0.0005 -0.065 179.998 13.8077 132.8454 -106.2346 -166.1908 -47.153 73.7669 179.2651 -59.768 55.5556 60.293 -178.7401 -63.4166 -60.9125 60.0543 175.3779 -60.5968 -179.6681 61.2025 119.5162 0.4449 -118.6845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">231</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14535 NPrTT= 72885 LenC2= 12450 LenP2D= 38637.</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= 250 RedAO= T EigKep= 2.63D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 231</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="129">0.00141 0.00240 0.00244 0.00362 0.00377 0.00772 0.00789 0.00869 0.00882 0.00900 0.01560 0.01649 0.01688 0.01941 0.02085 0.02122 0.02133 0.02148 0.02163 0.02213 0.02315 0.02422 0.02872 0.03822 0.04325 0.04504 0.04788 0.05371 0.05434 0.05487 0.05506 0.05606 0.05731 0.05811 0.05834 0.07049 0.07083 0.07203 0.07357 0.07406 0.07464 0.07496 0.07576 0.09091 0.11088 0.13114 0.13868 0.15690 0.15895 0.15987 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16016 0.16038 0.16061 0.16082 0.16168 0.16253 0.16552 0.16695 0.16734 0.17783 0.18227 0.18491 0.21724 0.22417 0.22835 0.23524 0.24069 0.24979 0.25025 0.25036 0.25181 0.25412 0.26015 0.28536 0.28553 0.29084 0.30426 0.31796 0.32529 0.33111 0.33622 0.33872 0.33944 0.33974 0.34025 0.34083 0.34128 0.34147 0.34164 0.34168 0.34178 0.34180 0.34185 0.34209 0.34215 0.34219 0.34251 0.34287 0.34335 0.34401 0.34459 0.34496 0.34529 0.34676 0.35161 0.35326 0.36355 0.36680 0.37259 0.41019 0.42318 0.43015 0.45189 0.45478 0.46260 0.47007 0.47780 0.50799 0.55038 0.93404</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.42845994D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00220532 0.00000246 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000159 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="221">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="221">2.66197 2.78163 2.72646 2.67481 2.35426 2.79949 2.79244 2.79112 2.89201 2.93083 2.93545 2.08675 2.69491 2.66682 2.67622 2.65793 2.06931 2.09050 2.09010 2.08805 2.08760 2.09058 2.09065 2.67645 2.66926 2.86322 2.06757 2.90163 2.09591 2.09244 2.08750 2.11167 2.08445 2.08891 2.08965 2.08737 2.11621 2.08562 2.08648 2.11553 2.08825 2.85956 2.08592 2.07736 2.08558 2.06164 2.08703 1.97372 1.97500 1.95214 1.95442 1.93353 1.87319 1.93482 1.88429 1.88030 2.12073 2.11848 2.04379 2.02225 2.14755 2.11339 2.11766 2.09794 2.06758 1.94676 1.92473 1.94104 1.87725 1.88239 1.88934 1.93898 1.92871 1.93832 1.89020 1.88163 1.88406 2.03779 2.11385 2.13154 2.12090 2.10216 2.06011 2.03789 2.10988 2.13274 1.85561 1.91461 1.92974 1.94494 1.92036 1.89864 1.93069 1.90195 1.96773 1.88957 1.90391 1.86744 1.93803 1.94377 1.92976 1.88846 1.88871 1.87282 1.91276 1.97148 1.92836 1.88697 1.87869 1.88278 1.91719 1.98199 1.91017 1.88753 1.88294 1.88123 2.16065 1.90711 2.21543 1.92181 1.91545 1.92069 1.91725 1.87063 1.91759 3.13544 -0.00302 3.12079 -1.05721 1.03675 1.96285 -1.25559 0.01565 -3.12627 -1.40942 2.79836 0.72773 2.63123 0.55582 -1.51481 3.02469 -1.15344 0.95735 -1.00419 1.10087 -3.07153 -0.98298 1.13307 -3.04723 3.04657 -1.12057 0.98232 -2.18771 0.97487 1.92565 -1.19496 -0.12277 3.03981 -1.10930 3.08914 0.99294 1.05982 -1.02493 -3.12113 3.11556 1.03082 -1.06539 -1.00047 -3.09905 1.09371 3.10175 1.00318 -1.08725 1.04358 -1.05500 3.13776 0.01261 -3.13205 3.13407 -0.01059 3.12147 -0.02153 -0.00002 3.14017 -3.13380 0.00315 0.01108 -3.13515 3.07438 0.01072 -0.06583 -3.12949 -0.00054 -3.13761 3.13825 0.00119 -3.07074 -0.01024 0.07369 3.13418 0.25497 2.36082 -1.84180 -2.88957 -0.78372 1.29684 3.07103 -1.12927 0.89704 0.98551 3.06840 -1.18848 -1.12201 0.96088 2.98718 -1.03697 3.13364 1.02135 2.10428 -0.00830 -2.12058</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="221">-0.00023 -0.00016 -0.00012 -0.00008 0.00004 -0.00004 -0.00008 -0.00010 0.00003 -0.00007 0.00007 0.00001 0.00009 -0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00004 0.00002 0.00005 0.00005 -0.00001 -0.00006 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00005 0.00020 0.00009 0.00028 0.00007 0.00023 -0.00022 -0.00017 -0.00003 0.00014 0.00006 -0.00011 0.00020 -0.00009 0.00009 -0.00010 0.00001 0.00006 -0.00002 -0.00004 0.00003 -0.00008 0.00005 -0.00007 0.00002 0.00004 -0.00001 0.00003 -0.00017 0.00004 0.00003 0.00008 -0.00010 0.00005 0.00006 0.00009 -0.00019 0.00010 -0.00007 0.00003 0.00003 0.00013 -0.00006 0.00011 0.00001 0.00005 -0.00023 -0.00015 0.00005 0.00000 -0.00004 0.00011 0.00002 -0.00003 -0.00005 -0.00005 0.00011 0.00010 -0.00007 0.00003 0.00002 -0.00008 0.00003 0.00014 -0.00014 -0.00006 0.00009 0.00001 -0.00007 0.00008 -0.00005 -0.00001 -0.00008 0.00009 -0.00011 0.00008 -0.00002 0.00001 -0.00010 0.00014 -0.00097 -0.00121 0.00081 0.00087 0.00061 0.00063 0.00052 -0.00010 -0.00015 -0.00192 -0.00182 -0.00188 -0.00234 -0.00225 -0.00230 -0.00173 -0.00166 -0.00188 -0.00120 -0.00112 -0.00134 0.00059 0.00051 0.00052 0.00016 0.00008 0.00009 -0.00282 -0.00256 -0.00278 -0.00252 -0.00263 -0.00236 -0.00031 -0.00019 -0.00023 -0.00045 -0.00033 -0.00037 -0.00032 -0.00020 -0.00024 0.00003 -0.00004 -0.00005 -0.00008 -0.00015 -0.00016 -0.00026 -0.00033 -0.00034 0.00001 0.00024 -0.00024 -0.00001 -0.00022 -0.00029 0.00003 -0.00003 0.00027 0.00016 0.00002 -0.00009 -0.00018 -0.00007 -0.00011 0.00000 -0.00005 0.00006 -0.00001 0.00011 0.00020 0.00008 0.00015 0.00003 -0.00046 -0.00038 -0.00053 -0.00041 -0.00033 -0.00048 -0.00058 -0.00062 -0.00056 -0.00059 -0.00063 -0.00057 -0.00034 -0.00038 -0.00032 -0.00137 -0.00136 -0.00157 -0.00142 -0.00141 -0.00162</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="221">2.66175 2.78147 2.72634 2.67474 2.35430 2.79945 2.79236 2.79102 2.89205 2.93076 2.93552 2.08676 2.69500 2.66680 2.67616 2.65791 2.06931 2.09050 2.09009 2.08803 2.08758 2.09059 2.09066 2.67644 2.66931 2.86320 2.06762 2.90165 2.09596 2.09248 2.08749 2.11161 2.08443 2.08893 2.08964 2.08738 2.11621 2.08561 2.08648 2.11559 2.08826 2.85953 2.08595 2.07733 2.08558 2.06169 2.08723 1.97381 1.97528 1.95221 1.95464 1.93331 1.87302 1.93478 1.88443 1.88036 2.12062 2.11868 2.04370 2.02234 2.14745 2.11340 2.11772 2.09792 2.06754 1.94679 1.92465 1.94109 1.87718 1.88241 1.88939 1.93898 1.92873 1.93815 1.89024 1.88166 1.88414 2.03769 2.11390 2.13160 2.12099 2.10197 2.06021 2.03782 2.10990 2.13277 1.85574 1.91455 1.92985 1.94495 1.92041 1.89841 1.93054 1.90200 1.96773 1.88954 1.90403 1.86745 1.93800 1.94371 1.92971 1.88857 1.88881 1.87275 1.91279 1.97150 1.92828 1.88700 1.87883 1.88264 1.91713 1.98208 1.91018 1.88746 1.88302 1.88118 2.16063 1.90704 2.21552 1.92170 1.91554 1.92067 1.91726 1.87053 1.91773 3.13448 -0.00423 3.12160 -1.05635 1.03736 1.96348 -1.25507 0.01555 -3.12642 -1.41133 2.79654 0.72585 2.62889 0.55358 -1.51711 3.02295 -1.15510 0.95547 -1.00539 1.09974 -3.07288 -0.98239 1.13358 -3.04671 3.04673 -1.12049 0.98241 -2.19053 0.97232 1.92286 -1.19747 -0.12541 3.03744 -1.10960 3.08895 0.99271 1.05937 -1.02526 -3.12151 3.11524 1.03061 -1.06563 -1.00045 -3.09909 1.09366 3.10167 1.00303 -1.08741 1.04332 -1.05533 3.13742 0.01262 -3.13180 3.13383 -0.01059 3.12125 -0.02182 0.00001 3.14013 -3.13353 0.00331 0.01110 -3.13524 3.07420 0.01066 -0.06594 -3.12949 -0.00059 -3.13755 3.13825 0.00130 -3.07054 -0.01016 0.07384 3.13421 0.25451 2.36044 -1.84233 -2.88998 -0.78405 1.29636 3.07045 -1.12989 0.89648 0.98493 3.06777 -1.18905 -1.12235 0.96049 2.98686 -1.03834 3.13228 1.01978 2.10285 -0.00971 -2.12221</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000097 0.000017 0.009133 0.002205</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">-3.135171e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">7 14 13 19 19 15 17 18 6 9 10 21 7 8 12 13 22 23 24 25 26 27 28 12 13 16 29 15 30 31 32 33 34 35 36 37 38 39 40 41 42 20 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4087 1.472 1.4428 1.4155 1.2458 1.4814 1.4777 1.477 1.5304 1.5509 1.5534 1.1043 1.4261 1.4112 1.4162 1.4065 1.095 1.1062 1.106 1.1049 1.1047 1.1063 1.1063 1.4163 1.4125 1.5151 1.0941 1.5355 1.1091 1.1073 1.1047 1.1174 1.103 1.1054 1.1058 1.1046 1.1198 1.1037 1.1041 1.1195 1.1051 1.5132 1.1038 1.0993 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">7 13 15 15 17 6 6 6 9 9 10 5 5 7 1 1 6 6 6 13 5 5 5 23 23 24 5 5 5 26 26 27 12 12 13 7 7 11 2 2 8 1 1 1 15 15 30 4 4 4 14 14 32 11 11 11 34 34 35 4 4 4 37 37 38 4 4 4 40 40 41 2 2 3 19 19 19 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">14 19 17 18 18 9 10 21 10 21 21 7 8 8 6 12 12 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 16 16 11 29 29 8 11 11 15 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 3 20 20 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">118.123 119.5781 113.0857 113.1591 111.8493 111.9797 110.7832 107.3256 110.8568 107.962 107.7335 121.5089 121.3801 117.1006 115.8664 123.0453 121.0881 121.3331 120.2033 118.4635 111.5414 110.279 111.2132 107.5586 107.8531 108.2514 111.0955 110.5068 111.0578 108.3004 107.8095 107.9486 116.7569 121.1146 122.1282 121.5188 120.4449 118.0358 116.7627 120.8871 122.1969 106.3186 109.6991 110.5658 111.437 110.0285 108.7838 110.6203 108.9736 112.7425 108.2646 109.0862 106.9963 111.0412 111.3696 110.567 108.2006 108.215 107.3046 109.5931 112.9574 110.4871 108.1153 107.641 107.8753 109.8467 113.5596 109.4447 108.1476 107.8844 107.7863 123.7959 109.2696 126.9346 110.1116 109.7475 110.0473 109.8503 107.179 109.87</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">14 14 7 7 7 19 19 13 13 17 17 17 18 18 18 15 15 15 18 18 18 15 15 15 17 17 17 9 9 10 10 21 21 6 6 6 10 10 10 21 21 21 6 6 6 9 9 9 21 21 21 5 5 8 8 5 5 7 7 1 1 6 6 6 6 22 22 13 13 16 16 12 12 16 16 12 12 12 13 13 13 1 1 1 30 30 30 31 31 31 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">7 7 14 14 14 13 13 19 19 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">6 12 15 30 31 8 11 3 20 14 32 33 14 32 33 37 38 39 37 38 39 40 41 42 40 41 42 7 8 7 8 7 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 12 1 12 13 22 13 22 11 29 11 29 2 11 2 11 7 29 7 29 2 8 2 8 34 35 36 34 35 36 4 32 33 4 32 33 4 32 33 43 44 45 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">179.6475 -0.1731 178.8079 -60.5739 59.4015 112.4633 -71.9398 0.8969 -179.1222 -80.7536 160.3343 41.6958 150.7584 31.8463 -86.7922 173.3017 -66.0872 54.8519 -57.536 63.0751 -175.9858 -56.3208 64.9199 -174.5932 174.5554 -64.2039 56.283 -125.3464 55.8562 110.3315 -68.466 -7.0344 174.1682 -63.558 176.9947 56.891 60.7231 -58.7242 -178.8278 178.5087 59.0614 -61.0423 -57.323 -177.5624 62.6648 177.7173 57.4779 -62.2949 59.7926 -60.4468 179.7803 0.7224 -179.4532 179.5691 -0.6065 178.8472 -1.2334 -0.0011 179.9183 -179.5536 0.1807 0.6349 -179.6308 176.149 0.6145 -3.7718 -179.3063 -0.0311 -179.7716 179.8086 0.0681 -175.9402 -0.5866 4.2219 179.5755 14.6086 135.265 -105.5277 -165.5604 -44.904 74.3033 175.957 -64.7022 51.3964 56.4658 175.8066 -68.0948 -64.2865 55.0542 171.1529 -59.414 179.5444 58.5193 120.5662 -0.4754</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.7437"
                                 y3="-0.3844"
                                 z3="0.7567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.4242"
                                 y3="0.6438"
                                 z3="-0.8709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.1283"
                                 y3="0.3788"
                                 z3="1.3458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="5.1249" y3="0.9429" z3="0.1310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.1209"
                                 y3="-2.5937"
                                 z3="-0.0481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.3676"
                                 y3="-1.1827"
                                 z3="-0.0508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.4822"
                                 y3="-0.1424"
                                 z3="0.3578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6734"
                                 y3="-0.9138"
                                 z3="-0.4613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.1257"
                                 y3="-3.2159"
                                 z3="-1.4565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.6767"
                                 y3="-3.4893"
                                 z3="0.9177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.3127"
                                 y3="1.4420"
                                 z3="-0.0651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.0070"
                                 y3="1.1731"
                                 z3="0.3453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.1459"
                                 y3="0.3985"
                                 z3="-0.4684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.7280"
                                 y3="0.6189"
                                 z3="0.5434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.0809"
                                 y3="-0.0528"
                                 z3="0.3710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.8018"
                                 y3="2.8528"
                                 z3="-0.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.8114"
                                 y3="1.7359"
                                 z3="-1.0570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.4267"
                                 y3="0.2933"
                                 z3="-0.0169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.3684"
                                 y3="0.6069"
                                 z3="0.1676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.7383"
                                 y3="0.8879"
                                 z3="-0.3750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.1609"
                                 y3="-2.6296"
                                 z3="0.2990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.3355"
                                 y3="-1.7153"
                                 z3="-0.7790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.8855"
                                 y3="-3.3168"
                                 z3="-1.8650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.5755"
                                 y3="-4.2146"
                                 z3="-1.4331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.7090"
                                 y3="-2.6011"
                                 z3="-2.1510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.6706"
                                 y3="-3.0711"
                                 z3="1.9304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.2353"
                                 y3="-4.4908"
                                 z3="0.9652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.7210"
                                 y3="-3.6011"
                                 z3="0.6070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.6095"
                                 y3="2.0023"
                                 z3="0.6831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.4705"
                                 y3="1.1777"
                                 z3="-0.3617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.7424"
                                 y3="1.2978"
                                 z3="1.4044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.3041"
                                 y3="-0.6234"
                                 z3="1.2818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.0263"
                                 y3="-0.7894"
                                 z3="-0.4423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.9786"
                                 y3="3.5680"
                                 z3="0.0374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.3094"
                                 y3="3.0876"
                                 z3="-1.0080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.4953"
                                 y3="3.0139"
                                 z3="0.7650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.6735"
                                 y3="2.3521"
                                 z3="-1.3418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.5516"
                                 y3="1.1152"
                                 z3="-1.9224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.0090"
                                 y3="2.4558"
                                 z3="-0.8683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.6743"
                                 y3="-0.2823"
                                 z3="0.8821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.4563"
                                 y3="-0.3832"
                                 z3="-0.8789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.2195"
                                 y3="1.0402"
                                 z3="-0.1366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.7581"
                                 y3="1.8816"
                                 z3="-0.8292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.4646"
                                 y3="0.8626"
                                 z3="0.4424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.0089"
                                 y3="0.1234"
                                 z3="-1.1074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 25 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,20,17,18,15,14,12,8,5,11,19,6,13,7,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOO1NCC3C3C3CCC3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s5;s5;;s7s11;s2s8s11;s1;s4s14;s11;s4;s4;s2s3;s19;s5;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.514841 0.000000 5.950622 2.340885 0.000000 3.685884 8.612803 9.349634 0.000000 2.856955 4.870949 5.369769 6.130223 0.000000 2.397275 3.653966 4.304839 5.892265 1.493171 0.000000 1.345016 4.169865 4.743891 4.773257 2.510809 1.404043 0.000000 3.666110 2.378905 3.311036 7.072131 2.492451 1.394966 2.431583 0.000000 3.941265 5.276552 6.234683 6.693861 1.539723 2.520563 3.586806 3.086559 0.000000 3.940135 5.275449 5.201828 7.343150 1.539816 2.520702 3.585844 3.086787 2.520996 0.000000 3.654131 2.396846 3.323949 6.459895 4.282800 2.789708 2.431221 2.415962 5.069617 5.068344 0.000000 2.379077 3.665591 4.314745 5.141528 3.789446 2.415931 1.403572 2.789739 4.746305 4.744904 1.394843 0.000000 4.152444 1.362435 2.687307 7.315749 3.777340 2.415975 2.807506 1.394790 4.381826 4.381188 1.394907 2.415990 0.000000 1.421603 6.312720 6.907267 2.453605 4.179431 3.630644 2.378580 4.767695 5.047500 5.348775 4.168336 2.797607 4.982692 0.000000 2.391909 7.638985 8.278133 1.462516 4.723708 4.609093 3.599839 5.877586 5.384103 5.894334 5.613870 4.267835 6.299310 1.520277 0.000000 4.871091 2.856411 3.677987 7.187897 5.775939 4.282807 3.790491 3.789421 6.517419 6.515868 1.493177 2.492428 2.510697 5.087362 6.575712 0.000000 4.146802 8.309779 9.355929 1.462353 6.462515 6.029320 4.926626 7.030533 6.829034 7.830798 6.210865 5.049769 7.109087 2.854737 2.402553 6.779614 0.000000 4.794604 9.894059 10.642945 1.462374 6.935334 6.952858 5.972212 8.201598 7.354559 8.101841 7.824330 6.503671 8.585126 3.755041 2.402713 8.617523 2.402519 0.000000 6.219926 1.404050 1.223860 9.499315 5.517625 4.388253 4.911817 3.157700 6.119513 5.565083 3.176294 4.401587 2.321084 7.106354 8.477455 3.418517 9.329685 10.801230 0.000000 7.673318 2.379193 2.410899 10.875117 6.823388 5.765146 6.347687 4.447132 7.238599 6.815479 4.470906 5.783422 3.626786 8.520215 9.892326 4.410453 10.605678 12.184786 1.500001 0.000000 2.364332 5.753864 6.174293 5.338940 1.096981 2.133587 2.578809 3.399306 2.120652 2.121002 4.777990 3.978274 4.548980 3.615008 3.895059 6.242421 5.849998 6.030903 6.408226 7.773419 0.000000 4.557361 2.599820 3.480540 7.971932 2.709189 2.164848 3.421368 1.087066 2.961134 2.962682 3.394748 3.876702 2.144894 5.730294 6.727302 4.654049 7.941426 9.021719 3.228211 4.303361 3.771318 0.000000 4.731276 4.808283 5.872176 7.632429 2.199282 2.848495 4.109533 2.892329 1.095253 2.795849 5.105714 5.080983 4.164439 5.860675 6.349687 6.491420 7.657500 8.361613 5.626498 6.591606 3.056615 2.417995 0.000000 4.564028 6.318047 7.137741 7.052890 2.179955 3.463035 4.449589 4.110624 1.095568 2.760494 6.118321 5.703448 5.442183 5.648233 5.732642 7.580737 7.313874 7.520859 7.088812 8.186523 2.419729 3.892078 1.768362 0.000000 3.799879 5.408454 6.671348 6.104722 2.183599 2.753501 3.520046 3.373114 1.095695 3.482238 4.978444 4.581349 4.469809 4.658814 4.921791 6.355682 6.069274 6.754556 6.437947 7.542876 2.491491 3.454853 1.771003 1.771041 0.000000 3.797996 5.406485 4.919274 7.275841 2.183769 2.753728 3.518423 3.373393 3.482263 1.095669 4.976182 4.578880 4.468655 5.204839 5.841114 6.352906 7.879348 8.092146 5.505349 6.831554 2.492144 3.457012 3.809411 3.764770 4.333823 0.000000 4.563161 6.316998 6.246064 7.678068 2.180056 3.463132 4.448856 4.110713 2.760493 1.095487 6.117224 5.702294 5.441586 5.921832 6.219204 7.579352 8.266212 8.260410 6.610993 7.810862 2.420178 3.893132 3.132262 2.546670 3.764754 1.771058 0.000000 4.730086 4.806689 4.709620 8.230484 2.199229 2.848342 4.108381 2.892250 2.795838 1.095261 5.104046 5.079298 4.163391 6.132377 6.805011 6.489439 8.597948 9.052106 4.990898 6.103617 3.056800 2.419679 2.624818 3.132459 3.809392 1.770770 1.768383 0.000000 2.643513 4.531134 5.051898 4.670758 4.679380 3.411387 2.172962 3.876200 5.660527 5.645088 2.137427 1.087085 3.389743 2.534039 4.046166 2.664483 4.555752 6.103319 5.195418 6.531158 4.680392 4.962994 6.084461 6.567290 5.406784 5.379015 6.553901 6.069194 0.000000 2.054072 5.940692 6.862795 2.709931 4.454483 3.704451 2.492726 4.642865 5.099058 5.772575 3.804002 2.576408 4.682914 1.094427 2.155080 4.598446 2.504964 4.068485 6.883061 8.213925 4.080087 5.625053 5.807166 5.815137 4.536938 5.759560 6.419806 6.429929 2.287989 0.000000 2.060756 6.605427 6.932136 2.724667 4.911801 4.235869 2.877160 5.279328 5.950240 5.902834 4.315560 2.948973 5.311459 1.096555 2.164167 5.023050 3.245178 4.074700 7.250551 8.675054 4.375788 6.295322 6.719015 6.567603 5.654821 5.568890 6.524376 6.675104 2.359207 1.790939 0.000000 2.624595 8.121978 8.491989 2.109822 4.811432 4.890135 3.961320 6.233236 5.628354 5.757979 6.134204 4.763405 6.760916 2.138372 1.097706 7.154273 3.360600 2.651866 8.829911 10.289743 3.856221 7.037289 6.639932 5.845499 5.349781 5.582075 5.971865 6.754545 4.571959 3.050761 2.478900 0.000000 2.609960 7.599191 8.429679 2.129896 4.320074 4.428805 3.690449 5.701089 4.704379 5.590820 5.798823 4.554034 6.285526 2.154181 1.098644 6.882853 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6.458708 7.840166 6.662036 3.266470 5.412971 5.548633 7.728446 7.645517 1.771103 1.784242 0.000000 5.228333 9.268667 10.353376 2.110911 7.547580 7.117330 6.005062 8.088159 7.860907 8.919212 7.159975 6.041889 8.106935 3.903067 3.354639 7.599833 1.097283 2.561509 10.303580 11.545898 6.919040 9.000254 8.685082 8.313813 7.059409 8.964708 9.330672 9.691081 5.465041 3.549510 4.152651 4.196681 3.659425 6.901524 8.023657 8.462026 0.000000 4.160610 8.058614 9.303982 2.138881 6.074540 5.742975 4.831241 6.708374 6.209998 7.523477 6.160063 5.091822 6.890884 3.106767 2.616384 6.843222 1.096212 2.796864 9.175667 10.408081 5.518604 7.533342 7.014840 6.667500 5.350581 7.722729 7.917063 8.245415 4.807882 2.602051 3.791325 3.653886 2.468631 6.359257 7.197208 7.777273 1.767959 0.000000 3.979817 7.650870 8.685149 2.129014 6.425535 5.749923 4.548877 6.618876 6.898853 7.777519 5.476624 4.387072 6.501938 2.647274 2.798948 5.879290 1.094399 3.353589 8.641316 9.884913 5.944372 7.593335 7.633639 7.523441 6.173132 7.763891 8.344523 8.467316 3.764187 2.063290 2.847877 3.767159 3.273087 5.189743 6.351446 6.729418 1.733642 1.789623 0.000000 4.933251 10.291277 10.832739 2.113269 7.011055 7.160264 6.215832 8.478656 7.547133 8.020182 8.225726 6.859017 8.948925 4.062039 2.653228 9.086956 3.362088 1.095820 11.101460 12.530854 6.020582 9.273038 8.596821 7.616987 7.082467 7.926153 8.090794 9.031676 6.483888 4.620668 4.269584 2.427747 3.003846 8.608438 9.779344 9.744753 3.589902 3.784717 4.202965 0.000000 4.988365 9.933734 10.842679 2.133323 6.761200 6.920301 6.105512 8.157693 6.959476 7.984693 8.021907 6.759806 8.647393 4.114288 2.704430 8.906631 2.688494 1.096163 10.920146 12.271018 5.871543 8.892706 7.967461 7.040637 6.290372 8.118477 8.065395 8.912408 6.505038 4.311671 4.672502 3.059131 2.502103 8.469317 9.428712 9.714620 2.882519 2.638556 3.748241 1.777309 0.000000 5.728163 10.676361 11.463312 2.113865 7.975160 7.906499 6.858147 9.110830 8.377262 9.163945 8.541955 7.243769 9.393220 4.562178 3.362011 9.201864 2.670221 1.095773 11.599988 12.960888 7.096747 9.965113 9.362790 8.569514 7.726803 9.133945 9.347725 10.100849 6.729758 4.756320 4.741884 3.644034 3.692887 8.580728 9.785250 9.954181 2.358751 3.211292 3.584218 1.756132 1.777513 0.000000 7.995426 2.642154 3.105685 10.965529 7.429742 6.249266 6.666850 4.963304 7.810065 7.597292 4.531962 5.912408 3.921448 8.688633 10.098926 4.144563 10.572959 12.314702 2.133011 1.092762 8.336445 4.965320 7.199894 8.811517 7.979044 7.617564 8.621408 6.958509 6.545835 8.271873 8.808422 10.582023 10.149799 5.141844 3.657860 3.803872 11.452755 10.395786 9.784042 12.734818 12.422695 13.023277 0.000000 8.308428 3.319136 2.551175 11.593961 7.453550 6.449799 7.019631 5.189207 7.979476 7.257047 5.209159 6.465790 4.438031 9.196384 10.585397 5.095241 11.408726 12.912036 2.129543 1.093753 8.388342 5.018651 7.342877 8.880229 8.377558 7.159509 8.230212 6.515631 7.169361 8.976741 9.267345 10.903105 10.656959 6.130205 4.931528 4.526313 12.358619 11.269993 10.674854 13.196016 13.047893 13.697495 1.776083 0.000000 7.989714 2.647154 3.101625 11.232396 6.788166 5.886133 6.659718 4.504419 6.993291 6.751666 4.987924 6.263786 3.925146 8.905284 10.199058 5.121816 10.939908 12.484479 2.133222 1.092746 7.807881 4.120987 6.217569 7.891682 7.324082 6.923186 7.676000 5.932719 7.109105 8.577170 9.180066 10.612443 10.098554 6.203205 4.741589 4.919985 11.895399 10.638235 10.288614 12.844698 12.477583 13.295621 1.797655 1.776502 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5662809 0.1548615 0.1308662</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-9.95246 -9.94690 -9.94436 -9.91777 -9.90968 -9.90850 -9.90699 -9.90323 -9.89791 -9.89518 -9.89281 -9.89026 -9.88465 -9.87206 -9.86906 -1.03516 -0.99503 -0.95943 -0.85456 -0.78725 -0.73561 -0.71124 -0.69865 -0.68238 -0.65634 -0.64569 -0.62296 -0.60712 -0.60582 -0.56809 -0.55527 -0.53079 -0.52010 -0.49452 -0.47126 -0.45839 -0.44870 -0.44136 -0.42453 -0.42117 -0.41712 -0.41232 -0.40727 -0.39097 -0.38462 -0.38277 -0.37782 -0.36744 -0.36368 -0.35958 -0.35756 -0.35034 -0.34630 -0.34327 -0.33811 -0.33004 -0.32777 -0.32579 -0.32220 -0.32049 -0.30386 -0.29642 -0.28622 -0.27729 -0.27195 -0.26277 -0.24940 -0.23243 -0.21209 -0.18324 -0.16887</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.04364 -0.02941 -0.01528 0.05633 0.07509 0.08224 0.08962 0.09546 0.10302 0.10715 0.11254 0.11400 0.12241 0.12560 0.13133 0.13526 0.13548 0.14127 0.14540 0.14733 0.15154 0.15596 0.15788 0.16096 0.16518 0.17191 0.17918 0.18398 0.18553 0.18700 0.18884 0.19494 0.20022 0.20375 0.20719 0.20834 0.21735 0.22007 0.22695 0.23099 0.23802 0.24045 0.24160 0.24938 0.25201 0.25881 0.26071 0.27280 0.27478 0.28144 0.28407 0.28728 0.29409 0.30305 0.30984 0.31259 0.32465 0.32652 0.34040 0.34492 0.35185 0.35850 0.35882 0.36470 0.37479 0.37998 0.38454 0.38691 0.39653 0.39760 0.40303 0.40709 0.42550 0.43890 0.44462 0.44980 0.45973 0.46704 0.47790 0.48243 0.49221 0.49742 0.51100 0.51358 0.52007 0.52375 0.56187 0.58314 0.58788 0.60740 0.61881 0.62660 0.64643 0.64741 0.66193 0.66901 0.69740 0.71354 0.72408 0.73907 0.77318 0.79292 0.79739 0.84184 0.84723 0.86135 0.87381 0.88721 0.89591 0.90389 0.90696 0.92403 0.93207 0.94499 0.95408 0.97014 0.98329 0.99103 1.00281 1.02288 1.03423 1.05287 1.05848 1.06039 1.07409 1.08317 1.09483 1.10168 1.10659 1.11858 1.12989 1.13287 1.13473 1.13802 1.14831 1.15558 1.17848 1.18915 1.20275 1.21426 1.22201 1.24198 1.27018 1.29132 1.29448 1.31726 1.35847 1.37585 1.40963 1.48758 1.55052 1.66288 1.76104 1.84622 22.33618 22.38038 22.51125 22.54966 22.57001 22.58998 22.59451 22.61735 22.62926 22.64070 22.64358 22.65956 22.70397 22.73949 22.74918 22.84258 31.52554 41.52660 41.55593 41.59585</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="250">1.13211 0.85957 0.93003 0.87886 1.01020 1.20638 1.28632 0.15858 0.34145 0.43712 1.13227 0.85936 0.94418 0.89372 1.02045 1.27842 1.17162 0.14925 0.45945 0.35078 1.13251 0.85915 0.97818 0.84412 1.31029 1.00813 1.07121 0.40831 0.36100 0.21737 1.15937 0.83092 0.83610 0.71753 0.90169 1.02129 1.10090 0.04418 0.17875 0.25688 1.17423 0.81407 0.72090 0.59700 0.93001 0.86098 0.86440 0.19827 0.06125 0.03971 1.17429 0.81386 0.75112 0.39738 0.90895 0.91522 0.80488 -0.25490 -0.18132 0.15229 1.17432 0.81380 0.77007 0.30389 0.79710 0.96463 0.82352 0.01542 0.07990 0.15796 1.17429 0.81389 0.74926 0.54342 0.92275 0.92633 0.80292 0.17114 0.21362 0.24743 1.17425 0.81428 0.72833 0.68149 0.92308 0.91365 0.87674 0.23294 0.22162 0.14498 1.17425 0.81429 0.72805 0.68283 0.90643 0.90188 0.90618 0.18837 0.19816 0.20338 1.17432 0.81384 0.75441 0.37673 0.91339 0.90795 0.79498 -0.14431 -0.14050 0.15304 1.17426 0.81392 0.74363 0.56129 0.91617 0.92301 0.82403 0.13775 0.23677 0.27270 1.17423 0.81382 0.76204 0.31981 0.77646 0.96483 0.86679 -0.01532 -0.03615 0.16363 1.17432 0.81409 0.74697 0.61670 0.81853 0.83095 0.97534 0.04036 0.10927 0.19247 1.17429 0.81411 0.73441 0.61397 0.83716 0.86643 0.95440 0.03956 0.11442 0.24754 1.17414 0.81428 0.72358 0.72257 0.93929 0.88223 0.93722 0.24391 0.16234 0.23394 1.17424 0.81431 0.73458 0.68929 0.95097 0.90797 0.84493 0.23084 0.17910 0.13192 1.17425 0.81430 0.73640 0.67385 0.83025 0.92051 0.94820 0.11342 0.20465 0.21774 1.17464 0.81400 0.81117 0.22477 0.88081 0.72851 0.83598 0.08605 0.14590 0.07530 1.17414 0.81430 0.72867 0.70353 0.87415 0.93988 0.94964 0.15081 0.21147 0.21340 0.51909 0.22954 0.51744 0.22845 0.51656 0.27126 0.51560 0.26945 0.51525 0.26056 0.51435 0.25115 0.51572 0.27252 0.51655 0.27289 0.52091 0.22105 0.52285 0.24936 0.51939 0.25209 0.51818 0.23899 0.51758 0.29127 0.51533 0.25938 0.51171 0.25101 0.51226 0.24040 0.51593 0.25842 0.51714 0.28297 0.51957 0.24187 0.51675 0.25133 0.51821 0.28853 0.51667 0.25261 0.50757 0.24438 0.50817 0.24366 0.50746 0.24404</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2443 0.9254 -2.5587</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9919</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.1130 -114.6435 -129.0999</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7339 2.6282 -0.6785</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.5058 0.9753 -13.4811 -2.7339 2.6282 -0.6785</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.6791 14.9128 10.2252 -25.6503 9.9053 -52.5844 6.7342 1.6265 0.8123 -12.6828</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7320.9181 -2230.8130 -549.0822 -129.2474 45.7567 -39.5648 -5.5990 38.0647 -3.6915 -1725.9516 -1562.3346 -476.9229 -63.0644 -5.7131 -4.1071</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.810217"
                                 y3="-0.48449"
                                 z3="-0.127496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.733478"
                                 y3="0.466927"
                                 z3="-0.530089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.066532"
                                 y3="1.117746"
                                 z3="1.702133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.197488"
                                 y3="1.047404"
                                 z3="0.204477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.0981"
                                 y3="-2.72704"
                                 z3="-0.458506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.43686"
                                 y3="-1.295315"
                                 z3="-0.380607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.436739"
                                 y3="-0.181709"
                                 z3="-0.206172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.819549"
                                 y3="-1.022515"
                                 z3="-0.453341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.372348"
                                 y3="-3.453274"
                                 z3="-1.745614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.299218"
                                 y3="-3.53359"
                                 z3="0.808215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.457971"
                                 y3="1.405333"
                                 z3="-0.197493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.068964"
                                 y3="1.138547"
                                 z3="-0.12377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.311819"
                                 y3="0.291559"
                                 z3="-0.357626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.757432"
                                 y3="0.628998"
                                 z3="0.044644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.154817"
                                 y3="-0.00208"
                                 z3="0.126763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.989345"
                                 y3="2.821164"
                                 z3="-0.103997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.535979"
                                 y3="1.626498"
                                 z3="-1.112209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.402555"
                                 y3="0.615559"
                                 z3="0.941252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.52539"
                                 y3="0.876443"
                                 z3="0.569306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.972736"
                                 y3="0.965065"
                                 z3="0.136691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.200288"
                                 y3="-2.665232"
                                 z3="-0.485901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.53592"
                                 y3="-1.839662"
                                 z3="-0.588146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.472071"
                                 y3="-3.57138"
                                 z3="-1.766455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.072903"
                                 y3="-4.464273"
                                 z3="-1.79983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.074391"
                                 y3="-2.894895"
                                 z3="-2.651343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.069442"
                                 y3="-3.040448"
                                 z3="1.725431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.126424"
                                 y3="-4.553901"
                                 z3="0.767323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.39849"
                                 y3="-3.625878"
                                 z3="0.892126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.611357"
                                 y3="1.985836"
                                 z3="0.004088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.676778"
                                 y3="1.324775"
                                 z3="-0.815306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.537639"
                                 y3="1.18619"
                                 z3="0.975919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.201281"
                                 y3="-0.622801"
                                 z3="1.039352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.297235"
                                 y3="-0.688954"
                                 z3="-0.743069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.179659"
                                 y3="3.557831"
                                 z3="-0.239789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.762483"
                                 y3="3.012659"
                                 z3="-0.870488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.45462"
                                 y3="2.997042"
                                 z3="0.883609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.224666"
                                 y3="2.479272"
                                 z3="-0.975808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.024948"
                                 y3="0.890668"
                                 z3="-1.800339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.628238"
                                 y3="2.006291"
                                 z3="-1.612047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.121926"
                                 y3="0.279965"
                                 z3="1.955008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.959199"
                                 y3="-0.216481"
                                 z3="0.440142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.095408"
                                 y3="1.469998"
                                 z3="1.046293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.078348"
                                 y3="1.689875"
                                 z3="-0.689095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.596348"
                                 y3="1.274861"
                                 z3="0.987321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.314824"
                                 y3="-0.013288"
                                 z3="-0.242558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 25 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,20,17,18,15,14,12,8,5,11,19,6,13,7,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOO1NCC3C3C3CCC3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s5;s5;;s7s11;s2s8s11;s1;s4s14;s11;s4;s4;s2s3;s19;s5;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.639134 0.000000 6.360101 2.348895 0.000000 3.732359 8.979904 9.384561 0.000000 2.840765 4.988741 6.065880 6.378850 0.000000 2.402261 3.741060 4.830651 6.129970 1.530388 0.000000 1.408655 4.232772 5.060599 4.933972 2.580128 1.426086 0.000000 3.683863 2.426407 3.778322 7.345481 2.565699 1.411218 2.420513 0.000000 4.024373 5.304966 6.813822 7.421727 1.550930 2.554250 3.705083 3.110136 0.000000 3.823909 5.439608 6.051997 7.180793 1.553373 2.538133 3.578509 3.195063 2.556138 0.000000 3.775896 2.483779 3.239734 6.677187 4.423347 2.893043 2.471579 2.467923 5.213570 5.171762 0.000000 2.483060 3.747643 4.394873 5.277458 3.883648 2.474873 1.416193 2.800599 4.879266 4.769746 1.416316 0.000000 4.200761 1.442779 2.829171 7.568153 3.863913 2.456454 2.793115 1.406514 4.439800 4.476775 1.412513 2.408833 0.000000 1.471973 6.518320 7.039363 2.480823 4.311403 3.753308 2.470986 4.891241 5.446603 5.220468 4.293128 2.876894 5.096370 0.000000 2.407180 7.929478 8.445495 1.481425 4.921880 4.797226 3.737274 6.088584 5.992642 5.724890 5.795632 4.382251 6.491397 1.535477 0.000000 5.036325 2.960740 3.237042 7.408909 5.938490 4.408187 3.861809 3.863255 6.684171 6.638641 1.515149 2.553322 2.562658 5.230638 6.765699 0.000000 4.393999 9.359823 10.019360 1.477697 6.996510 6.689323 5.485687 7.845710 7.817520 8.022722 7.056979 5.712311 7.996211 3.170747 2.468790 7.685975 0.000000 4.841684 10.243344 10.508707 1.476996 7.271757 7.223320 6.127249 8.498892 8.347094 7.883331 7.981751 6.579388 8.816596 3.753800 2.469251 8.739635 2.447377 0.000000 6.517484 1.415450 1.245823 9.731222 5.951315 4.725986 5.132619 3.460264 6.430634 6.112774 3.205740 4.517609 2.470059 7.305888 8.735769 3.266007 10.228452 10.937386 0.000000 7.921197 2.388936 2.471342 11.170732 7.130284 6.001902 6.520277 4.641936 7.377609 7.271701 4.548474 5.912060 3.755033 8.737119 10.173632 4.401186 11.595161 12.406341 1.513214 0.000000 2.292619 5.844178 6.843815 5.498900 1.104259 2.137291 2.613263 3.437876 2.163578 2.162706 4.870218 4.026273 4.592816 3.682136 4.024547 6.357684 6.132653 6.313790 6.814713 8.063432 0.000000 4.575762 2.599590 4.041586 8.292708 2.782500 2.178403 3.425115 1.095030 2.936753 3.134016 3.441596 3.895029 2.155334 5.874886 6.975225 4.717673 8.800254 9.394866 3.560185 4.494839 3.827697 0.000000 4.794631 4.790666 6.383591 8.348697 2.211125 2.858794 4.191408 2.888204 1.106242 2.829477 5.218190 5.181750 4.196697 6.229923 6.927195 6.625402 8.749784 9.320508 5.878917 6.667629 3.098777 2.349262 0.000000 4.653346 6.357477 7.781877 7.788273 2.194940 3.509465 4.583937 4.152120 1.106032 2.794020 6.274020 5.849863 5.512239 6.045675 6.347042 7.759272 8.210695 8.566372 7.435076 8.353297 2.496789 3.893933 1.784745 0.000000 3.966309 5.402822 7.140815 7.175663 2.206006 2.801122 3.688020 3.373810 1.104949 3.525198 5.140782 4.759970 4.518928 5.263590 5.828589 6.544414 7.368051 8.196393 6.663855 7.580428 2.523230 3.380743 1.787223 1.791568 0.000000 3.605073 5.643691 5.864930 6.732064 2.206496 2.781587 3.469638 3.519572 3.523316 1.104710 5.078937 4.571947 4.594757 4.849244 5.336450 6.476411 7.727587 7.354566 6.147450 7.421330 2.511889 3.685436 3.853754 3.801941 4.381555 0.000000 4.493991 6.464583 7.114937 7.576747 2.200199 3.500488 4.489994 4.212780 2.788369 1.106290 6.241286 5.765083 5.539767 5.857210 6.112065 7.721868 8.425749 8.132859 7.153127 8.249632 2.508151 4.036392 3.152866 2.569275 3.805247 1.792138 0.000000 4.604752 4.921983 5.502411 8.112912 2.207237 2.824200 4.054210 2.960586 2.835565 1.106326 5.148193 5.049696 4.212168 6.007818 6.675096 6.550245 8.927019 8.879668 5.491139 6.524658 3.094421 2.583702 2.660157 3.180335 3.852758 1.786603 1.789460 0.000000 2.749016 4.633575 5.051692 4.685445 4.763258 3.465934 2.184708 3.894704 5.797676 5.651534 2.158642 1.094113 3.397995 2.539348 4.064845 2.733698 5.062326 6.024443 5.285490 6.664071 4.713742 4.989041 6.193395 6.719222 5.598490 5.340433 6.601957 6.026560 0.000000 2.120719 6.473687 7.200874 2.733289 4.816024 4.092502 2.767365 5.085050 5.743901 5.924195 4.181426 2.837604 5.114988 1.109109 2.198327 4.951549 2.890367 4.179701 7.347746 8.709177 4.267164 6.102252 6.487677 6.423591 5.361490 5.684075 6.600594 6.635668 2.318268 0.000000 2.130220 6.489399 6.644332 2.772936 4.829316 4.104348 2.771690 5.089818 6.115504 5.509284 4.170110 2.829481 5.108419 1.107269 2.179063 4.932843 3.680243 3.906968 7.081502 8.554512 4.331152 6.110899 6.799474 6.760727 6.052684 4.951589 6.229455 6.217405 2.300967 1.801957 0.000000 2.664179 8.161559 8.474994 2.116372 4.848453 4.897031 3.989695 6.215971 6.056872 5.364756 6.137609 4.763422 6.723695 2.154332 1.104659 7.175792 3.386736 2.527602 8.866988 10.336669 3.937497 7.037001 6.982377 6.313586 6.088104 4.836095 5.668509 6.355909 4.556787 3.091427 2.458491 0.000000 2.570212 8.116265 8.899201 2.173301 4.676271 4.786513 3.930519 6.132719 5.518294 5.623684 6.148665 4.773571 6.692500 2.174507 1.117446 7.228445 2.651804 2.995174 9.056021 10.439447 3.682784 6.931099 6.529976 5.763224 5.255359 5.431137 5.883431 6.613673 4.615023 2.585769 3.093098 1.786228 0.000000 5.029148 4.019944 4.249602 6.867868 6.417173 4.911680 4.074068 4.629755 7.216291 7.222309 2.170828 2.664590 3.458931 4.915247 6.423703 1.103046 7.042085 8.218381 4.363301 5.462395 6.667176 5.576175 7.296702 8.267816 6.976739 6.997116 8.277700 7.275630 2.395493 4.493313 4.573941 6.933138 6.948729 0.000000 5.804454 2.745806 3.451031 8.269154 6.426260 4.920076 4.569499 4.164825 6.948876 7.192990 2.176734 3.365253 2.805443 6.081839 7.611321 1.105406 8.416908 9.645020 3.121581 3.938626 6.934689 4.865806 6.768861 8.050317 6.730266 7.169289 8.263234 7.002675 3.633462 5.695398 5.902246 8.084434 7.972314 1.788946 0.000000 5.597521 3.167886 2.607681 7.925721 6.409584 4.908556 4.433062 4.283408 7.270161 6.877543 2.166940 3.187502 2.980049 5.785930 7.297411 1.105793 8.349332 9.171932 2.980574 4.130854 6.877154 5.056321 7.150692 8.322285 7.271609 6.597790 7.980730 6.706605 3.346089 5.658094 5.311342 7.578162 7.862581 1.789422 1.780977 0.000000 5.384318 10.169210 10.720722 2.120947 8.056557 7.679694 6.416639 8.788907 8.905521 9.049769 7.796283 6.491016 8.834015 4.060363 3.414242 8.267220 1.104590 2.679588 10.978167 12.341276 7.207657 9.775037 9.822183 9.313217 8.447912 8.697746 9.470617 9.943568 5.719520 3.734453 4.367547 4.216375 3.715752 7.518580 9.003580 8.891317 0.000000 4.738503 9.849871 10.684420 2.174521 7.072188 6.967719 5.909267 8.186012 7.732931 8.147004 7.669945 6.325194 8.481864 3.761527 2.829860 8.416251 1.119848 2.781113 10.813189 12.153272 6.135920 9.067115 8.724465 8.006386 7.228874 7.959445 8.427858 9.097031 5.810534 3.516956 4.467243 3.698675 2.568660 7.839351 9.087706 9.140211 1.800945 0.000000 4.043405 8.570797 9.347317 2.131495 6.652611 6.170272 4.932797 7.217355 7.404765 7.799216 6.277264 5.003164 7.257979 2.853327 2.698359 6.835981 1.103665 3.406123 9.477540 10.794576 5.902726 8.195419 8.267286 7.915461 6.871424 7.575681 8.304447 8.620537 4.329854 2.215278 3.426476 3.758236 2.851145 6.166201 7.495695 7.574745 1.782441 1.797461 0.000000 4.848922 10.165611 10.225972 2.123183 7.152175 7.138227 6.099606 8.400215 8.355075 7.555755 7.959557 6.586774 8.745082 3.884731 2.700286 8.745851 3.400632 1.104118 10.753665 12.249754 6.233358 9.269237 9.292520 8.555541 8.348206 6.907272 7.792490 8.540608 6.089536 4.542611 3.824522 2.311339 3.398223 8.299077 9.715131 9.060218 3.665677 3.805915 4.234995 0.000000 5.187105 10.758333 11.177636 2.180957 7.361057 7.519256 6.554496 8.860836 8.306982 7.988950 8.595674 7.179775 9.319137 4.304196 2.829971 9.465718 2.798557 1.119488 11.537199 12.989345 6.326058 9.687589 9.338669 8.395373 8.136496 7.556157 8.099819 9.037657 6.733160 4.721308 4.669554 2.851362 2.951148 8.997152 10.327449 9.957077 3.132338 2.668025 3.819107 1.800639 0.000000 5.755958 10.988899 11.186739 2.118807 8.297100 8.149728 6.973857 9.377525 9.370205 8.931577 8.643580 7.266852 9.584134 4.530852 3.414619 9.256433 2.667478 1.105054 11.645720 13.109490 7.362078 10.314443 10.330960 9.624529 9.172285 8.376726 9.215851 9.906463 6.587503 4.796972 4.567139 3.571530 3.961396 8.630747 10.160309 9.672712 2.421925 3.095936 3.666240 1.785947 1.797271 0.000000 8.201995 2.649397 3.176902 11.329418 7.596764 6.390063 6.795764 5.054702 7.754137 7.932520 4.655161 6.061044 4.031365 8.929437 10.404134 4.282768 11.622205 12.632701 2.157991 1.103824 8.484503 5.001662 7.075259 8.771839 7.805001 8.124113 8.922168 7.256622 6.732032 8.763644 8.789836 10.677396 10.644927 5.261967 3.574580 4.160948 12.331647 12.180450 10.750951 12.562875 13.224486 13.289386 0.000000 8.660743 3.339358 2.633554 11.821977 7.932292 6.812952 7.280819 5.492836 8.280239 7.925095 5.274820 6.622676 4.597059 9.423321 10.860879 4.980612 12.317671 13.015694 2.149962 1.099289 8.859020 5.354383 7.571495 9.229560 8.553517 7.974926 8.900479 7.144510 7.309121 9.446841 9.134424 10.963239 11.203613 6.004854 4.601077 4.486711 13.026238 12.931193 11.544827 12.793777 13.648310 13.693273 1.803033 0.000000 8.139507 2.641332 3.180547 11.569712 6.966827 6.017733 6.753762 4.611992 7.028918 7.048700 5.059994 6.352292 4.016245 9.099497 10.476159 5.173305 11.995280 12.787830 2.157039 1.103644 7.973012 4.211317 6.199559 7.939737 7.283469 7.334544 7.945231 6.205534 7.213136 9.108642 9.016071 10.611469 10.645320 6.254824 4.708480 5.023099 12.805832 12.470517 11.211816 12.632817 13.293121 13.553435 1.776536 1.803104 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5172064 0.1432345 0.1206754</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= 240 240 240 240 240 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14535 NPrTT= 72885 LenC2= 12236 LenP2D= 37761.</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= 250 RedAO= T EigKep= 3.16D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 238 238 238 239 239 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-903.426542412212</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.461396253847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034853841634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.709070423468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247674169622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.882977797420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.826092626048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.821318292080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.938340494660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.895209414397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073891122317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.897959897161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002750482764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.898083379546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123482384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.898109286407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025906862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.898112506960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003220553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.898188131262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075624301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.898191993725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003862463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.898191017336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000976389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.898192180785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001163449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.898192216943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.898192218274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.898192218469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.898192218499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-903.898192218</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.008231552678e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.293732560020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.895901653007e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209140 IEndB=      209140 NGot=   402653184 MDV=   402523435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523435 LenY=   402460494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.89537519e-01 3.64084343e-01 -1.00667523e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023337027 -0.041581133 0.011532354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037860524 0.009065624 -0.010619759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015859210 -0.006524146 0.028279122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001652935 0.004720712 0.004121974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007187469 -0.021589520 -0.000198161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005500774 -0.014684051 0.001299883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032304909 0.022901847 -0.007251106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002242770 0.005245167 -0.000072719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001300932 0.001269386 -0.002291419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000264095 0.000803647 0.003222309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001879797 0.014589888 -0.000433076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001695485 0.000964586 -0.000779198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046256133 -0.016399908 0.006053788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010139102 0.010831118 -0.000018126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003152592 -0.001412295 0.013043212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002028003 0.007346453 -0.002316794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007111474 0.016256412 -0.000446592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006266069 0.003223341 0.008857116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029166854 0.007441597 -0.018554877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003243307 -0.000112549 0.003595463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005260962 0.005068953 0.002488483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002421646 -0.004646208 -0.001238910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006673283 -0.000101964 -0.002431110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002375621 -0.006392543 0.000411222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003027053 0.003401331 -0.004786642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000661912 0.002159252 0.005772872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002663074 -0.006397796 -0.000220543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006822883 0.000002247 -0.002145654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002810116 0.003562697 0.001043893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002483282 0.005849102 -0.004694018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003603885 0.007364560 0.003976054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002867123 -0.001346933 0.005130332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003374520 -0.008163350 -0.011974745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004108433 0.002474315 0.002219838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006254591 0.002243712 -0.003579688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006762130 0.003958653 0.004140492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006139329 0.000769125 -0.000177337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004685895 -0.007246770 -0.011954046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006295857 0.001436050 0.000839861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000579260 -0.003949255 0.004855370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002223891 -0.009778165 -0.011083079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003013066 0.004777845 -0.001746829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001276105 0.004145835 -0.007325473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002272721 -0.000335267 0.003547566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002060853 -0.001211600 -0.008091301</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046256133</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010245384</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">-903.924352343179</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925238351187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000886008008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925236420178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001931009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925244238448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007818269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925353788563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109550116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925355721279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001932715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925354737937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000983342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925356821742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002083805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925356945439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925356948994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925356949127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925356949144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-903.925356949</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.994115354925e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.210525803321e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.855348135621e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209140 IEndB=      209140 NGot=   402653184 MDV=   402523435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523435 LenY=   402460494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-18.805532 -18.786483 -18.761809 -13.995482 -10.032279 -9.958173 -9.952324 -9.949544 -9.923982 -9.917325 -9.914545 -9.913953 -9.908925 -9.906453 -9.901310 -9.901154 -9.898326 -9.888130 -9.876876 -9.875538 -1.006796 -0.962225 -0.935737 -0.840010 -0.780635 -0.728310 -0.702314 -0.691121 -0.678305 -0.653622 -0.640062 -0.620026 -0.605644 -0.595348 -0.555806 -0.552005 -0.525280 -0.517681 -0.483232 -0.463643 -0.448687 -0.440131 -0.436874 -0.417147 -0.413647 -0.405819 -0.404419 -0.397627 -0.387711 -0.382294 -0.380385 -0.372750 -0.367121 -0.358658 -0.355112 -0.352886 -0.348451 -0.342747 -0.334266 -0.333103 -0.330305 -0.327859 -0.323864 -0.321999 -0.314667 -0.303012 -0.297478 -0.287950 -0.279731 -0.268887 -0.265111 -0.255553 -0.228169 -0.213176 -0.183206 -0.165501 -0.048166 -0.031931 -0.018615 0.043692 0.065263 0.074219 0.088417 0.093426 0.101002 0.103410 0.105023 0.111144 0.113279 0.121971 0.123853 0.125835 0.131644 0.134066 0.136597 0.140680 0.145856 0.155984 0.156447 0.159228 0.163617 0.168846 0.174928 0.176241 0.178434 0.182777 0.184679 0.186196 0.194615 0.196873 0.197858 0.202746 0.206977 0.213096 0.215291 0.217305 0.225240 0.229098 0.236371 0.242960 0.244256 0.250833 0.256442 0.268477 0.271959 0.273417 0.280344 0.285864 0.291983 0.298530 0.302547 0.305109 0.314758 0.322606 0.331108 0.337036 0.345449 0.350664 0.353430 0.354497 0.360679 0.372680 0.375045 0.379576 0.385915 0.389879 0.402054 0.403412 0.412860 0.418248 0.426575 0.436621 0.444368 0.447742 0.457775 0.461505 0.475884 0.480175 0.496037 0.500028 0.506463 0.513658 0.547451 0.569545 0.573148 0.585972 0.594149 0.614660 0.630545 0.645155 0.645818 0.652172 0.701313 0.713161 0.723523 0.736825 0.771278 0.774931 0.797542 0.835548 0.842551 0.847291 0.865089 0.872596 0.884232 0.903949 0.921035 0.924096 0.928906 0.933951 0.949786 0.963365 0.974339 0.988722 0.990748 1.007331 1.020493 1.044414 1.048583 1.055989 1.070901 1.075015 1.081065 1.088267 1.098437 1.106054 1.115524 1.123082 1.129819 1.138220 1.149013 1.152706 1.158900 1.185315 1.193662 1.208257 1.218610 1.236698 1.254630 1.262408 1.289548 1.326704 1.355938 1.381170 1.398558 1.456858 1.509772 1.674027 1.740124 1.839386 22.321532 22.374836 22.498142 22.541355 22.551453 22.584865 22.587943 22.607994 22.623081 22.633389 22.641736 22.648096 22.692280 22.719098 22.736923 22.821749 31.511615 41.532521 41.541118 41.582344</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.115320 29.116042 29.116796 22.050510 15.958336 15.955479 15.955181 15.958197 15.957505 15.954752 15.957789 15.957997 15.954890 15.954229 15.953063 15.953153 15.958679 15.955586 15.957188 15.957206 2.501690 2.518745 2.811330 1.756443 1.570129 1.468465 1.601810 1.546437 1.474518 1.715986 1.418956 1.503587 1.348976 1.637798 1.673647 1.582554 1.461965 1.425287 1.685270 1.432126 1.303303 1.026448 1.620899 1.342483 1.392903 1.723216 1.164760 1.177092 1.276321 1.143523 1.146451 1.112162 1.214796 1.043852 1.358159 1.462776 1.060514 1.330609 1.504847 1.276518 1.245063 1.136806 1.299864 1.516193 1.619706 1.293495 1.544263 1.242462 1.496230 1.940976 1.721397 2.027297 2.390174 1.276627 1.760841 1.679124 2.195760 1.472458 1.772211 1.943225 2.052995 1.171079 1.263362 1.274837 1.517953 1.384870 1.464072 1.345667 1.153651 1.168191 1.167920 1.324022 1.160589 1.357629 1.133673 1.280986 1.320802 1.149473 1.069392 1.126321 1.143325 1.228861 1.195043 1.054671 1.294160 1.258293 1.222640 1.414115 1.109255 1.489268 1.344687 1.445629 1.458221 1.442529 1.342813 1.936648 1.316622 1.303367 1.339082 1.250935 1.609312 1.428064 1.354418 1.360206 1.545998 1.443382 1.463924 1.561187 1.393378 1.502811 1.437684 1.452866 1.576936 1.274242 1.329024 1.294612 1.650175 1.640275 1.690823 1.912238 1.922587 2.374655 2.298640 2.370584 1.808611 2.112645 2.103547 2.122240 2.059819 2.249468 2.339117 2.041268 2.373484 2.049089 1.885201 2.270177 2.149363 1.847709 2.354813 2.170780 2.354765 1.842030 2.022180 1.955836 2.148325 1.978887 2.075309 2.655925 2.944038 2.737823 2.341665 2.072326 2.673782 2.226980 2.172050 2.324594 2.380975 2.379008 2.442486 2.663892 2.810562 2.739848 2.862480 2.998039 2.830388 2.786938 2.924198 2.909321 2.931425 2.924626 2.960237 3.003716 2.909857 2.715433 2.820322 2.834762 2.631396 2.720014 2.585824 2.671125 2.681655 2.682894 2.660110 2.669397 2.710740 2.642590 2.663632 2.589161 2.710063 2.610407 2.765634 2.873321 2.676118 2.926068 2.677363 2.713405 2.824266 2.926654 2.694054 2.630999 2.860004 2.795117 2.887999 3.216000 3.077567 3.465096 3.291034 5.132028 5.333540 5.412206 57.407869 57.405557 57.398073 57.403836 57.401258 57.403903 57.399106 57.387508 57.408806 57.396974 57.390119 57.390356 57.385122 57.399221 57.398640 57.387641 80.072551 105.843494 105.845117 105.840744</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.994115354925D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7222.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-11T20:35:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.240625 -0.259496 -0.190263 -0.047618 -0.260802 0.518233 0.099402 -0.565057 -0.711359 -0.703821 0.396150 -0.603553 0.209854 -0.318996 -0.396278 -0.833508 -0.658161 -0.633579 0.222881 -0.759992 0.251363 0.254109 0.212182 0.214946 0.224196 0.234507 0.211763 0.210561 0.258040 0.227793 0.228518 0.242837 0.191144 0.225285 0.237283 0.247340 0.225654 0.199888 0.238561 0.231916 0.193260 0.230721 0.248050 0.248176 0.248496</array>
                     </list>
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                           <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>
                        </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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="250">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="250">1.13231 0.85938 0.94063 0.91006 0.98097 1.14576 1.30817 0.19623 0.33982 0.46375 1.13236 0.85932 0.94606 0.90688 1.01737 1.25180 1.16047 0.21761 0.45181 0.35427 1.13254 0.85913 0.97760 0.85830 1.28202 1.02054 1.07213 0.39356 0.37498 0.24833 1.15937 0.83100 0.83059 0.72022 0.94307 1.07849 0.99228 0.13058 0.26693 0.14221 1.17430 0.81410 0.72039 0.60930 0.93383 0.84166 0.85083 0.20904 0.05429 0.02259 1.17436 0.81389 0.74978 0.43616 0.90397 0.90113 0.78688 -0.25008 -0.18342 0.21867 1.17443 0.81382 0.76904 0.36558 0.76091 0.95327 0.82120 -0.02550 0.02621 0.19850 1.17432 0.81394 0.74832 0.55964 0.93306 0.91987 0.78265 0.16742 0.21729 0.25227 1.17428 0.81432 0.72629 0.69371 0.91111 0.90485 0.88149 0.21140 0.21561 0.16843 1.17428 0.81432 0.72700 0.69068 0.91363 0.89980 0.88213 0.21808 0.20582 0.16862 1.17438 0.81387 0.75311 0.41324 0.91028 0.90106 0.77346 -0.16442 -0.14988 0.19828 1.17429 0.81398 0.74204 0.56792 0.91897 0.91324 0.81357 0.10760 0.21132 0.29707 1.17438 0.81385 0.76112 0.37702 0.72259 0.95497 0.86933 -0.03884 -0.06879 0.19591 1.17443 0.81409 0.74903 0.61331 0.80874 0.80650 0.96472 0.04393 0.10057 0.20031 1.17433 0.81414 0.73082 0.64777 0.82617 0.85072 0.95598 0.04200 0.11623 0.22629 1.17417 0.81429 0.72160 0.73631 0.93300 0.86781 0.93706 0.24018 0.16523 0.23511 1.17430 0.81434 0.73452 0.68810 0.93736 0.91618 0.82011 0.21362 0.20031 0.11515 1.17431 0.81435 0.73495 0.68346 0.84122 0.92841 0.90163 0.13762 0.21549 0.18360 1.17472 0.81401 0.81339 0.24078 0.88692 0.71881 0.80823 0.07778 0.14559 0.07690 1.17417 0.81432 0.72721 0.71182 0.85805 0.93926 0.94738 0.14435 0.21582 0.21645 0.51475 0.23204 0.51292 0.23486 0.51235 0.28069 0.51114 0.27715 0.51085 0.26237 0.51090 0.25915 0.51128 0.27945 0.51172 0.27687 0.51671 0.22902 0.51611 0.27950 0.51317 0.26348 0.51449 0.26103 0.50998 0.28871 0.51199 0.26517 0.50798 0.26260 0.50501 0.22761 0.51304 0.26013 0.50832 0.29894 0.51538 0.26434 0.51377 0.25636 0.50934 0.30022 0.51300 0.26458 0.50296 0.24773 0.50562 0.24832 0.50303 0.24645</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.277069 -0.297945 -0.219154 -0.094751 -0.230330 0.448662 0.142536 -0.568784 -0.701478 -0.694358 0.376612 -0.560007 0.238448 -0.275628 -0.384442 -0.824751 -0.613993 -0.615040 0.242871 -0.748848 0.253215 0.252220 0.206964 0.211706 0.226779 0.229950 0.209269 0.211412 0.254276 0.204396 0.223356 0.224476 0.201315 0.222847 0.229419 0.267376 0.226834 0.192749 0.220286 0.229866 0.190442 0.222415 0.249305 0.246062 0.250515</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">6.29081152e-01 1.40685476e-01 -6.93877629e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5990 0.3576 -1.7637</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4073</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.5853 -116.0228 -129.4003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8719 4.8541 -3.8004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.4175 -2.0200 -15.3975 0.8719 4.8541 -3.8004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.8677 5.3567 23.4972 -20.9026 16.9094 -15.3432 21.3531 -3.9894 0.4778 1.5403</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7682.0633 -2391.2683 -630.4869 -22.3444 141.1978 -39.9719 -113.4943 118.3651 -123.0303 -1859.1516 -1681.1410 -525.8079 -107.5635 21.9463 9.2681</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">-903.9253569</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.657E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.972E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.9494984,-1.5018181,-11.4476803,0.6482313,3.6088765,-2.8255264</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H25N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6290812 0.1406855 -0.6938776</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.81021743"
                        y3="-0.48449035"
                        z3="-0.12749574">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000050456 0.000075775 0.000022583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000081414 -0.000020564 0.000081737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000039660 0.000018047 0.000036336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000014832 -0.000007089 -0.000005848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000030552 -0.000058618 -0.000046114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000053667 -0.000062929 0.000000472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000102776 0.000044878 0.000010172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015581 0.000062985 -0.000012315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003550 0.000005247 0.000005199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007890 -0.000001424 0.000046189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012042 0.000078007 0.000012993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000042773 -0.000057993 -0.000017318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000089745 -0.000046226 -0.000023129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005656 -0.000089653 0.000006677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003914 -0.000013183 -0.000011016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000033615 0.000025458 -0.000005237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007692 0.000029677 0.000007936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003628 0.000042568 0.000016566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000044011 -0.000005553 -0.000095537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005902 0.000001055 0.000051071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001622 0.000030657 -0.000005292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006454 -0.000003457 0.000002040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000264 -0.000003969 0.000008899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003792 -0.000000564 0.000011845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004178 -0.000006570 0.000009936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001706 0.000000669 -0.000005712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000641 0.000001182 0.000001297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005438 0.000011860 -0.000009178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000034496 -0.000005047 0.000001550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000024330 0.000013334 -0.000005143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002286 0.000035997 0.000002806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000011642 0.000011733 0.000006373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000008213 0.000014651 -0.000002995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000633 -0.000019660 0.000006484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000013919 -0.000010631 -0.000004046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000020016 -0.000012493 -0.000010468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001860 -0.000011939 0.000006583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003134 -0.000004845 -0.000009813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000004220 -0.000022567 -0.000007669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000012745 -0.000013041 -0.000013480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000018969 -0.000019807 0.000000616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000225 0.000000278 -0.000008489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000005704 -0.000003129 -0.000014413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000004192 -0.000005757 -0.000013148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000011256 0.000002651 -0.000030002</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.73347752"
                        y3="0.46692739"
                        z3="-0.530089"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.06653211"
                        y3="1.11774593"
                        z3="1.70213311"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.19748757"
                        y3="1.04740435"
                        z3="0.20447704"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.09810013"
                        y3="-2.72704026"
                        z3="-0.45850611"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.43686008"
                        y3="-1.29531479"
                        z3="-0.38060724"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.43673914"
                        y3="-0.18170894"
                        z3="-0.20617224"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81954851"
                        y3="-1.022515"
                        z3="-0.45334058"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.37234848"
                        y3="-3.45327382"
                        z3="-1.74561353"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.29921786"
                        y3="-3.53359019"
                        z3="0.80821549"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.45797083"
                        y3="1.40533337"
                        z3="-0.19749332"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.0689638"
                        y3="1.13854721"
                        z3="-0.12376956"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.31181859"
                        y3="0.29155874"
                        z3="-0.35762559"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.75743218"
                        y3="0.6289978"
                        z3="0.0446435"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1548172"
                        y3="-0.00208039"
                        z3="0.12676299"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.98934492"
                        y3="2.82116351"
                        z3="-0.10399677"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.53597906"
                        y3="1.62649778"
                        z3="-1.11220877"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.40255541"
                        y3="0.61555948"
                        z3="0.94125195"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.52539041"
                        y3="0.87644277"
                        z3="0.56930632"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.97273552"
                        y3="0.96506454"
                        z3="0.13669119"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.20028755"
                        y3="-2.66523208"
                        z3="-0.48590078"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.53592006"
                        y3="-1.83966222"
                        z3="-0.58814595"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.47207063"
                        y3="-3.57137964"
                        z3="-1.76645469"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.07290321"
                        y3="-4.46427254"
                        z3="-1.79983045"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.07439072"
                        y3="-2.89489511"
                        z3="-2.65134289"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.06944237"
                        y3="-3.04044782"
                        z3="1.72543097"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.12642442"
                        y3="-4.55390065"
                        z3="0.76732285"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.39848971"
                        y3="-3.62587759"
                        z3="0.89212607"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.61135744"
                        y3="1.98583575"
                        z3="0.00408767"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.67677765"
                        y3="1.32477499"
                        z3="-0.81530565"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.53763921"
                        y3="1.18618982"
                        z3="0.97591852"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.20128108"
                        y3="-0.62280117"
                        z3="1.03935236"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.29723489"
                        y3="-0.68895354"
                        z3="-0.74306908"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.1796588"
                        y3="3.5578311"
                        z3="-0.23978914"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.76248311"
                        y3="3.01265899"
                        z3="-0.87048769"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.45461971"
                        y3="2.99704209"
                        z3="0.88360864"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.22466633"
                        y3="2.47927244"
                        z3="-0.97580817"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.02494758"
                        y3="0.89066758"
                        z3="-1.80033884"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.62823785"
                        y3="2.00629084"
                        z3="-1.61204737"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.12192623"
                        y3="0.27996535"
                        z3="1.95500756"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.95919936"
                        y3="-0.21648068"
                        z3="0.44014208"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.09540834"
                        y3="1.46999785"
                        z3="1.04629288"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.07834834"
                        y3="1.68987469"
                        z3="-0.68909482"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.59634762"
                        y3="1.27486083"
                        z3="0.98732061"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.31482429"
                        y3="-0.01328843"
                        z3="-0.24255784"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,20,17,18,15,14,12,8,5,11,19,6,13,7,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOO1NCC3C3C3CCC3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s5;s5;;s7s11;s2s8s11;s1;s4s14;s11;s4;s4;s2s3;s19;s5;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000004260</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H25NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.81022"
                        y3="-0.48449"
                        z3="-0.1275"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.73348"
                        y3="0.46693"
                        z3="-0.53009"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.06653"
                        y3="1.11775"
                        z3="1.70213"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.19749"
                        y3="1.0474"
                        z3="0.20448"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0981"
                        y3="-2.72704"
                        z3="-0.45851"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.43686"
                        y3="-1.29531"
                        z3="-0.38061"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.43674"
                        y3="-0.18171"
                        z3="-0.20617"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81955"
                        y3="-1.02252"
                        z3="-0.45334"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.37235"
                        y3="-3.45327"
                        z3="-1.74561"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.29922"
                        y3="-3.53359"
                        z3="0.80822"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.45797"
                        y3="1.40533"
                        z3="-0.19749"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.06896"
                        y3="1.13855"
                        z3="-0.12377"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.31182"
                        y3="0.29156"
                        z3="-0.35763"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.75743"
                        y3="0.6290"
                        z3="0.04464"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.15482"
                        y3="-0.00208"
                        z3="0.12676"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.98935"
                        y3="2.82116"
                        z3="-0.1040"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.53598"
                        y3="1.6265"
                        z3="-1.11221"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.40256"
                        y3="0.61556"
                        z3="0.94125"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.52539"
                        y3="0.87644"
                        z3="0.56931"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.97274"
                        y3="0.96507"
                        z3="0.13669"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.20029"
                        y3="-2.66523"
                        z3="-0.4859"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.53592"
                        y3="-1.83966"
                        z3="-0.58815"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.47207"
                        y3="-3.57138"
                        z3="-1.76646"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0729"
                        y3="-4.46427"
                        z3="-1.79983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.07439"
                        y3="-2.8949"
                        z3="-2.65134"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.06944"
                        y3="-3.04045"
                        z3="1.72543"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.12642"
                        y3="-4.5539"
                        z3="0.76732"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.39849"
                        y3="-3.62588"
                        z3="0.89213"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.61136"
                        y3="1.98584"
                        z3="0.00409"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.67678"
                        y3="1.32478"
                        z3="-0.81531"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.53764"
                        y3="1.18619"
                        z3="0.97592"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.20128"
                        y3="-0.6228"
                        z3="1.03935"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.29724"
                        y3="-0.68895"
                        z3="-0.74307"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.17966"
                        y3="3.55783"
                        z3="-0.23979"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.76248"
                        y3="3.01266"
                        z3="-0.87049"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.45462"
                        y3="2.99704"
                        z3="0.88361"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.22467"
                        y3="2.47927"
                        z3="-0.97581"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.02495"
                        y3="0.89067"
                        z3="-1.80034"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.62824"
                        y3="2.00629"
                        z3="-1.61205"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.12193"
                        y3="0.27997"
                        z3="1.95501"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.9592"
                        y3="-0.21648"
                        z3="0.44014"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.09541"
                        y3="1.4700"
                        z3="1.04629"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.07835"
                        y3="1.68988"
                        z3="-0.6891"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.59635"
                        y3="1.27486"
                        z3="0.98732"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.31482"
                        y3="-0.01329"
                        z3="-0.24256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C 16 H 25 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,20,17,18,15,14,12,8,5,11,19,6,13,7,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOO1NCC3C3C3CCC3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s5;s5;;s7s11;s2s8s11;s1;s4s14;s11;s4;s4;s2s3;s19;s5;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/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-13592.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=000004260-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=7GB</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">000004260</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000153 0.000043 0.099002 0.025771</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.072634e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1551.8407599558</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">580</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.810217"
                                 y3="-0.48449"
                                 z3="-0.127496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.733478"
                                 y3="0.466927"
                                 z3="-0.530089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.066532"
                                 y3="1.117746"
                                 z3="1.702133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.197488"
                                 y3="1.047404"
                                 z3="0.204477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.0981"
                                 y3="-2.72704"
                                 z3="-0.458506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.43686"
                                 y3="-1.295315"
                                 z3="-0.380607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.436739"
                                 y3="-0.181709"
                                 z3="-0.206172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.819549"
                                 y3="-1.022515"
                                 z3="-0.453341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.372348"
                                 y3="-3.453274"
                                 z3="-1.745614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.299218"
                                 y3="-3.53359"
                                 z3="0.808215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.457971"
                                 y3="1.405333"
                                 z3="-0.197493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.068964"
                                 y3="1.138547"
                                 z3="-0.12377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.311819"
                                 y3="0.291559"
                                 z3="-0.357626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.757432"
                                 y3="0.628998"
                                 z3="0.044644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.154817"
                                 y3="-0.00208"
                                 z3="0.126763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.989345"
                                 y3="2.821164"
                                 z3="-0.103997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.535979"
                                 y3="1.626498"
                                 z3="-1.112209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.402555"
                                 y3="0.615559"
                                 z3="0.941252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.52539"
                                 y3="0.876443"
                                 z3="0.569306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.972736"
                                 y3="0.965065"
                                 z3="0.136691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.200288"
                                 y3="-2.665232"
                                 z3="-0.485901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.53592"
                                 y3="-1.839662"
                                 z3="-0.588146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.472071"
                                 y3="-3.57138"
                                 z3="-1.766455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.072903"
                                 y3="-4.464273"
                                 z3="-1.79983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.074391"
                                 y3="-2.894895"
                                 z3="-2.651343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.069442"
                                 y3="-3.040448"
                                 z3="1.725431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.126424"
                                 y3="-4.553901"
                                 z3="0.767323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.39849"
                                 y3="-3.625878"
                                 z3="0.892126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.611357"
                                 y3="1.985836"
                                 z3="0.004088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.676778"
                                 y3="1.324775"
                                 z3="-0.815306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.537639"
                                 y3="1.18619"
                                 z3="0.975919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.201281"
                                 y3="-0.622801"
                                 z3="1.039352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.297235"
                                 y3="-0.688954"
                                 z3="-0.743069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.179659"
                                 y3="3.557831"
                                 z3="-0.239789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.762483"
                                 y3="3.012659"
                                 z3="-0.870488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.45462"
                                 y3="2.997042"
                                 z3="0.883609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.224666"
                                 y3="2.479272"
                                 z3="-0.975808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.024948"
                                 y3="0.890668"
                                 z3="-1.800339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.628238"
                                 y3="2.006291"
                                 z3="-1.612047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.121926"
                                 y3="0.279965"
                                 z3="1.955008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.959199"
                                 y3="-0.216481"
                                 z3="0.440142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.095408"
                                 y3="1.469998"
                                 z3="1.046293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.078348"
                                 y3="1.689875"
                                 z3="-0.689095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.596348"
                                 y3="1.274861"
                                 z3="0.987321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.314824"
                                 y3="-0.013288"
                                 z3="-0.242558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 25 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,20,17,18,15,14,12,8,5,11,19,6,13,7,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOO1NCC3C3C3CCC3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s5;s5;;s7s11;s2s8s11;s1;s4s14;s11;s4;s4;s2s3;s19;s5;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.639134 0.000000 6.360101 2.348895 0.000000 3.732360 8.979905 9.384561 0.000000 2.840764 4.988741 6.065880 6.378850 0.000000 2.402261 3.741060 4.830651 6.129970 1.530388 0.000000 1.408655 4.232772 5.060599 4.933972 2.580128 1.426086 0.000000 3.683863 2.426407 3.778322 7.345481 2.565699 1.411219 2.420513 0.000000 4.024373 5.304967 6.813823 7.421727 1.550930 2.554250 3.705083 3.110137 0.000000 3.823909 5.439608 6.051997 7.180793 1.553373 2.538133 3.578508 3.195063 2.556138 0.000000 3.775895 2.483779 3.239734 6.677187 4.423346 2.893043 2.471579 2.467923 5.213571 5.171762 0.000000 2.483059 3.747643 4.394873 5.277459 3.883648 2.474873 1.416193 2.800599 4.879266 4.769746 1.416316 0.000000 4.200761 1.442779 2.829171 7.568154 3.863913 2.456454 2.793115 1.406514 4.439801 4.476775 1.412512 2.408833 0.000000 1.471973 6.518320 7.039363 2.480823 4.311403 3.753308 2.470986 4.891241 5.446604 5.220468 4.293128 2.876894 5.096370 0.000000 2.407180 7.929478 8.445495 1.481425 4.921880 4.797226 3.737274 6.088584 5.992642 5.724890 5.795631 4.382251 6.491397 1.535476 0.000000 5.036325 2.960741 3.237043 7.408910 5.938491 4.408188 3.861809 3.863255 6.684172 6.638641 1.515149 2.553322 2.562659 5.230638 6.765699 0.000000 4.394000 9.359824 10.019360 1.477697 6.996510 6.689323 5.485687 7.845710 7.817520 8.022722 7.056979 5.712311 7.996211 3.170747 2.468790 7.685976 0.000000 4.841683 10.243344 10.508707 1.476995 7.271757 7.223320 6.127249 8.498892 8.347093 7.883330 7.981751 6.579388 8.816597 3.753799 2.469250 8.739635 2.447377 0.000000 6.517483 1.415450 1.245823 9.731222 5.951315 4.725986 5.132619 3.460264 6.430635 6.112773 3.205739 4.517608 2.470058 7.305888 8.735768 3.266007 10.228452 10.937385 0.000000 7.921197 2.388936 2.471343 11.170733 7.130284 6.001903 6.520277 4.641936 7.377611 7.271702 4.548474 5.912061 3.755033 8.737119 10.173632 4.401186 11.595161 12.406341 1.513215 0.000000 2.292619 5.844178 6.843815 5.498899 1.104260 2.137291 2.613263 3.437876 2.163578 2.162707 4.870218 4.026273 4.592816 3.682136 4.024547 6.357684 6.132652 6.313789 6.814713 8.063433 0.000000 4.575762 2.599590 4.041585 8.292708 2.782500 2.178403 3.425115 1.095029 2.936753 3.134015 3.441595 3.895028 2.155334 5.874886 6.975225 4.717674 8.800253 9.394866 3.560184 4.494840 3.827698 0.000000 4.794631 4.790667 6.383591 8.348698 2.211126 2.858795 4.191409 2.888204 1.106243 2.829477 5.218191 5.181750 4.196698 6.229924 6.927196 6.625402 8.749785 9.320508 5.878917 6.667630 3.098778 2.349262 0.000000 4.653347 6.357477 7.781877 7.788273 2.194940 3.509465 4.583937 4.152121 1.106032 2.794019 6.274021 5.849863 5.512240 6.045675 6.347043 7.759272 8.210695 8.566371 7.435076 8.353297 2.496789 3.893934 1.784745 0.000000 3.966309 5.402822 7.140814 7.175663 2.206006 2.801122 3.688020 3.373810 1.104948 3.525198 5.140781 4.759969 4.518928 5.263591 5.828589 6.544414 7.368051 8.196393 6.663855 7.580429 2.523230 3.380743 1.787224 1.791568 0.000000 3.605074 5.643691 5.864930 6.732064 2.206496 2.781587 3.469638 3.519572 3.523316 1.104710 5.078936 4.571947 4.594758 4.849244 5.336451 6.476412 7.727588 7.354566 6.147450 7.421330 2.511890 3.685436 3.853754 3.801941 4.381555 0.000000 4.493992 6.464583 7.114937 7.576748 2.200200 3.500488 4.489995 4.212780 2.788370 1.106290 6.241286 5.765083 5.539767 5.857210 6.112065 7.721869 8.425750 8.132859 7.153127 8.249632 2.508152 4.036393 3.152866 2.569275 3.805247 1.792138 0.000000 4.604753 4.921983 5.502411 8.112913 2.207238 2.824200 4.054211 2.960586 2.835566 1.106326 5.148193 5.049696 4.212168 6.007819 6.675096 6.550246 8.927019 8.879668 5.491139 6.524658 3.094422 2.583703 2.660157 3.180335 3.852758 1.786603 1.789459 0.000000 2.749016 4.633575 5.051691 4.685446 4.763258 3.465934 2.184709 3.894704 5.797676 5.651533 2.158642 1.094113 3.397995 2.539349 4.064845 2.733698 5.062326 6.024443 5.285489 6.664071 4.713742 4.989041 6.193395 6.719223 5.598491 5.340433 6.601958 6.026560 0.000000 2.120719 6.473688 7.200874 2.733289 4.816024 4.092502 2.767366 5.085051 5.743901 5.924195 4.181427 2.837605 5.114988 1.109110 2.198326 4.951550 2.890367 4.179701 7.347746 8.709178 4.267164 6.102252 6.487678 6.423592 5.361490 5.684076 6.600595 6.635669 2.318269 0.000000 2.130220 6.489400 6.644332 2.772937 4.829316 4.104348 2.771690 5.089818 6.115504 5.509284 4.170110 2.829481 5.108419 1.107269 2.179063 4.932843 3.680244 3.906968 7.081501 8.554512 4.331152 6.110899 6.799475 6.760728 6.052684 4.951589 6.229455 6.217406 2.300968 1.801958 0.000000 2.664179 8.161559 8.474993 2.116372 4.848453 4.897031 3.989695 6.215971 6.056872 5.364756 6.137609 4.763422 6.723695 2.154332 1.104659 7.175792 3.386736 2.527601 8.866987 10.336670 3.937497 7.037001 6.982377 6.313586 6.088104 4.836095 5.668510 6.355909 4.556788 3.091427 2.458491 0.000000 2.570213 8.116266 8.899201 2.173301 4.676270 4.786513 3.930520 6.132720 5.518294 5.623684 6.148665 4.773571 6.692501 2.174507 1.117446 7.228446 2.651805 2.995173 9.056021 10.439447 3.682783 6.931099 6.529976 5.763225 5.255359 5.431137 5.883431 6.613673 4.615023 2.585769 3.093099 1.786227 0.000000 5.029148 4.019944 4.249601 6.867869 6.417173 4.911681 4.074068 4.629755 7.216291 7.222309 2.170828 2.664590 3.458931 4.915247 6.423703 1.103045 7.042085 8.218381 4.363301 5.462395 6.667176 5.576175 7.296702 8.267817 6.976739 6.997116 8.277700 7.275630 2.395492 4.493313 4.573940 6.933138 6.948729 0.000000 5.804453 2.745807 3.451031 8.269154 6.426259 4.920076 4.569499 4.164825 6.948876 7.192989 2.176734 3.365253 2.805443 6.081839 7.611321 1.105405 8.416908 9.645020 3.121581 3.938626 6.934689 4.865806 6.768862 8.050317 6.730266 7.169289 8.263234 7.002675 3.633462 5.695398 5.902245 8.084434 7.972314 1.788945 0.000000 5.597520 3.167886 2.607680 7.925722 6.409584 4.908556 4.433062 4.283409 7.270161 6.877543 2.166940 3.187502 2.980049 5.785930 7.297411 1.105794 8.349332 9.171932 2.980573 4.130854 6.877155 5.056321 7.150693 8.322286 7.271609 6.597790 7.980730 6.706605 3.346089 5.658095 5.311342 7.578162 7.862582 1.789423 1.780977 0.000000 5.384318 10.169210 10.720722 2.120946 8.056556 7.679694 6.416639 8.788907 8.905521 9.049769 7.796283 6.491016 8.834015 4.060363 3.414242 8.267220 1.104590 2.679588 10.978167 12.341276 7.207656 9.775037 9.822183 9.313217 8.447911 8.697746 9.470617 9.943568 5.719520 3.734452 4.367547 4.216374 3.715752 7.518580 9.003579 8.891317 0.000000 4.738504 9.849872 10.684421 2.174521 7.072189 6.967720 5.909267 8.186013 7.732931 8.147005 7.669946 6.325195 8.481865 3.761528 2.829861 8.416251 1.119848 2.781114 10.813189 12.153273 6.135920 9.067115 8.724466 8.006387 7.228875 7.959446 8.427859 9.097032 5.810535 3.516956 4.467244 3.698675 2.568661 7.839352 9.087707 9.140211 1.800945 0.000000 4.043405 8.570797 9.347317 2.131495 6.652611 6.170273 4.932798 7.217356 7.404765 7.799216 6.277265 5.003164 7.257980 2.853327 2.698359 6.835981 1.103664 3.406123 9.477540 10.794577 5.902726 8.195419 8.267286 7.915462 6.871425 7.575682 8.304448 8.620537 4.329855 2.215278 3.426476 3.758235 2.851146 6.166201 7.495695 7.574745 1.782440 1.797461 0.000000 4.848922 10.165611 10.225972 2.123183 7.152175 7.138227 6.099606 8.400216 8.355075 7.555755 7.959557 6.586775 8.745082 3.884731 2.700286 8.745851 3.400633 1.104118 10.753664 12.249755 6.233357 9.269237 9.292520 8.555541 8.348206 6.907272 7.792490 8.540608 6.089537 4.542611 3.824522 2.311339 3.398223 8.299077 9.715131 9.060218 3.665677 3.805916 4.234995 0.000000 5.187105 10.758333 11.177635 2.180956 7.361057 7.519255 6.554496 8.860836 8.306981 7.988949 8.595674 7.179775 9.319137 4.304196 2.829970 9.465718 2.798557 1.119488 11.537199 12.989345 6.326057 9.687589 9.338669 8.395373 8.136496 7.556157 8.099819 9.037657 6.733160 4.721308 4.669554 2.851361 2.951147 8.997152 10.327449 9.957077 3.132337 2.668025 3.819106 1.800640 0.000000 5.755958 10.988899 11.186738 2.118806 8.297100 8.149728 6.973857 9.377525 9.370204 8.931577 8.643580 7.266852 9.584134 4.530852 3.414619 9.256433 2.667479 1.105054 11.645719 13.109490 7.362078 10.314442 10.330960 9.624529 9.172285 8.376727 9.215852 9.906464 6.587503 4.796971 4.567139 3.571530 3.961397 8.630747 10.160308 9.672712 2.421924 3.095936 3.666239 1.785948 1.797271 0.000000 8.201995 2.649396 3.176902 11.329418 7.596764 6.390063 6.795763 5.054702 7.754138 7.932520 4.655161 6.061044 4.031365 8.929437 10.404134 4.282768 11.622204 12.632701 2.157991 1.103823 8.484503 5.001662 7.075259 8.771839 7.805001 8.124113 8.922168 7.256622 6.732032 8.763644 8.789835 10.677395 10.644927 5.261966 3.574580 4.160948 12.331647 12.180450 10.750951 12.562874 13.224485 13.289385 0.000000 8.660743 3.339358 2.633555 11.821977 7.932292 6.812953 7.280820 5.492836 8.280240 7.925095 5.274820 6.622677 4.597059 9.423321 10.860879 4.980613 12.317672 13.015694 2.149963 1.099289 8.859021 5.354384 7.571496 9.229560 8.553518 7.974927 8.900479 7.144511 7.309121 9.446842 9.134425 10.963239 11.203614 6.004854 4.601078 4.486711 13.026238 12.931193 11.544827 12.793777 13.648310 13.693273 1.803034 0.000000 8.139506 2.641331 3.180547 11.569712 6.966827 6.017733 6.753761 4.611992 7.028919 7.048700 5.059994 6.352291 4.016245 9.099497 10.476159 5.173305 11.995279 12.787829 2.157039 1.103643 7.973013 4.211317 6.199559 7.939737 7.283468 7.334544 7.945231 6.205534 7.213135 9.108642 9.016071 10.611468 10.645320 6.254824 4.708479 5.023098 12.805831 12.470517 11.211815 12.632816 13.293121 13.553435 1.776536 1.803105 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H25NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.736863"
                                 y3="0.492396"
                                 z3="0.02837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.797868"
                                 y3="-0.395367"
                                 z3="-0.586819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.171584"
                                 y3="-1.307774"
                                 z3="1.545118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.118413"
                                 y3="-1.073518"
                                 z3="0.237037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.029714"
                                 y3="2.761123"
                                 z3="-0.063631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.505682"
                                 y3="1.331193"
                                 z3="-0.167252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.36526"
                                 y3="0.203349"
                                 z3="-0.111148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.886623"
                                 y3="1.071216"
                                 z3="-0.297457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.417398"
                                 y3="3.636716"
                                 z3="-1.263136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.391389"
                                 y3="3.411128"
                                 z3="1.282895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.528281"
                                 y3="-1.370374"
                                 z3="-0.327022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.141038"
                                 y3="-1.116496"
                                 z3="-0.196438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.37974"
                                 y3="-0.244103"
                                 z3="-0.368546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.681451"
                                 y3="-0.635172"
                                 z3="0.083562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.076685"
                                 y3="-0.02063"
                                 z3="0.266175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.06039"
                                 y3="-2.786394"
                                 z3="-0.413195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.481475"
                                 y3="-1.491634"
                                 z3="-1.132983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.309425"
                                 y3="-0.734718"
                                 z3="1.042157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.609643"
                                 y3="-0.932093"
                                 z3="0.441015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.048716"
                                 y3="-0.9661"
                                 z3="-0.025605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.132259"
                                 y3="2.701299"
                                 z3="-0.077966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.600907"
                                 y3="1.899742"
                                 z3="-0.346766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.516625"
                                 y3="3.758196"
                                 z3="-1.28991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.028135"
                                 y3="4.646247"
                                 z3="-1.18794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.102449"
                                 y3="3.190116"
                                 z3="-2.223483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.039379"
                                 y3="2.811323"
                                 z3="2.141212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.034287"
                                 y3="4.428342"
                                 z3="1.37207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.492079"
                                 y3="3.494455"
                                 z3="1.357027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.537349"
                                 y3="-1.974061"
                                 z3="-0.15829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.617098"
                                 y3="-1.22306"
                                 z3="-0.854719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.444889"
                                 y3="-1.299323"
                                 z3="0.937369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.105932"
                                 y3="0.486503"
                                 z3="1.247109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.234671"
                                 y3="0.765052"
                                 z3="-0.512562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.247872"
                                 y3="-3.502825"
                                 z3="-0.621164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.819151"
                                 y3="-2.883695"
                                 z3="-1.211151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.543672"
                                 y3="-3.07831"
                                 z3="0.537596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.168072"
                                 y3="-2.355679"
                                 z3="-1.086856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.982574"
                                 y3="-0.679608"
                                 z3="-1.719134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.583339"
                                 y3="-1.80754"
                                 z3="-1.691221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.009952"
                                 y3="-0.522244"
                                 z3="2.083429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.87468"
                                 y3="0.150371"
                                 z3="0.654395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.000767"
                                 y3="-1.596675"
                                 z3="1.057031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.138634"
                                 y3="-1.586857"
                                 z3="-0.933901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.687699"
                                 y3="-1.374355"
                                 z3="0.7703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.384378"
                                 y3="0.051102"
                                 z3="-0.291421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 25 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,16,20,17,18,15,14,12,8,5,11,19,6,13,7,4,3,1,2/E:(1,2)(5,6)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:45OOO1NCC3C3C3CCC3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s6;s5;s5;;s7s11;s2s8s11;s1;s4s14;s11;s4;s4;s2s3;s19;s5;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5172064 0.1432345 0.1206754</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= 14535 NPrTT= 72885 LenC2= 12236 LenP2D= 37761.</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= 250 RedAO= T EigKep= 3.16D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 238 238 238 240 240 MxSgAt= 45 MxSgA2= 45.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-903.482612378618</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.486818656376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004206277758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.723653244803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236834588427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.016136599730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.707516645072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.866863604310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.850727004579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.921804337628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054940733318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925090715116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003286377488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925199353592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108638476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925219697875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020344283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925352589949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132892073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925352357389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000232560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925352926705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000569315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925353055177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925353106733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925353108465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925353108634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925353108624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-903.925353108607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-903.925353109</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.994115611928e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.210525950422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.855348276164e+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=500327060.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209560 IEndB=      209560 NGot=   939524096 MDV=   447103537</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103537 LenY=   447040596</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=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523392 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=500130705.</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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.27D+02 9.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.24D+02 2.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 2.50D-01 4.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.04D-04 6.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 8.04D-09 1.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 8.35D-13 1.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 6.11D-16 2.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 618 with 138 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 198.01 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">254.946 -7.854 199.306 -3.639 0.484 139.792</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">381.675 -10.446 342.422 -13.561 -9.211 244.256</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">PT3817.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-11T20:52:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.80553 -18.78647 -18.76180 -13.99548 -10.03228 -9.95817 -9.95233 -9.94955 -9.92399 -9.91732 -9.91455 -9.91395 -9.90892 -9.90646 -9.90131 -9.90116 -9.89832 -9.88813 -9.87687 -9.87554 -1.00679 -0.96222 -0.93573 -0.84001 -0.78064 -0.72831 -0.70231 -0.69112 -0.67830 -0.65362 -0.64006 -0.62003 -0.60564 -0.59535 -0.55581 -0.55200 -0.52528 -0.51768 -0.48323 -0.46364 -0.44869 -0.44013 -0.43687 -0.41715 -0.41365 -0.40582 -0.40442 -0.39763 -0.38771 -0.38229 -0.38038 -0.37275 -0.36712 -0.35866 -0.35511 -0.35289 -0.34845 -0.34275 -0.33427 -0.33310 -0.33030 -0.32786 -0.32386 -0.32200 -0.31467 -0.30301 -0.29748 -0.28795 -0.27973 -0.26889 -0.26511 -0.25555 -0.22816 -0.21317 -0.18320 -0.16550</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.04816 -0.03193 -0.01861 0.04370 0.06526 0.07422 0.08842 0.09343 0.10100 0.10341 0.10502 0.11114 0.11328 0.12196 0.12386 0.12584 0.13164 0.13407 0.13660 0.14068 0.14586 0.15598 0.15645 0.15923 0.16362 0.16885 0.17493 0.17624 0.17844 0.18278 0.18468 0.18620 0.19462 0.19687 0.19786 0.20275 0.20699 0.21310 0.21529 0.21731 0.22524 0.22910 0.23637 0.24297 0.24425 0.25083 0.25642 0.26847 0.27196 0.27342 0.28034 0.28587 0.29199 0.29853 0.30255 0.30510 0.31476 0.32260 0.33110 0.33704 0.34545 0.35066 0.35344 0.35449 0.36068 0.37269 0.37504 0.37957 0.38590 0.38986 0.40206 0.40339 0.41286 0.41823 0.42656 0.43662 0.44437 0.44774 0.45773 0.46151 0.47587 0.48018 0.49604 0.50001 0.50646 0.51364 0.54742 0.56954 0.57318 0.58593 0.59415 0.61467 0.63054 0.64515 0.64581 0.65214 0.70130 0.71313 0.72351 0.73686 0.77128 0.77492 0.79755 0.83553 0.84256 0.84730 0.86508 0.87259 0.88422 0.90395 0.92103 0.92410 0.92891 0.93395 0.94978 0.96337 0.97435 0.98871 0.99073 1.00733 1.02049 1.04443 1.04858 1.05599 1.07089 1.07502 1.08106 1.08827 1.09843 1.10605 1.11552 1.12308 1.12982 1.13822 1.14899 1.15269 1.15890 1.18528 1.19365 1.20825 1.21860 1.23669 1.25461 1.26241 1.28955 1.32671 1.35593 1.38116 1.39857 1.45687 1.50978 1.67403 1.74010 1.83937 22.32153 22.37484 22.49814 22.54135 22.55145 22.58487 22.58794 22.60800 22.62308 22.63339 22.64173 22.64809 22.69228 22.71910 22.73692 22.82175 31.51162 41.53253 41.54112 41.58235</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.277067 -0.297940 -0.219152 -0.094791 -0.230222 0.448652 0.142754 -0.568878 -0.701439 -0.694426 0.376462 -0.560062 0.238480 -0.275627 -0.384507 -0.824778 -0.613927 -0.615030 0.242854 -0.748843 0.253176 0.252256 0.206959 0.211688 0.226773 0.229966 0.209279 0.211426 0.254261 0.204389 0.223365 0.224490 0.201350 0.222852 0.229430 0.267390 0.226816 0.192747 0.220291 0.229863 0.190437 0.222410 0.249302 0.246057 0.250511</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.277067 -0.297940 -0.219152 -0.094791 0.022954 0.448652 0.142754 -0.316621 -0.056019 -0.043755 0.376462 -0.305801 0.238480 0.152126 0.041333 -0.105105 0.025928 0.027680 0.242854 -0.002972</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">-6.41987515e-01 -5.79347518e-02 -6.93877937e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.54945692e+02 -7.85373208e+00 1.99306466e+02 -3.63891732e+00 4.83631179e-01 1.39792048e+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">-20.7356 -7.9637 -4.7395 -0.0005 0.0002 0.0009 4.4677 13.5114 25.7033</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="129">-20.7027 12.1562 25.6541 28.6343 41.0557 52.4758 63.2405 78.1191 94.0117 108.8344 126.1849 138.0818 150.9843 169.9290 192.5752 210.2256 215.3619 216.5803 225.5975 241.2030 247.8509 269.0329 289.0800 318.7387 328.2426 337.6278 379.6777 413.8990 420.5533 431.1891 461.7238 488.9318 503.4669 524.2086 558.8914 593.8649 597.8615 644.1449 704.6849 728.4720 744.3533 767.2673 812.4868 828.8038 856.2980 863.0767 886.2459 905.2899 919.5490 954.4351 967.1850 989.3376 1008.9596 1031.8732 1034.4988 1038.7727 1039.7693 1048.2363 1062.6520 1088.0762 1093.7403 1099.1503 1114.8224 1129.0989 1138.4193 1160.4855 1165.3067 1183.5738 1195.5857 1249.0858 1252.2690 1268.0914 1284.8727 1292.7310 1320.4279 1324.2570 1336.5885 1374.7746 1381.1804 1383.6592 1389.3406 1394.7718 1395.6355 1399.1038 1420.2749 1443.3037 1452.6763 1453.0122 1460.6399 1462.9065 1466.4146 1467.3339 1468.8798 1471.6147 1476.3914 1480.0801 1482.4262 1483.7097 1485.7791 1486.7269 1501.7828 1586.1101 1621.3771 1670.6438 2854.7889 2864.1739 2891.9339 2966.4288 2971.5860 2974.7966 2980.8752 3008.3697 3022.1963 3026.9220 3029.5553 3030.0961 3055.1483 3063.0623 3063.3248 3073.6969 3076.4353 3080.5963 3081.7715 3084.9783 3088.1652 3096.2706 3143.3960 3149.0135 3152.7978</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">2.6316 2.6131 3.3526 1.2603 5.5970 3.7546 3.7966 2.5901 2.9536 3.8530 1.9532 1.2567 2.8777 3.8510 2.2578 1.9851 1.3027 1.2406 2.9793 1.3043 1.1498 2.8071 3.1437 4.4879 3.4934 3.0883 2.5904 2.8718 3.2226 2.7913 3.3299 3.4002 3.5094 4.4831 3.0878 4.3114 5.1298 4.8267 5.1838 5.9481 3.0333 4.0219 1.6853 2.1958 1.4579 4.2678 2.6695 1.5604 1.1990 1.4245 5.5627 1.9839 1.5378 2.3752 1.5888 1.7006 2.3080 1.5218 1.6170 1.4252 2.1063 2.1389 2.7257 3.3625 1.4417 2.1981 1.4281 3.0928 1.8979 1.7188 1.5348 2.5047 2.9721 1.3549 1.6487 1.3158 1.5187 1.2091 1.5315 2.0017 1.4942 1.3889 2.0033 1.6316 1.1440 1.1640 1.0545 1.0527 1.0461 1.0541 1.0463 1.0552 1.0657 1.1054 1.0638 1.0554 1.1701 1.1138 1.0598 1.0743 2.4020 7.0642 7.4842 9.8348 1.0565 1.0577 1.0689 1.0564 1.0348 1.0353 1.0364 1.0367 1.0732 1.0792 1.0925 1.0856 1.0976 1.0977 1.0999 1.0981 1.1004 1.1008 1.0990 1.1006 1.0995 1.0973 1.1012 1.0907 1.0908</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0007 0.0002 0.0013 0.0006 0.0056 0.0061 0.0089 0.0093 0.0154 0.0269 0.0183 0.0141 0.0387 0.0655 0.0493 0.0517 0.0356 0.0343 0.0893 0.0447 0.0416 0.1197 0.1548 0.2686 0.2218 0.2074 0.2200 0.2899 0.3358 0.3058 0.4183 0.4789 0.5241 0.7258 0.5683 0.8959 1.0803 1.1800 1.5167 1.8597 0.9902 1.3950 0.6555 0.8887 0.6298 1.8731 1.2354 0.7535 0.5973 0.7645 3.0659 1.1441 0.9224 1.4900 1.0018 1.0812 1.4701 0.9852 1.0758 0.9941 1.4846 1.5225 1.9959 2.5256 1.1009 1.7441 1.1426 2.5526 1.5984 1.5800 1.4181 2.3731 2.8909 1.3341 1.6936 1.3595 1.5986 1.3464 1.7213 2.2579 1.6993 1.5920 2.2990 1.8817 1.3596 1.4286 1.3111 1.3095 1.3149 1.3291 1.3256 1.3386 1.3547 1.4105 1.3662 1.3622 1.5150 1.4446 1.3785 1.3991 3.1918 10.4707 11.5921 16.1727 5.0731 5.1121 5.2670 5.4768 5.3837 5.3982 5.4259 5.5277 5.7755 5.8258 5.9078 5.8726 6.0360 6.0680 6.0813 6.1125 6.1360 6.1549 6.1498 6.1714 6.1778 6.1980 6.4110 6.3723 6.3886</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
