<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070143</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-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="-3.5318"
                        y3="-0.2556"
                        z3="-0.7646"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.7485"
                        y3="-0.1664"
                        z3="0.7305"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1568"
                        y3="-1.4521"
                        z3="-0.6519"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2025"
                        y3="-1.4713"
                        z3="0.4698"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0228"
                        y3="-0.5897"
                        z3="-0.3527"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0138"
                        y3="0.7560"
                        z3="-0.7194"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.1349"
                        y3="-1.1291"
                        z3="0.2936"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1171"
                        y3="1.5624"
                        z3="-0.4398"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.2381"
                        y3="-0.3226"
                        z3="0.5733"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8727"
                        y3="0.3336"
                        z3="0.0881"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2293"
                        y3="1.0231"
                        z3="0.2067"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2436"
                        y3="1.7118"
                        z3="0.5663"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.1782"
                        y3="-2.4795"
                        z3="-0.8440"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6249"
                        y3="-1.1181"
                        z3="-1.5874"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.0168"
                        y3="-2.1522"
                        z3="0.1990"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7588"
                        y3="-1.8290"
                        z3="1.4054"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2819"
                        y3="0.4102"
                        z3="1.4248"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1554"
                        y3="1.1895"
                        z3="-1.2256"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1534"
                        y3="-2.1755"
                        z3="0.5864"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.1104"
                        y3="2.6102"
                        z3="-0.7256"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.1039"
                        y3="-0.7424"
                        z3="1.0771"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.0882"
                        y3="1.6510"
                        z3="0.4246"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.9852"
                        y3="2.1486"
                        z3="-0.1082"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.6654"
                        y3="1.6468"
                        z3="1.5729"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3612"
                        y3="2.3581"
                        z3="0.5815"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</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/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,6,7,3,4,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s2;s8s9;s10;s3;s3;s4;s4;s2;s6;s7;s8;s9;s11;s12;s12;s12;/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-19167.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=000070143.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070143</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 12 12 12 12 12 12 12 12 12 12 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="25">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 0 0 0 0 0 0 0 0 0 0 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="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 4 10 17 4 5 13 14 15 16 6 7 8 18 9 19 11 20 11 21 12 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2283 1.4383 1.388 1.016 1.5336 1.4915 1.0976 1.0981 1.0955 1.0955 1.3948 1.3948 1.3949 1.0867 1.3949 1.0868 1.3949 1.0861 1.3948 1.0861 1.5052 1.086 1.0935 1.0933 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 10 4 4 4 5 5 13 2 2 2 3 3 15 3 3 6 5 5 8 5 5 9 6 6 11 7 7 11 1 1 2 8 8 9 10 10 10 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">10 17 17 5 13 14 13 14 14 3 15 16 15 16 16 6 7 7 8 18 18 9 19 19 11 20 20 11 21 21 2 12 12 9 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">123.3934 117.6712 118.9351 113.5632 108.9293 109.6483 109.5694 109.3997 105.4095 112.3359 109.0582 107.1678 109.5006 110.6441 108.0128 119.9999 119.9948 120.0054 119.9972 120.8248 119.1779 119.9941 120.7161 119.2897 120.0027 120.0065 119.9909 120.0097 119.9993 119.991 125.6708 121.8397 112.481 119.991 120.0025 120.0065 109.688 109.4583 110.2807 109.2691 108.6413 109.4838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 10 10 17 17 17 4 4 17 17 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 3 3 7 7 3 3 6 6 5 5 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 1 2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">4 4 4 4 4 4 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">3 15 16 3 15 16 1 12 1 12 2 15 16 2 15 16 2 15 16 6 7 6 7 6 7 8 18 8 18 9 19 9 19 11 20 11 20 11 21 11 21 9 22 9 22 8 22 8 22 23 24 25 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">90.0053 -31.5796 -148.2684 -90.2157 148.1995 31.5107 -0.0116 178.9399 -179.788 -0.8365 60.8784 -177.7898 -58.8444 -176.7183 -55.3865 63.559 -61.8384 59.4935 178.4389 -90.0063 90.0039 147.945 -32.0449 32.8473 -147.1426 -179.9872 -0.1375 0.0027 179.8523 179.9944 -0.1447 0.0046 179.8655 -0.0103 179.9776 -179.8624 0.1254 -0.0042 179.9636 -179.867 0.1007 0.0107 -179.9853 -179.9772 0.0268 -0.0035 179.9926 -179.9712 0.0248 -13.3487 106.5284 -132.9623 167.6539 -72.469 48.0403</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4851 NPrTT= 24601 LenC2= 4576 LenP2D= 15912.</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= 146 RedAO= T EigKep= 9.89D-04 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 16 out of a maximum of 132</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="69">0.00065 0.00188 0.00344 0.00730 0.00987 0.01647 0.01903 0.02117 0.02153 0.02156 0.02157 0.02158 0.02161 0.02162 0.02168 0.04194 0.04251 0.04378 0.05469 0.05596 0.06679 0.07162 0.09114 0.09667 0.12628 0.13017 0.15861 0.15981 0.15999 0.16000 0.16006 0.16105 0.16168 0.16211 0.16458 0.21377 0.21830 0.22000 0.22014 0.22268 0.23534 0.24748 0.25209 0.26554 0.28757 0.32311 0.33512 0.33954 0.33995 0.34201 0.34269 0.34393 0.34585 0.34629 0.35192 0.35238 0.35266 0.35272 0.35491 0.40487 0.42173 0.42507 0.45221 0.46301 0.46406 0.46523 0.47845 0.49587 0.80274</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.52323387D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00039907 0.00000007</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">2.39894 2.77531 2.62344 1.93076 2.94188 2.87683 2.09222 2.08853 2.08590 2.09364 2.68302 2.68429 2.67358 2.07307 2.66936 2.07412 2.67144 2.07123 2.67411 2.07110 2.88688 2.07059 2.08491 2.08620 2.08626 2.14041 2.05805 2.08364 1.96629 1.87529 1.89144 1.92356 1.92957 1.87453 1.96634 1.85561 1.91449 1.92409 1.91062 1.89074 2.11201 2.10535 2.06523 2.11050 2.08166 2.09090 2.11099 2.08361 2.08855 2.09661 2.09186 2.09469 2.09709 2.09257 2.09350 2.13789 2.13213 2.01315 2.08594 2.09881 2.09841 1.90218 1.90254 1.98283 1.87028 1.90328 1.89948 2.03656 -0.07282 -2.11358 -1.05476 3.11904 1.07828 0.01869 -3.13064 3.10930 -0.04002 1.06445 3.13420 -1.07077 -3.09680 -1.02705 1.05117 -1.07629 0.99346 3.07168 -1.71478 1.38918 2.47410 -0.70512 0.40442 -2.77481 3.10346 -0.05497 -0.00134 3.12340 -3.10383 0.04805 0.00112 -3.13018 -0.00058 3.13398 -3.12523 0.00932 0.00102 -3.13390 3.13229 -0.00263 0.00272 3.13665 -3.13181 0.00211 -0.00294 -3.13687 3.13197 -0.00195 -0.95366 1.08225 -3.07960 2.19564 -2.05164 0.06969</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">-0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">-0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00003 -0.00005 -0.00005 0.00012 0.00011 0.00010 0.00001 -0.00004 -0.00015 -0.00019 -0.00006 -0.00003 -0.00005 -0.00009 -0.00006 -0.00009 -0.00008 -0.00006 -0.00008 0.00049 0.00047 0.00054 0.00052 0.00052 0.00050 -0.00004 -0.00008 -0.00001 -0.00005 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00011 0.00006 0.00006 0.00016 0.00011 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00011 0.00010 0.00010 0.00004 0.00003 0.00003 0.00000 0.00010 0.00008 0.00017 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00006 0.00006 0.00005 0.00008 0.00011 0.00005 0.00008 0.00004 0.00008 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00005 -0.00011 -0.00015 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">-0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00005 0.00005 0.00000 0.00008 0.00006 0.00005 0.00016 0.00014 0.00013 0.00001 0.00006 -0.00007 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00006 -0.00002 0.00000 -0.00003 0.00057 0.00058 0.00059 0.00060 0.00057 0.00058 -0.00003 -0.00005 -0.00003 -0.00006 0.00003 0.00003 0.00003 0.00004 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00009 0.00001 0.00001 0.00004 -0.00004 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">2.39893 2.77528 2.62346 1.93076 2.94187 2.87686 2.09222 2.08853 2.08591 2.09365 2.68302 2.68429 2.67357 2.07307 2.66936 2.07412 2.67144 2.07123 2.67411 2.07110 2.88689 2.07060 2.08491 2.08621 2.08625 2.14041 2.05808 2.08361 1.96628 1.87528 1.89145 1.92356 1.92955 1.87456 1.96639 1.85560 1.91449 1.92408 1.91057 1.89076 2.11201 2.10536 2.06523 2.11050 2.08166 2.09090 2.11099 2.08360 2.08855 2.09662 2.09186 2.09469 2.09709 2.09256 2.09351 2.13790 2.13211 2.01314 2.08594 2.09881 2.09841 1.90217 1.90250 1.98286 1.87023 1.90334 1.89948 2.03664 -0.07276 -2.11354 -1.05460 3.11918 1.07840 0.01870 -3.13058 3.10923 -0.04004 1.06441 3.13418 -1.07081 -3.09686 -1.02709 1.05111 -1.07631 0.99346 3.07166 -1.71421 1.38976 2.47469 -0.70452 0.40499 -2.77423 3.10344 -0.05503 -0.00138 3.12334 -3.10381 0.04809 0.00115 -3.13014 -0.00057 3.13397 -3.12520 0.00934 0.00101 -3.13390 3.13228 -0.00264 0.00275 3.13663 -3.13178 0.00210 -0.00297 -3.13685 3.13194 -0.00194 -0.95356 1.08226 -3.07960 2.19569 -2.05168 0.06965</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">0.000010 0.000002 0.001386 0.000399</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">-4.122425e-09</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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 4 10 17 4 5 13 14 15 16 6 7 8 18 9 19 11 20 11 21 12 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.2695 1.4686 1.3883 1.0217 1.5568 1.5224 1.1072 1.1052 1.1038 1.1079 1.4198 1.4205 1.4148 1.097 1.4126 1.0976 1.4137 1.096 1.4151 1.096 1.5277 1.0957 1.1033 1.104 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 10 4 4 4 5 5 13 2 2 2 3 3 15 3 3 6 5 5 8 5 5 9 6 6 11 7 7 11 1 1 2 8 8 9 10 10 10 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">10 17 17 5 13 14 13 14 14 3 15 16 15 16 16 6 7 7 8 18 18 9 19 19 11 20 20 11 21 21 2 12 12 9 22 22 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">122.6366 117.9178 119.3838 112.6604 107.4463 108.3713 110.2122 110.5561 107.4027 112.6629 106.3186 109.6919 110.242 109.4706 108.3317 121.0094 120.6276 118.3289 120.923 119.2705 119.7995 120.9507 119.3818 119.6649 120.1271 119.855 120.0166 120.1545 119.8955 119.9489 122.4918 122.1618 115.3448 119.5156 120.2531 120.2298 108.9867 109.0077 113.6075 107.1591 109.05 108.832</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">10 10 10 17 17 17 4 4 17 17 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 3 3 7 7 3 3 6 6 5 5 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 1 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">4 4 4 4 4 4 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">3 15 16 3 15 16 1 12 1 12 2 15 16 2 15 16 2 15 16 6 7 6 7 6 7 8 18 8 18 9 19 9 19 11 20 11 20 11 21 11 21 9 22 9 22 8 22 8 22 23 24 25 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">116.6863 -4.1723 -121.0995 -60.4334 178.708 61.7808 1.0708 -179.3723 178.1499 -2.2932 60.9884 179.5764 -61.3504 -177.4336 -58.8457 60.2275 -61.6666 56.9213 175.9945 -98.2498 79.5942 141.7554 -40.4006 23.1713 -158.9847 177.8154 -3.1498 -0.0769 178.9578 -177.8364 2.7533 0.0643 -179.346 -0.033 179.5636 -179.0626 0.5339 0.0583 -179.5593 179.4669 -0.1507 0.1561 179.7166 -179.4398 0.1207 -0.1687 -179.7292 179.4486 -0.1119 -54.6404 62.0082 -176.4483 125.8011 -117.5502</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.5318"
                                 y3="-0.2556"
                                 z3="-0.7646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.7485"
                                 y3="-0.1664"
                                 z3="0.7305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.1568"
                                 y3="-1.4521"
                                 z3="-0.6519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.2025"
                                 y3="-1.4713"
                                 z3="0.4698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.0228"
                                 y3="-0.5897"
                                 z3="-0.3527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.0138"
                                 y3="0.7560"
                                 z3="-0.7194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.1349"
                                 y3="-1.1291"
                                 z3="0.2936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1171"
                                 y3="1.5624"
                                 z3="-0.4398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.2381"
                                 y3="-0.3226"
                                 z3="0.5733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.8727"
                                 y3="0.3336"
                                 z3="0.0881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.2293"
                                 y3="1.0231"
                                 z3="0.2067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2436"
                                 y3="1.7118"
                                 z3="0.5663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.1782"
                                 y3="-2.4795"
                                 z3="-0.8440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.6249"
                                 y3="-1.1181"
                                 z3="-1.5874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.0168"
                                 y3="-2.1522"
                                 z3="0.1990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.7588"
                                 y3="-1.8290"
                                 z3="1.4054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.2819"
                                 y3="0.4102"
                                 z3="1.4248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.1554"
                                 y3="1.1895"
                                 z3="-1.2256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.1534"
                                 y3="-2.1755"
                                 z3="0.5864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.1104"
                                 y3="2.6102"
                                 z3="-0.7256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.1039"
                                 y3="-0.7424"
                                 z3="1.0771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.0882"
                                 y3="1.6510"
                                 z3="0.4246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.9852"
                                 y3="2.1486"
                                 z3="-0.1082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.6654"
                                 y3="1.6468"
                                 z3="1.5729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.3612"
                                 y3="2.3581"
                                 z3="0.5815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,6,7,3,4,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s2;s8s9;s10;s3;s3;s4;s4;s2;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.328828 0.000000 3.582588 2.469324 0.000000 2.902983 1.438348 1.533645 0.000000 4.585375 3.005430 1.491546 2.530945 0.000000 4.657022 3.253204 2.500113 3.359620 1.394797 0.000000 5.830461 4.024732 2.500038 3.359522 1.394784 2.415913 0.000000 5.943121 4.393315 3.781907 4.588077 2.415908 1.394894 2.789689 0.000000 6.901160 4.991522 3.781829 4.587936 2.415859 2.789617 1.394892 2.415831 0.000000 1.228278 1.387985 3.333532 2.488559 4.027618 3.991912 5.220898 5.165920 6.165054 0.000000 6.949170 5.144684 4.281294 5.092357 2.789748 2.416080 2.416036 1.394918 1.394769 6.141977 0.000000 2.392701 2.406225 4.585042 3.782529 4.933927 4.548850 6.088788 5.456341 6.793472 1.505217 6.519360 0.000000 4.326215 3.397301 1.097578 2.156124 2.127456 3.343982 2.635600 4.501074 4.002992 4.253273 4.762498 5.591481 0.000000 3.141811 2.746065 1.098105 2.165743 2.125701 2.636477 3.339877 4.002578 4.497134 3.157109 4.760083 4.416373 1.746718 0.000000 2.611674 2.073133 2.161891 1.095464 3.461928 4.299491 4.276949 5.594233 5.576873 2.631362 6.132223 4.070681 2.452142 2.489573 0.000000 3.856685 2.049203 2.176451 1.095521 2.793005 3.786702 3.177965 4.814266 4.351648 3.298589 5.047405 4.406312 2.522086 3.078987 1.772688 0.000000 3.209176 1.015990 3.007772 2.111486 3.077491 3.160286 3.914534 4.044441 4.657515 2.079250 4.712785 2.505883 3.953443 3.441032 2.934034 2.299571 0.000000 3.987014 3.047889 2.721149 3.434841 2.163305 1.086743 3.406214 2.145880 3.876277 3.409950 3.395296 3.877745 3.688862 2.462678 4.232599 4.107221 3.114123 0.000000 6.150831 4.391136 2.719139 3.430970 2.162158 3.405509 1.086751 3.876377 2.147087 5.639642 3.395994 6.651249 2.457616 3.682723 4.188220 3.044952 4.380644 4.312606 0.000000 6.328408 4.972006 4.652731 5.391005 3.400189 2.154212 3.875788 1.086099 3.400024 5.538619 2.154068 5.580452 5.445407 4.703699 6.369389 5.699120 4.579511 2.467876 4.962471 0.000000 7.869736 5.890882 4.652599 5.390546 3.400121 3.875736 2.154152 3.400068 1.086120 7.128032 2.153953 7.763361 4.703112 5.440796 6.342047 4.993429 5.518716 4.962390 2.469618 4.296940 0.000000 7.944414 6.120750 5.367318 6.143477 3.875772 3.400249 3.400220 2.154129 2.154038 7.092454 1.086024 7.333421 5.827390 5.824892 7.196266 6.046964 5.601603 4.289879 4.290889 2.480870 2.480800 0.000000 2.533103 3.326480 5.283682 4.602302 5.712979 5.225218 6.954163 6.139353 7.664681 2.137853 7.308551 1.093488 6.268541 4.914364 4.739816 5.340594 3.560892 4.394659 7.540737 6.144151 8.671583 8.106249 0.000000 3.016767 2.769808 5.182971 4.123743 5.539773 5.286121 6.556349 6.123348 7.248176 2.134830 7.056372 1.093336 6.135228 5.184285 4.363242 4.534045 2.689272 4.758071 7.031472 6.290557 8.143471 7.838171 1.783304 0.000000 3.164446 2.602057 4.571464 4.002420 4.584071 3.955969 5.697224 4.661691 6.207929 2.145618 5.759895 1.093876 5.646501 4.450037 4.539573 4.558322 2.381251 3.311270 6.398060 4.665541 7.187227 6.489944 1.776781 1.785990 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9323778 0.5002986 0.4372274</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.90375 -9.90349 -9.90213 -9.90143 -9.90026 -9.89397 -9.89154 -0.95914 -0.85055 -0.78948 -0.72211 -0.68401 -0.68168 -0.64586 -0.58490 -0.55179 -0.53868 -0.51980 -0.46656 -0.45698 -0.42288 -0.41462 -0.40985 -0.40329 -0.38670 -0.37977 -0.37477 -0.35530 -0.34515 -0.33488 -0.32642 -0.32051 -0.31247 -0.29890 -0.29081 -0.23210 -0.22577 -0.21125 -0.19857</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.03760 -0.03452 -0.00787 0.05256 0.09262 0.09380 0.10507 0.11093 0.11778 0.13167 0.13268 0.14015 0.14518 0.15589 0.16249 0.16620 0.17371 0.18153 0.18620 0.19332 0.21464 0.22472 0.23403 0.24805 0.25277 0.26038 0.26774 0.27640 0.28920 0.29502 0.31499 0.31564 0.32877 0.33700 0.35420 0.36329 0.37138 0.37500 0.37665 0.38362 0.39546 0.40690 0.41362 0.41594 0.43494 0.44973 0.45737 0.47015 0.49851 0.50284 0.53822 0.55097 0.56389 0.59696 0.61580 0.62734 0.63630 0.65182 0.65552 0.66746 0.70073 0.74807 0.75565 0.77749 0.80496 0.84864 0.86336 0.89560 0.91299 0.91785 0.94574 0.96460 0.98168 1.02925 1.05143 1.05670 1.08323 1.11067 1.12124 1.12651 1.13855 1.16018 1.16719 1.24153 1.28272 1.30571 1.35419 1.45929 1.50572 1.66831 22.30690 22.40652 22.51730 22.56021 22.58019 22.62798 22.65097 22.68713 22.69118 22.80240 31.47566 41.55662</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  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="146">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">1.13245 0.85926 0.97141 0.83658 1.13824 1.22654 1.04227 0.35564 0.37879 0.29638 1.15914 0.83121 0.82585 0.67491 1.04356 1.00087 1.08369 0.22985 0.16632 0.32141 1.17421 0.81414 0.72448 0.67310 0.88606 0.92038 0.89975 0.10069 0.19901 0.16241 1.17427 0.81428 0.73600 0.60278 0.92286 0.81455 0.92289 0.14791 0.09739 0.16696 1.17436 0.81396 0.75944 0.34925 0.89774 0.91522 0.79544 -0.12302 -0.18480 0.10765 1.17436 0.81401 0.75346 0.52597 0.91212 0.91662 0.80614 0.19412 0.07760 0.24315 1.17435 0.81402 0.75221 0.53075 0.90036 0.93230 0.80375 0.07582 0.22509 0.22189 1.17438 0.81411 0.75627 0.50463 0.89676 0.93545 0.79232 0.00001 0.16786 0.19433 1.17438 0.81412 0.75669 0.50173 0.91209 0.91647 0.79586 0.13971 -0.00533 0.22300 1.17452 0.81424 0.79503 0.19992 0.81212 0.89050 0.80003 0.10182 0.08919 0.10476 1.17438 0.81415 0.75509 0.51577 0.91077 0.91855 0.79788 0.12680 0.04309 0.19074 1.17415 0.81427 0.72831 0.70164 0.93737 0.88501 0.93802 0.22195 0.15581 0.24023 0.51640 0.26725 0.51436 0.24049 0.51352 0.22903 0.51992 0.25902 0.49912 0.18306 0.52024 0.22790 0.52101 0.23822 0.52098 0.24739 0.52093 0.24830 0.52056 0.24591 0.50839 0.23110 0.50977 0.24840 0.51205 0.26399</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4775 0.9431 2.7352</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8090</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.3219 -64.0376 -72.6573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3850 -4.8456 -1.6456</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.3163 8.9680 0.3483 -4.3850 -4.8456 -1.6456</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">80.5178 -4.3779 -0.4496 5.0210 21.5548 37.2663 -0.4162 -0.3895 -2.7167 -2.3642</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2676.3869 -626.1924 -237.9501 -31.9038 -34.0867 30.8686 -14.4966 -4.1138 0.8146 -491.6160 -491.3832 -150.0969 -13.3703 4.5395 -3.7803</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="-3.91215"
                                 y3="-0.591321"
                                 z3="-0.013775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.720226"
                                 y3="-0.096234"
                                 z3="0.604766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.121525"
                                 y3="-1.430426"
                                 z3="-0.811712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.192582"
                                 y3="-1.436481"
                                 z3="0.318049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.095176"
                                 y3="-0.584946"
                                 z3="-0.4619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.224539"
                                 y3="0.744759"
                                 z3="-0.942481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.108845"
                                 y3="-1.09434"
                                 z3="0.392916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.333537"
                                 y3="1.54454"
                                 z3="-0.57899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.218038"
                                 y3="-0.299678"
                                 z3="0.758355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.052404"
                                 y3="0.241653"
                                 z3="0.408764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.333624"
                                 y3="1.02507"
                                 z3="0.274486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.417335"
                                 y3="1.685983"
                                 z3="0.74716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.180563"
                                 y3="-2.480823"
                                 z3="-0.988352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.59602"
                                 y3="-1.062443"
                                 z3="-1.739568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.058138"
                                 y3="-2.053426"
                                 z3="0.020414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.755516"
                                 y3="-1.870504"
                                 z3="1.238951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.062592"
                                 y3="0.619515"
                                 z3="0.919597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.459472"
                                 y3="1.14796"
                                 z3="-1.61743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.031713"
                                 y3="-2.123758"
                                 z3="0.765779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.41949"
                                 y3="2.566405"
                                 z3="-0.96593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.993839"
                                 y3="-0.712653"
                                 z3="1.413146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.19573"
                                 y3="1.64107"
                                 z3="0.553595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.906574"
                                 y3="2.147004"
                                 z3="-0.127679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.153098"
                                 y3="1.687554"
                                 z3="1.5702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.551007"
                                 y3="2.303321"
                                 z3="1.04244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,6,7,3,4,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s2;s8s9;s10;s3;s3;s4;s4;s2;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.330715 0.000000 3.963538 2.518397 0.000000 2.867133 1.468631 1.556778 0.000000 5.027342 3.050099 1.522355 2.562669 0.000000 5.388244 3.431164 2.561331 3.491306 1.419791 0.000000 6.055642 3.962687 2.557075 3.319953 1.420464 2.438763 0.000000 6.624950 4.530609 3.864183 4.703688 2.466162 1.414797 2.821130 0.000000 7.177800 4.944839 3.859583 4.575998 2.465146 2.820944 1.412565 2.443762 0.000000 1.269467 1.388266 3.588238 2.506651 4.317840 4.513449 5.331381 5.628635 6.303467 0.000000 7.429472 5.187274 4.375767 5.152444 2.853956 2.451086 2.450716 1.413663 1.415079 6.435303 0.000000 2.451525 2.465106 4.796295 3.857907 5.194391 5.028696 6.196317 5.903491 6.926121 1.527670 6.799682 0.000000 4.611975 3.440537 1.107156 2.163992 2.169797 3.390630 2.747456 4.583276 4.127304 4.451503 4.881377 5.772274 0.000000 3.767895 2.773680 1.105203 2.174759 2.172689 2.686216 3.444531 4.089694 4.622603 3.514230 4.884283 4.658055 1.783033 0.000000 2.361415 2.070327 2.197961 1.103809 3.511759 4.419612 4.292127 5.708892 5.608763 2.531159 6.213919 4.044596 2.492400 2.493466 0.000000 3.629045 2.116811 2.191080 1.107909 2.823228 3.939399 3.085899 4.950725 4.299720 3.228949 5.102510 4.469422 2.491910 3.090303 1.793075 0.000000 3.233773 1.021714 2.843465 2.146131 2.831116 2.951946 3.643172 3.825588 4.381176 2.088800 4.461766 2.590734 3.846791 3.180853 2.990695 2.529126 0.000000 4.970703 3.352202 2.763117 3.626941 2.177689 1.097021 3.433632 2.178934 3.917869 4.154531 3.443138 4.572788 3.693453 2.452521 4.389734 4.329692 3.005402 0.000000 6.187533 4.267766 2.757829 3.326994 2.179963 3.434831 1.097578 3.918661 2.175934 5.618796 3.442595 6.648804 2.575117 3.782609 4.157811 2.838428 4.138106 4.342322 0.000000 7.139152 5.166622 4.738691 5.542451 3.455266 2.178727 3.917143 1.096047 3.438789 6.102121 2.179445 6.146409 5.521577 4.781250 6.508829 5.884583 4.412537 2.505616 5.014659 0.000000 8.034642 5.803791 4.733013 5.349965 3.454614 3.916893 2.177098 3.438041 1.095978 7.181157 2.179934 7.818087 4.840940 5.579315 6.353251 4.891558 5.252214 5.013783 2.502047 4.346354 0.000000 8.428712 6.165986 5.471457 6.209727 3.949660 3.445227 3.444324 2.181703 2.182730 7.383413 1.095712 7.615658 5.957279 5.960573 7.283162 6.108658 5.369123 4.349268 4.347634 2.514006 2.513881 0.000000 2.740698 3.216940 5.252856 4.517277 5.709006 5.381311 6.852926 6.285350 7.584946 2.155862 7.337638 1.103286 6.233957 4.884516 4.591542 5.285566 3.393854 4.720149 7.368916 6.395127 8.542148 8.146621 0.000000 2.785732 3.167464 5.625734 4.482425 6.069437 6.010109 6.952472 6.834904 7.677359 2.156639 7.626845 1.103968 6.534690 5.582997 4.559125 4.930828 3.333950 5.632757 7.309246 7.099525 8.494601 8.410623 1.776137 0.000000 3.368568 2.576745 4.825052 4.044277 4.888739 4.541341 5.803465 5.202265 6.335471 2.214367 6.070631 1.104002 5.871424 4.784339 4.502077 4.547881 2.250705 4.180042 6.377844 5.367365 7.215853 6.796765 1.797546 1.795660 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9164009 0.4525477 0.4026656</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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4851 NPrTT= 24601 LenC2= 4547 LenP2D= 15708.</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= 146 RedAO= T EigKep= 1.12D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25.</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">-517.887950881907</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.886940717257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001010164650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.061235837352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174295120095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.021093720595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040142116756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.146761442544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125667721948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.160434647708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013673205164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.160902296783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000467649075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.161021121884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118825101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.161036355220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015233335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.161024469367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011885853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.161024520285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.161024636569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.161024702252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.161024716861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.161024717658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.161024717725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.161024717738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-518.161024718</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.162670628809e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.537669657107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.376773711511e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255326.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84592 IEndB=       84592 NGot=  4160749568 MDV=  4103082431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4103082431 LenY=  4103060674</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=  10731 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.74712952e-01 3.71037399e-01 1.07609890e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021841360 -0.034982426 -0.036734185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010150922 0.007017436 0.002114317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001692021 -0.009243846 -0.010870998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001311199 -0.009096274 -0.000187348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010062359 -0.009012660 -0.003960908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003033690 0.010721968 -0.003052356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006680572 -0.005353830 0.005876638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007177 0.011480560 -0.002175768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009144496 -0.005007809 0.006295700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022891053 0.025156268 0.031642485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010905560 0.008361629 0.002837590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001448173 0.008676303 -0.000246142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000664944 -0.007127391 0.000790589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006281169 0.001641517 -0.002157431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004984684 -0.003050080 -0.002081891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004536988 -0.005736235 0.004214218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022438 0.004192397 0.000608567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005764079 -0.000059545 -0.003793608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001444998 -0.007053567 0.000419871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000274471 0.006621037 -0.001978880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005699351 -0.002490903 0.002929995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005576361 0.003873122 0.001136574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003480129 0.001023666 -0.001694342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003162220 0.002849552 0.007168442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004645547 0.006599109 0.002898871</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036734185</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009854487</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">1</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">-518.171440010319</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171468377569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028367251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171468363807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171468496609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171468547729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171468552395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171468552646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171468552672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171468552679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-518.171468553</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.154926193408e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.506410838824e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.224748078457e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=59255326.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84592 IEndB=       84592 NGot=  4160749568 MDV=  4103082431</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4103082431 LenY=  4103060674</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=  10731 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"/>
                  </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="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-18.722166 -14.022290 -9.996140 -9.933862 -9.922122 -9.914028 -9.913849 -9.912542 -9.911671 -9.911642 -9.907816 -9.899387 -0.935924 -0.838945 -0.784011 -0.718694 -0.680617 -0.678413 -0.646361 -0.582127 -0.552638 -0.535594 -0.522846 -0.465452 -0.453157 -0.421136 -0.418486 -0.405231 -0.398382 -0.383804 -0.379411 -0.374911 -0.355099 -0.346470 -0.329894 -0.329625 -0.322120 -0.303838 -0.299978 -0.298154 -0.233681 -0.228148 -0.209981 -0.194749 -0.046451 -0.044450 -0.013269 0.057514 0.083532 0.091166 0.097653 0.109047 0.115580 0.123425 0.128351 0.134040 0.140986 0.146262 0.152820 0.157561 0.171140 0.173176 0.175612 0.183801 0.200825 0.215547 0.228214 0.240722 0.247501 0.259131 0.265479 0.269266 0.283923 0.285563 0.304503 0.305597 0.316436 0.333796 0.346194 0.354885 0.361397 0.363610 0.365484 0.379766 0.387078 0.398811 0.406438 0.415109 0.424202 0.427894 0.437975 0.468418 0.476609 0.494172 0.509064 0.524494 0.542965 0.582300 0.602789 0.612646 0.619303 0.636504 0.651859 0.667893 0.675305 0.720517 0.747436 0.783567 0.800006 0.853189 0.873194 0.894672 0.899172 0.925807 0.935304 0.947379 0.982115 1.016029 1.040212 1.046123 1.063402 1.093463 1.113970 1.121112 1.134142 1.151620 1.157877 1.219196 1.237383 1.295255 1.338546 1.433431 1.487411 1.655933 22.302075 22.394691 22.512921 22.546578 22.571195 22.608628 22.636560 22.659358 22.667034 22.768795 31.470358 41.551254</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">29.118033 22.046092 15.959582 15.958810 15.955987 15.956106 15.955909 15.956300 15.954564 15.955666 15.956680 15.955480 2.445702 2.088791 1.494973 1.510020 1.602100 1.531284 1.538971 1.523360 1.433291 1.531573 1.481492 1.040109 1.237709 1.387569 1.311846 1.366276 1.145470 1.192462 1.180421 1.092859 1.259442 1.329827 1.758840 1.508690 1.094584 1.417429 1.430834 1.420664 1.131792 1.273336 1.916076 2.339310 1.367919 1.426195 2.098484 1.203639 1.518825 1.176475 1.274666 1.270760 1.148073 1.091321 1.192788 1.285358 1.258496 1.297635 1.125580 1.206716 1.218682 1.291667 1.132991 1.263949 1.411299 0.909224 1.120413 1.733199 1.304676 1.170257 1.189112 1.165809 1.264187 1.288476 1.424854 1.417437 2.148976 1.421441 1.753160 2.089995 1.972908 1.820556 1.724704 1.616012 2.045501 1.811042 1.937597 2.284551 1.815927 2.015945 2.508710 1.753312 1.901438 1.809410 3.367057 2.241480 2.011976 2.170592 1.925577 3.224817 2.222165 2.081717 1.880518 2.161298 2.266430 2.641544 2.484354 2.614705 2.663385 2.943689 2.830240 2.946467 2.949159 2.890807 2.855701 2.926778 3.040923 3.014866 2.812891 2.881653 2.549246 2.793668 2.762337 2.615509 2.664379 2.678899 2.684233 2.638916 2.575326 2.776433 2.741872 3.385862 2.937772 5.109115 57.409079 57.407239 57.412272 57.406516 57.402781 57.385776 57.396538 57.381154 57.395469 57.381686 80.074331 105.847273</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.154926193408D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1552.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 08:03:06 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.237571 -0.336786 -0.554227 -0.399879 0.494776 -0.417539 -0.430546 -0.236116 -0.228722 0.217876 -0.247206 -0.796765 0.216357 0.245148 0.257447 0.221066 0.317827 0.251866 0.240768 0.231620 0.230774 0.233532 0.260510 0.241830 0.223958</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.91403 -9.91385 -9.91254 -9.91167 -9.91164 -9.90782 -9.89939 -0.93592 -0.83894 -0.78401 -0.71869 -0.68062 -0.67841 -0.64636 -0.58213 -0.55264 -0.53559 -0.52285 -0.46545 -0.45316 -0.42114 -0.41849 -0.40523 -0.39838 -0.38380 -0.37941 -0.37491 -0.35510 -0.34647 -0.32989 -0.32963 -0.32212 -0.30384 -0.29998 -0.29815 -0.23368 -0.22815 -0.20998 -0.19475</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.04645 -0.04445 -0.01327 0.05751 0.08353 0.09117 0.09765 0.10905 0.11558 0.12342 0.12835 0.13404 0.14099 0.14626 0.15282 0.15756 0.17114 0.17318 0.17561 0.18380 0.20083 0.21555 0.22821 0.24072 0.24750 0.25913 0.26548 0.26927 0.28392 0.28556 0.30450 0.30560 0.31644 0.33380 0.34619 0.35488 0.36140 0.36361 0.36548 0.37977 0.38708 0.39881 0.40644 0.41511 0.42420 0.42789 0.43798 0.46842 0.47661 0.49417 0.50906 0.52449 0.54297 0.58230 0.60279 0.61265 0.61930 0.63650 0.65186 0.66789 0.67531 0.72052 0.74744 0.78357 0.80001 0.85319 0.87319 0.89467 0.89917 0.92581 0.93530 0.94738 0.98212 1.01603 1.04021 1.04612 1.06340 1.09346 1.11397 1.12111 1.13414 1.15162 1.15788 1.21920 1.23738 1.29526 1.33855 1.43343 1.48741 1.65593 22.30207 22.39469 22.51292 22.54658 22.57119 22.60863 22.63656 22.65936 22.66703 22.76880 31.47036 41.55125</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-18.72217 -14.02229 -9.99614 -9.93386 -9.92212 -9.91403 -9.91385 -9.91254 -9.91167 -9.91164 -9.90782 -9.89939 -0.93592 -0.83894 -0.78401 -0.71869 -0.68062 -0.67841 -0.64636 -0.58213 -0.55264 -0.53559 -0.52285 -0.46545 -0.45316 -0.42114 -0.41849 -0.40523 -0.39838 -0.38380 -0.37941 -0.37491 -0.35510 -0.34647 -0.32989 -0.32963 -0.32212 -0.30384 -0.29998 -0.29815 -0.23368 -0.22815 -0.20998 -0.19475 -0.04645 -0.04445 -0.01327 0.05751 0.08353 0.09117 0.09765 0.10905 0.11558 0.12342 0.12835 0.13404 0.14099 0.14626 0.15282 0.15756 0.17114 0.17318 0.17561 0.18380 0.20083 0.21555 0.22821 0.24072 0.24750 0.25913 0.26548 0.26927 0.28392 0.28556 0.30450 0.30560 0.31644 0.33380 0.34619 0.35488 0.36140 0.36361 0.36548 0.37977 0.38708 0.39881 0.40644 0.41511 0.42420 0.42789 0.43798 0.46842 0.47661 0.49417 0.50906 0.52449 0.54297 0.58230 0.60279 0.61265 0.61930 0.63650 0.65186 0.66789 0.67531 0.72052 0.74744 0.78357 0.80001 0.85319 0.87319 0.89467 0.89917 0.92581 0.93530 0.94738 0.98212 1.01603 1.04021 1.04612 1.06340 1.09346 1.11397 1.12111 1.13414 1.15162 1.15788 1.21920 1.23738 1.29526 1.33855 1.43343 1.48741 1.65593 22.30207 22.39469 22.51292 22.54658 22.57119 22.60863 22.63656 22.65936 22.66703 22.76880 31.47036 41.55125</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="146">0.58057 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.10576 0.05854 -0.00749 -0.01670 0.00105 0.02274 0.00870 -0.00422 -0.00383 -0.02581 -0.02307 0.00385 -0.00706 -0.03036 0.00742 0.02023 0.00976 0.00259 -0.00317 -0.00598 -0.01215 0.01610 0.03917 0.02856 -0.00078 0.00312 -0.00085 0.00731 0.00034 0.00097 -0.00009 -0.00180 -0.00062 0.00123 0.00019 0.00929 -0.00687 -0.00592 -0.00712 -0.00051 -0.01154 0.00076 -0.00021 -0.00187 -0.01211 0.01122 -0.00974 -0.01417 0.00522 -0.01508 0.00331 -0.01555 0.00633 -0.00531 -0.01649 0.04299 -0.00374 -0.01147 0.00379 0.00439 -0.00482 0.00800 -0.01435 -0.00580 -0.00639 -0.00889 0.00420 -0.00588 -0.00282 0.00663 -0.00494 -0.00135 -0.00167 0.00216 0.00284 0.00444 -0.00070 0.00116 0.00046 -0.00726 0.00344 -0.01316 0.02694 0.00341 0.00654 -0.00739 -0.00316 -0.00563 0.00855 -0.01023 -0.00413 0.00931 -0.00878 -0.00525 -0.00137 -0.00899 -0.00781 0.00533 -0.00143 0.00016 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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">1.13252 0.85922 0.97205 0.85774 1.16507 1.17574 1.03831 0.35542 0.34880 0.37380 1.15919 0.83118 0.82855 0.68889 0.97579 0.97855 1.15081 0.12281 0.17164 0.45853 1.17426 0.81418 0.72279 0.68889 0.86990 0.91620 0.89090 0.10218 0.19936 0.16457 1.17432 0.81428 0.73234 0.63019 0.92759 0.79699 0.90879 0.13500 0.09310 0.15462 1.17443 0.81402 0.75659 0.39564 0.87064 0.89133 0.81067 -0.07559 -0.15324 0.04580 1.17441 0.81406 0.75200 0.54989 0.88650 0.89528 0.82707 0.19725 0.09054 0.24160 1.17440 0.81406 0.75159 0.55202 0.87625 0.91625 0.81812 0.08388 0.21531 0.19422 1.17443 0.81415 0.75604 0.52011 0.87038 0.91740 0.81329 0.03772 0.16316 0.15969 1.17442 0.81415 0.75628 0.52027 0.88566 0.89752 0.81842 0.13635 0.01231 0.20924 1.17460 0.81426 0.79631 0.22298 0.83244 0.89241 0.73973 0.05741 0.06800 0.15236 1.17442 0.81418 0.75501 0.53350 0.88845 0.90031 0.81386 0.14857 0.05612 0.15657 1.17420 0.81434 0.72755 0.70603 0.93271 0.86841 0.93343 0.22417 0.14827 0.23748 0.51089 0.27378 0.51188 0.26387 0.50618 0.23047 0.51436 0.26440 0.49448 0.18951 0.51582 0.23921 0.51600 0.24959 0.51595 0.25660 0.51597 0.25730 0.51568 0.25403 0.50440 0.24381 0.50406 0.24292 0.51078 0.27893</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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.278673 -0.365938 -0.543232 -0.367217 0.469706 -0.428604 -0.396095 -0.226366 -0.224619 0.249497 -0.240999 -0.766597 0.215336 0.224254 0.263350 0.221237 0.316010 0.244967 0.234407 0.227456 0.226732 0.230288 0.251792 0.253015 0.210290</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.35729378e+00 6.57725583e-01 4.29966743e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4499 1.6718 1.0929</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9863</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.5491 -64.5323 -71.3605</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9249 0.8209 -1.2676</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.0685 9.9484 3.1201 -6.9249 0.8209 -1.2676</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">111.2906 -0.1367 -15.7624 7.9232 42.3906 21.3620 -3.1034 1.3295 -5.9763 -6.8385</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3100.2846 -619.8362 -275.0526 -119.5961 95.5369 -0.8083 -19.8195 71.6073 -9.5102 -538.1406 -501.9349 -148.0631 -5.3682 22.1311 -13.9925</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">-518.1714686</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.785E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.378E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.7160983,7.3963552,2.3197431,-5.1485192,0.6103299,-0.9424651</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3572938 0.6577256 0.4299667</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="-3.91214954"
                        y3="-0.59132102"
                        z3="-0.01377508">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002312 0.000008662 -0.000010494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014110 -0.000011463 -0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011894 -0.000010499 0.000000471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000118 0.000016120 -0.000008271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004046 0.000006284 0.000004298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004513 -0.000000104 0.000004333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002443 -0.000000568 0.000005939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001787 -0.000003013 0.000006002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001508 -0.000003320 0.000007164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014281 -0.000009504 -0.000001897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000039 -0.000000932 0.000009411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014095 0.000013565 -0.000014212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002360 -0.000001849 0.000001594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005281 0.000002251 -0.000000548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005714 -0.000001187 -0.000007103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001021 0.000000226 -0.000002419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004367 0.000004034 -0.000004095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003614 -0.000000123 0.000000669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002799 -0.000003057 0.000003689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004048 -0.000000182 0.000005381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003717 -0.000004167 0.000009976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000488 -0.000001949 0.000009305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003391 0.000000959 -0.000008200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006875 0.000000668 -0.000007590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003689 -0.000000852 -0.000003385</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.72022644"
                        y3="-0.09623381"
                        z3="0.60476619"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.12152524"
                        y3="-1.43042561"
                        z3="-0.81171173"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.19258207"
                        y3="-1.43648117"
                        z3="0.31804908"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.09517588"
                        y3="-0.58494564"
                        z3="-0.46190025"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.22453926"
                        y3="0.74475852"
                        z3="-0.94248079"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.10884517"
                        y3="-1.09433984"
                        z3="0.39291595"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.33353697"
                        y3="1.54453953"
                        z3="-0.57899013"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.21803794"
                        y3="-0.2996784"
                        z3="0.75835486"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.05240397"
                        y3="0.24165256"
                        z3="0.40876352"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.33362398"
                        y3="1.0250703"
                        z3="0.27448561"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.41733487"
                        y3="1.68598287"
                        z3="0.74716034"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.18056265"
                        y3="-2.48082319"
                        z3="-0.98835242"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.59601954"
                        y3="-1.06244251"
                        z3="-1.73956762"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.05813773"
                        y3="-2.05342593"
                        z3="0.02041389"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.75551596"
                        y3="-1.87050387"
                        z3="1.23895098"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.06259152"
                        y3="0.61951512"
                        z3="0.91959693"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.45947219"
                        y3="1.14796005"
                        z3="-1.61743027"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.03171272"
                        y3="-2.1237577"
                        z3="0.76577916"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.41949035"
                        y3="2.56640461"
                        z3="-0.96592974"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.99383895"
                        y3="-0.71265267"
                        z3="1.41314627"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.19573012"
                        y3="1.64106957"
                        z3="0.55359477"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.90657363"
                        y3="2.14700379"
                        z3="-0.12767912"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.15309837"
                        y3="1.6875536"
                        z3="1.57020003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.55100729"
                        y3="2.30332081"
                        z3="1.04243957"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,6,7,3,4,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s2;s8s9;s10;s3;s3;s4;s4;s2;s6;s7;s8;s9;s11;s12;s12;s12;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070143</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13NO)]</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="-3.91215"
                        y3="-0.59132"
                        z3="-0.01378"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.72023"
                        y3="-0.09623"
                        z3="0.60477"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.12153"
                        y3="-1.43043"
                        z3="-0.81171"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.19258"
                        y3="-1.43648"
                        z3="0.31805"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.09518"
                        y3="-0.58495"
                        z3="-0.4619"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.22454"
                        y3="0.74476"
                        z3="-0.94248"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.10885"
                        y3="-1.09434"
                        z3="0.39292"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.33354"
                        y3="1.54454"
                        z3="-0.57899"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.21804"
                        y3="-0.29968"
                        z3="0.75836"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0524"
                        y3="0.24165"
                        z3="0.40876"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.33362"
                        y3="1.02507"
                        z3="0.27449"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.41734"
                        y3="1.68598"
                        z3="0.74716"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.18056"
                        y3="-2.48082"
                        z3="-0.98835"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.59602"
                        y3="-1.06244"
                        z3="-1.73957"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.05814"
                        y3="-2.05343"
                        z3="0.02041"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.75552"
                        y3="-1.8705"
                        z3="1.23895"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.06259"
                        y3="0.61952"
                        z3="0.9196"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.45947"
                        y3="1.14796"
                        z3="-1.61743"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.03171"
                        y3="-2.12376"
                        z3="0.76578"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.41949"
                        y3="2.56641"
                        z3="-0.96593"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.99384"
                        y3="-0.71265"
                        z3="1.41315"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.19573"
                        y3="1.64107"
                        z3="0.5536"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.90657"
                        y3="2.1470"
                        z3="-0.12768"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1531"
                        y3="1.68755"
                        z3="1.5702"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.55101"
                        y3="2.30332"
                        z3="1.04244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</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/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,6,7,3,4,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s2;s8s9;s10;s3;s3;s4;s4;s2;s6;s7;s8;s9;s11;s12;s12;s12;/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-24694.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=000070143-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070143</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 12 12 12 12 12 12 12 12 12 12 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="25">15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 0 0 0 0 0 0 0 0 0 0 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="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000049 0.000015 0.051503 0.013726</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">-1.340370e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">650.2718992720</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="-3.91215"
                                 y3="-0.591321"
                                 z3="-0.013775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.720226"
                                 y3="-0.096234"
                                 z3="0.604766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.121525"
                                 y3="-1.430426"
                                 z3="-0.811712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.192582"
                                 y3="-1.436481"
                                 z3="0.318049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.095176"
                                 y3="-0.584946"
                                 z3="-0.4619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.224539"
                                 y3="0.744759"
                                 z3="-0.942481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.108845"
                                 y3="-1.09434"
                                 z3="0.392916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.333537"
                                 y3="1.54454"
                                 z3="-0.57899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.218038"
                                 y3="-0.299678"
                                 z3="0.758355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.052404"
                                 y3="0.241653"
                                 z3="0.408764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.333624"
                                 y3="1.02507"
                                 z3="0.274486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.417335"
                                 y3="1.685983"
                                 z3="0.74716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.180563"
                                 y3="-2.480823"
                                 z3="-0.988352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.59602"
                                 y3="-1.062443"
                                 z3="-1.739568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.058138"
                                 y3="-2.053426"
                                 z3="0.020414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.755516"
                                 y3="-1.870504"
                                 z3="1.238951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.062592"
                                 y3="0.619515"
                                 z3="0.919597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.459472"
                                 y3="1.14796"
                                 z3="-1.61743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.031713"
                                 y3="-2.123758"
                                 z3="0.765779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.41949"
                                 y3="2.566405"
                                 z3="-0.96593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.993839"
                                 y3="-0.712653"
                                 z3="1.413146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.19573"
                                 y3="1.64107"
                                 z3="0.553595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.906574"
                                 y3="2.147004"
                                 z3="-0.127679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.153098"
                                 y3="1.687554"
                                 z3="1.5702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.551007"
                                 y3="2.303321"
                                 z3="1.04244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,6,7,3,4,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s2;s8s9;s10;s3;s3;s4;s4;s2;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.330716 0.000000 3.963539 2.518397 0.000000 2.867133 1.468631 1.556779 0.000000 5.027342 3.050099 1.522355 2.562668 0.000000 5.388244 3.431164 2.561331 3.491306 1.419792 0.000000 6.055643 3.962686 2.557075 3.319953 1.420464 2.438763 0.000000 6.624951 4.530608 3.864183 4.703688 2.466163 1.414797 2.821130 0.000000 7.177801 4.944839 3.859583 4.575998 2.465146 2.820945 1.412566 2.443762 0.000000 1.269468 1.388266 3.588239 2.506651 4.317840 4.513449 5.331381 5.628635 6.303467 0.000000 7.429472 5.187274 4.375768 5.152443 2.853956 2.451086 2.450716 1.413663 1.415078 6.435303 0.000000 2.451526 2.465107 4.796296 3.857907 5.194391 5.028696 6.196317 5.903491 6.926121 1.527670 6.799682 0.000000 4.611975 3.440536 1.107155 2.163992 2.169797 3.390630 2.747455 4.583276 4.127303 4.451504 4.881377 5.772274 0.000000 3.767895 2.773680 1.105203 2.174759 2.172690 2.686217 3.444532 4.089695 4.622604 3.514231 4.884284 4.658055 1.783033 0.000000 2.361415 2.070327 2.197961 1.103809 3.511759 4.419612 4.292127 5.708893 5.608763 2.531159 6.213919 4.044596 2.492400 2.493466 0.000000 3.629045 2.116811 2.191080 1.107909 2.823228 3.939399 3.085899 4.950726 4.299721 3.228949 5.102510 4.469423 2.491909 3.090304 1.793075 0.000000 3.233773 1.021713 2.843466 2.146131 2.831117 2.951947 3.643172 3.825588 4.381177 2.088799 4.461766 2.590734 3.846791 3.180854 2.990695 2.529126 0.000000 4.970703 3.352202 2.763117 3.626940 2.177690 1.097021 3.433632 2.178934 3.917869 4.154531 3.443138 4.572788 3.693453 2.452522 4.389734 4.329692 3.005402 0.000000 6.187534 4.267766 2.757829 3.326994 2.179963 3.434832 1.097578 3.918662 2.175934 5.618797 3.442595 6.648804 2.575117 3.782609 4.157812 2.838428 4.138107 4.342323 0.000000 7.139152 5.166622 4.738692 5.542451 3.455267 2.178727 3.917144 1.096047 3.438789 6.102121 2.179446 6.146409 5.521577 4.781250 6.508830 5.884584 4.412538 2.505615 5.014660 0.000000 8.034643 5.803791 4.733013 5.349965 3.454613 3.916893 2.177098 3.438041 1.095978 7.181158 2.179934 7.818087 4.840939 5.579316 6.353251 4.891558 5.252214 5.013783 2.502047 4.346355 0.000000 8.428713 6.165986 5.471457 6.209727 3.949660 3.445228 3.444325 2.181703 2.182730 7.383413 1.095712 7.615658 5.957279 5.960574 7.283162 6.108658 5.369123 4.349268 4.347634 2.514007 2.513881 0.000000 2.740699 3.216941 5.252857 4.517277 5.709007 5.381312 6.852926 6.285350 7.584946 2.155862 7.337639 1.103285 6.233958 4.884517 4.591542 5.285567 3.393854 4.720149 7.368916 6.395127 8.542149 8.146621 0.000000 2.785732 3.167464 5.625734 4.482425 6.069437 6.010109 6.952472 6.834903 7.677358 2.156639 7.626845 1.103968 6.534690 5.582997 4.559126 4.930828 3.333949 5.632757 7.309246 7.099524 8.494601 8.410623 1.776137 0.000000 3.368568 2.576746 4.825052 4.044277 4.888740 4.541341 5.803465 5.202264 6.335471 2.214367 6.070631 1.104002 5.871424 4.784340 4.502077 4.547881 2.250705 4.180042 6.377844 5.367365 7.215853 6.796764 1.797547 1.795660 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13NO</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="3.774414"
                                 y3="-0.537107"
                                 z3="0.258906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.609754"
                                 y3="-0.041722"
                                 z3="-0.448959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.039665"
                                 y3="-1.45296"
                                 z3="0.827813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.086767"
                                 y3="-1.398897"
                                 z3="-0.245401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.248718"
                                 y3="-0.607588"
                                 z3="0.452175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.420242"
                                 y3="0.699044"
                                 z3="0.980473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.211106"
                                 y3="-1.09211"
                                 z3="-0.473441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.520425"
                                 y3="1.500584"
                                 z3="0.59475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.311316"
                                 y3="-0.295604"
                                 z3="-0.861331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.925656"
                                 y3="0.302971"
                                 z3="-0.171706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.469179"
                                 y3="1.006097"
                                 z3="-0.329258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.287322"
                                 y3="1.764431"
                                 z3="-0.430761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.335839"
                                 y3="-2.513305"
                                 z3="0.94504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.382547"
                                 y3="-1.119035"
                                 z3="1.793062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.944644"
                                 y3="-2.017811"
                                 z3="0.069859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.702488"
                                 y3="-1.798659"
                                 z3="-1.204558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.959028"
                                 y3="0.679033"
                                 z3="-0.766714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.695631"
                                 y3="1.082197"
                                 z3="1.709574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.101262"
                                 y3="-2.103898"
                                 z3="-0.884413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.639682"
                                 y3="2.50413"
                                 z3="1.019006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.047525"
                                 y3="-0.689497"
                                 z3="-1.571269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.324528"
                                 y3="1.623324"
                                 z3="-0.625896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.725647"
                                 y3="2.193714"
                                 z3="0.486204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.063404"
                                 y3="1.809277"
                                 z3="-1.214616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.42855"
                                 y3="2.383629"
                                 z3="-0.743693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.11309999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,8,9,6,7,3,4,10,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25O1NCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s2s3;s3;s5;s5;s6;s7;s1s2;s8s9;s10;s3;s3;s4;s4;s2;s6;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9164005 0.4525476 0.4026656</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= 4851 NPrTT= 24601 LenC2= 4547 LenP2D= 15708.</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= 146 RedAO= T EigKep= 1.12D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25.</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">-517.913666866748</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.859993634248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053673232500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.064686901305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204693267058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.039148784576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025538116729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.137919815177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098771030601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.170966753982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033046938805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171299426656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000332672674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171470524933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171098277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171480388861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009863927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171497856399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017467539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171497819676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171497984488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171498030127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171498049551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171498050015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171498050081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.171498050099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-518.171498050</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.154924177610e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.506410435972e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.224746208887e+02</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=59255570.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84836 IEndB=       84836 NGot=  4160749568 MDV=  4103082187</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4103082187 LenY=  4103060430</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=  10731 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 4160749168 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=59178135.</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= 10731 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 2.17D+02 6.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 5.13D+01 1.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 1.91D-01 4.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 6.76D-05 9.20D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 8.52D-09 1.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 5.94D-13 6.79D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 2.26D-16 1.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 346 with 78 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 113.20 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">141.641 -9.303 115.903 19.769 7.882 82.069</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">236.922 -32.156 217.748 58.110 23.270 148.287</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">PT653.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 08:05:44 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.72217 -14.02230 -9.99614 -9.93386 -9.92213 -9.91403 -9.91385 -9.91255 -9.91168 -9.91165 -9.90782 -9.89939 -0.93592 -0.83895 -0.78402 -0.71870 -0.68062 -0.67841 -0.64636 -0.58213 -0.55264 -0.53560 -0.52285 -0.46546 -0.45316 -0.42114 -0.41849 -0.40523 -0.39838 -0.38381 -0.37941 -0.37491 -0.35510 -0.34647 -0.32989 -0.32963 -0.32212 -0.30384 -0.29998 -0.29816 -0.23368 -0.22815 -0.20998 -0.19475</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.04646 -0.04445 -0.01327 0.05751 0.08353 0.09116 0.09765 0.10904 0.11558 0.12343 0.12835 0.13404 0.14098 0.14626 0.15282 0.15756 0.17113 0.17318 0.17561 0.18379 0.20082 0.21556 0.22822 0.24070 0.24749 0.25912 0.26548 0.26926 0.28391 0.28556 0.30451 0.30560 0.31643 0.33380 0.34619 0.35488 0.36139 0.36361 0.36547 0.37978 0.38708 0.39875 0.40642 0.41509 0.42419 0.42788 0.43798 0.46840 0.47660 0.49415 0.50906 0.52448 0.54296 0.58230 0.60278 0.61264 0.61928 0.63649 0.65185 0.66789 0.67530 0.72052 0.74744 0.78356 0.80001 0.85319 0.87319 0.89467 0.89918 0.92581 0.93531 0.94737 0.98211 1.01603 1.04021 1.04611 1.06339 1.09345 1.11397 1.12111 1.13415 1.15162 1.15788 1.21919 1.23741 1.29525 1.33855 1.43343 1.48739 1.65594 22.30207 22.39469 22.51292 22.54657 22.57119 22.60863 22.63655 22.65935 22.66702 22.76879 31.47035 41.55125</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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.278698 -0.365976 -0.543151 -0.367282 0.469562 -0.428544 -0.396098 -0.226365 -0.224616 0.249573 -0.240994 -0.766628 0.215336 0.224249 0.263364 0.221250 0.316028 0.244963 0.234416 0.227462 0.226735 0.230291 0.251798 0.253027 0.210295</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.278698 -0.049948 -0.103566 0.117333 0.469562 -0.183580 -0.161681 0.001097 0.002120 0.249573 -0.010703 -0.051507</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.34289594e+00 6.59541408e-01 -4.70654909e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.41640742e+02 -9.30334267e+00 1.15902591e+02 1.97694557e+01 7.88187251e+00 8.20687862e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0009 -0.0005 0.0002 4.2326 9.4627 20.9947 28.5648 39.8214 48.7115</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">28.0517 39.7648 48.4644 86.3295 109.5563 132.7542 227.3919 276.3245 353.5105 391.4808 404.8567 440.8341 490.2731 559.1660 582.3644 594.9861 615.8471 619.0214 707.3126 755.0971 759.1785 818.2665 857.2236 907.9353 923.1762 970.2501 978.6782 988.6607 992.3995 995.8615 1025.0978 1029.7354 1041.5937 1088.9771 1103.9327 1172.4262 1185.7024 1188.0664 1210.8310 1230.3863 1265.0067 1314.9337 1330.3470 1355.6151 1381.7514 1386.7681 1439.7045 1451.0553 1459.3103 1467.9292 1469.0781 1483.7495 1492.0361 1591.5588 1613.0031 1621.3675 2985.3648 2995.2191 2995.4824 3059.9863 3075.3856 3095.8518 3101.2026 3115.2189 3119.0354 3133.7378 3144.9941 3163.4962 3547.0872</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">4.9616 4.0461 4.0366 1.2928 2.5034 3.1833 5.0990 2.5510 2.1800 3.1564 2.8320 2.5579 4.0235 2.3670 2.0930 4.0320 2.1040 3.2065 1.8208 2.2535 2.1579 2.5360 1.2462 2.4545 1.5574 1.9404 1.3983 4.3769 2.2463 1.3370 2.0432 1.9558 1.6400 1.6152 3.5551 1.0588 1.1969 1.1311 2.4632 1.3140 1.9079 1.3580 1.2700 1.3261 7.2419 1.2278 2.1482 1.0468 1.1186 1.1114 1.1033 2.2265 1.8895 6.0053 6.1385 6.2022 1.0653 1.0585 1.0387 1.0998 1.0991 1.0994 1.0992 1.0872 1.0867 1.0909 1.0959 1.1015 1.0776</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0023 0.0038 0.0056 0.0057 0.0177 0.0331 0.1553 0.1148 0.1605 0.2850 0.2735 0.2929 0.5698 0.4360 0.4182 0.8410 0.4702 0.7239 0.5367 0.7570 0.7328 1.0004 0.5396 1.1921 0.7820 1.0763 0.7891 2.5206 1.3034 0.7812 1.2650 1.2219 1.0483 1.1285 2.5526 0.8575 0.9915 0.9406 2.1278 1.1720 1.7989 1.3834 1.3243 1.4358 8.1463 1.3912 2.6234 1.2986 1.4035 1.4110 1.4029 2.8879 2.4783 8.9626 9.4098 9.6063 5.5937 5.5951 5.4913 6.0676 6.1249 6.2082 6.2288 6.2166 6.2286 6.3117 6.3862 6.4946 7.9885</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">5.7483 1.6981 4.5370 2.8831 1.2048 7.7169 0.9009 5.9117 0.3612 2.6526 0.0195 12.2532 9.0751 9.4687 85.8601 8.6757 27.1146 14.4756 45.4311 27.1340 17.4079 11.4540 0.0991 0.7524 3.6811 0.9218 0.0529 0.9269 5.8787 0.2276 20.1763 2.9778 12.8237 10.5541 14.0072 0.2140 8.7336 3.6875 0.0849 0.4066 128.2761 8.2939 5.4258 6.9233 1.1256 55.8379 6.6390 14.0819 44.7628 53.0533 6.2835 52.7752 189.7082 1.2769 19.4548 204.6431 33.7461 39.6208 2.2751 21.9889 7.2070 17.9508 15.3304 8.5471 5.8299 10.3916 41.7955 20.8400 21.2191</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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