<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.8218" y3="2.6234" z3="0.2834"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.8103"
                        y3="-0.9321"
                        z3="0.1986"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.2284"
                        y3="-0.6368"
                        z3="0.1041"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.5382"
                        y3="-1.4311"
                        z3="-0.9537"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0236"
                        y3="0.2580"
                        z3="-0.1795"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4452"
                        y3="0.0110"
                        z3="-0.1002"/>
                  <atom elementType="C" id="a7" x3="1.4908" y3="1.4377" z3="0.7017"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9546"
                        y3="-0.8636"
                        z3="0.8598"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3096"
                        y3="0.6548"
                        z3="-0.9858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3282"
                        y3="-1.0945"
                        z3="0.9341"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6832"
                        y3="0.4238"
                        z3="-0.9113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1924"
                        y3="-0.4508"
                        z3="0.0487"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.8632"
                        y3="-1.1691"
                        z3="0.8015"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.6453"
                        y3="0.2934"
                        z3="-0.2597"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.3967"
                        y3="-0.9872"
                        z3="-1.9304"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.7082"
                        y3="-2.5006"
                        z3="-0.9714"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.2240"
                        y3="0.5612"
                        z3="-1.2188"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.5548"
                        y3="1.6700"
                        z3="0.6475"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2337"
                        y3="1.2633"
                        z3="1.7535"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.3114"
                        y3="-1.3670"
                        z3="1.5763"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9295"
                        y3="1.3393"
                        z3="-1.7395"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.1047"
                        y3="3.3376"
                        z3="0.8798"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7256"
                        y3="-1.7721"
                        z3="1.6842"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.3565"
                        y3="0.9251"
                        z3="-1.6004"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2621"
                        y3="-0.6296"
                        z3="0.1073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" 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="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" 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="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" 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/c12-8-10(11-6-7-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,3,4,7,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s7;s7;s8;s9;s1;s10;s11;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-12485.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=000102810.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000102810</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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 22 3 4 5 4 13 14 15 16 6 7 17 8 9 18 19 10 20 11 21 12 23 12 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4242 0.9725 1.4516 1.4514 1.4759 1.4921 1.0829 1.0823 1.0821 1.0831 1.4915 1.5448 1.101 1.395 1.395 1.0904 1.0967 1.3949 1.0865 1.3949 1.0868 1.3947 1.0861 1.3949 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">7 3 4 2 2 4 4 13 2 2 3 3 15 2 2 2 6 6 7 5 5 8 1 1 1 5 5 18 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">22 5 5 13 14 13 14 14 15 16 15 16 16 6 7 17 7 17 17 8 9 9 5 18 19 18 19 19 10 20 20 11 21 21 12 23 23 12 24 24 11 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">107.1354 109.8782 109.9478 115.5153 124.9611 117.779 113.4164 114.4016 120.6606 115.5427 118.8156 117.6883 114.2578 112.195 107.9653 111.5225 113.2007 105.9638 105.8492 120.0006 120.0019 119.9975 109.0358 105.4497 107.6946 115.4318 110.7766 108.077 120.0027 121.8791 118.1088 119.991 120.9467 119.0624 119.9988 120.0241 119.9766 120.0039 120.0112 119.9849 120.0061 120.0027 119.9912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">22 22 22 5 5 5 5 3 3 3 4 4 4 13 13 14 14 2 2 7 7 17 17 2 2 2 6 6 6 17 17 17 5 5 9 9 5 5 8 8 6 6 20 20 6 6 21 21 8 8 23 23 9 9 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">7 7 7 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">5 18 19 13 14 15 16 6 7 17 6 7 17 15 16 15 16 8 9 8 9 8 9 1 18 19 1 18 19 1 18 19 10 20 10 20 11 21 11 21 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">177.4967 -57.985 57.2347 148.985 -4.1794 -4.8614 -149.2174 -179.9946 -54.5736 61.3069 113.7305 -120.8485 -4.968 -144.9882 -0.0818 -7.5127 137.3937 32.5235 -147.4916 -89.9769 90.008 154.4499 -25.5652 175.4168 56.9854 -66.2374 -59.7603 -178.1917 58.5855 55.8811 -62.5503 174.2269 179.9925 1.1334 0.0075 -178.8515 -179.99 0.0024 -0.005 179.9873 -0.0092 -179.7362 178.8925 -0.8346 0.0042 179.9799 -179.9884 -0.0126 0.0083 -179.9241 179.7355 -0.1969 -0.0058 179.9266 -179.9815 -0.0492</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</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= 4630 LenP2D= 16238.</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= 9.35D-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 14 out of a maximum of 135</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">0.00052 0.00181 0.00308 0.00564 0.01652 0.02150 0.02156 0.02157 0.02157 0.02158 0.02159 0.02176 0.02199 0.02653 0.03730 0.04401 0.04598 0.05005 0.05154 0.05487 0.06003 0.06024 0.06402 0.11247 0.12296 0.12393 0.13279 0.14376 0.15963 0.15998 0.16000 0.16012 0.16097 0.16210 0.17177 0.17666 0.18359 0.21207 0.21997 0.22035 0.22964 0.23692 0.25011 0.29309 0.30424 0.31973 0.33277 0.33965 0.34098 0.34883 0.35088 0.35212 0.35263 0.35265 0.35281 0.35539 0.35650 0.35707 0.35823 0.36197 0.38470 0.41996 0.42197 0.42530 0.46336 0.46423 0.46500 0.47141 0.52899</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.79063093D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00111824 0.00000186 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000191 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">2.78189 1.86770 2.85177 2.84766 2.82331 2.87604 2.06780 2.07802 2.07565 2.06779 2.88640 2.92135 2.11431 2.67971 2.67840 2.09741 2.09373 2.67074 2.06923 2.67019 2.06979 2.67277 2.07179 2.67331 2.07145 2.07144 1.91454 2.01282 2.01520 2.01834 2.05905 2.09825 2.04160 2.00951 2.05735 2.01437 2.04875 2.09807 2.00710 1.93514 1.87070 1.95214 1.95510 1.89740 1.85233 2.11362 2.09052 2.07860 1.86102 1.92366 1.95495 1.90613 1.91287 1.90442 2.10110 2.07306 2.10902 2.10343 2.08042 2.09922 2.09950 2.09058 2.09310 2.09758 2.09101 2.09459 2.08616 2.09874 2.09828 2.78903 -1.42728 0.69656 2.48400 0.00487 -0.01918 -2.48567 2.61231 -1.53210 0.49131 1.42694 -2.71747 -0.69406 -2.58753 0.00373 -0.00440 2.58686 0.40081 -2.77334 -1.68817 1.42087 2.55364 -0.62051 2.86116 0.78282 -1.30259 -1.29570 2.90915 0.82374 0.77258 -1.30576 2.89202 3.11109 -0.03446 0.00183 3.13947 -3.10899 0.01553 0.00071 3.12523 -0.00231 3.13698 -3.13986 -0.00057 -0.00279 3.13999 -3.12712 0.01565 0.00022 3.13967 -3.13906 0.00039 0.00231 -3.13714 -3.14046 0.00327</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">0.00007 0.00001 0.00001 0.00007 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 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 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">0.00017 -0.00001 -0.00004 0.00015 0.00016 -0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00006 0.00004 -0.00005 0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00013 0.00000 -0.00008 0.00019 -0.00021 0.00023 -0.00010 0.00006 -0.00017 0.00023 -0.00015 0.00002 -0.00009 0.00001 0.00001 -0.00010 0.00010 0.00008 -0.00004 0.00007 -0.00003 0.00001 -0.00021 0.00004 0.00011 0.00003 0.00002 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00002 -0.00323 -0.00320 -0.00330 0.00026 0.00029 -0.00009 0.00004 -0.00037 -0.00055 -0.00044 -0.00038 -0.00056 -0.00045 0.00000 0.00021 -0.00019 0.00002 0.00086 0.00077 0.00098 0.00089 0.00088 0.00079 -0.00001 0.00018 0.00007 -0.00018 0.00001 -0.00010 -0.00007 0.00012 0.00001 -0.00013 -0.00023 -0.00004 -0.00014 0.00016 0.00016 0.00007 0.00007 0.00001 0.00000 0.00010 0.00009 -0.00007 0.00000 -0.00007 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">0.00010 0.00000 0.00003 0.00016 0.00001 -0.00007 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00023 -0.00006 -0.00015 0.00006 0.00000 0.00015 -0.00008 0.00002 -0.00001 0.00001 -0.00011 0.00006 0.00007 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00011 -0.00002 0.00002 -0.00004 -0.00010 0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00164 -0.00163 -0.00160 -0.00011 0.00017 -0.00028 -0.00040 -0.00004 -0.00002 -0.00006 0.00013 0.00015 0.00011 -0.00015 -0.00020 -0.00002 -0.00007 0.00007 -0.00001 0.00007 -0.00001 0.00008 0.00000 0.00034 0.00032 0.00038 0.00040 0.00039 0.00044 0.00038 0.00037 0.00042 -0.00005 -0.00003 0.00003 0.00005 -0.00005 0.00003 -0.00012 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00018 0.00004 0.00011 -0.00004 0.00007 0.00000 0.00006 -0.00001 -0.00015 -0.00008 -0.00001 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">0.00027 0.00000 -0.00001 0.00032 0.00017 -0.00009 0.00004 -0.00001 -0.00004 0.00001 -0.00002 -0.00004 -0.00006 0.00001 0.00000 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00010 -0.00005 -0.00023 0.00025 -0.00021 0.00038 -0.00018 0.00008 -0.00018 0.00025 -0.00026 0.00008 -0.00002 -0.00003 -0.00001 -0.00010 0.00009 0.00007 0.00000 0.00002 -0.00003 0.00012 -0.00024 0.00007 0.00008 -0.00007 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00486 -0.00483 -0.00490 0.00016 0.00046 -0.00037 -0.00036 -0.00042 -0.00057 -0.00050 -0.00025 -0.00041 -0.00034 -0.00015 0.00001 -0.00021 -0.00005 0.00093 0.00076 0.00105 0.00088 0.00096 0.00079 0.00033 0.00050 0.00045 0.00022 0.00039 0.00034 0.00032 0.00049 0.00044 -0.00018 -0.00026 -0.00001 -0.00009 0.00012 0.00020 -0.00005 0.00003 0.00000 0.00000 0.00008 0.00008 0.00012 0.00003 0.00004 -0.00004 0.00007 0.00001 0.00007 0.00002 -0.00012 -0.00007 -0.00004 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">2.78215 1.86770 2.85176 2.84797 2.82348 2.87595 2.06785 2.07801 2.07561 2.06780 2.88639 2.92131 2.11425 2.67973 2.67840 2.09736 2.09369 2.67075 2.06924 2.67020 2.06980 2.67278 2.07179 2.67331 2.07146 2.07144 1.91458 2.01273 2.01514 2.01811 2.05930 2.09804 2.04198 2.00933 2.05743 2.01419 2.04900 2.09782 2.00718 1.93512 1.87067 1.95213 1.95501 1.89748 1.85240 2.11362 2.09054 2.07857 1.86115 1.92343 1.95502 1.90620 1.91280 1.90446 2.10111 2.07307 2.10900 2.10345 2.08041 2.09920 2.09951 2.09056 2.09312 2.09758 2.09099 2.09461 2.08614 2.09875 2.09829 2.78416 -1.43211 0.69166 2.48416 0.00533 -0.01955 -2.48603 2.61189 -1.53267 0.49080 1.42668 -2.71787 -0.69441 -2.58768 0.00374 -0.00461 2.58681 0.40174 -2.77258 -1.68712 1.42175 2.55460 -0.61971 2.86149 0.78332 -1.30214 -1.29548 2.90954 0.82408 0.77290 -1.30527 2.89245 3.11091 -0.03472 0.00183 3.13938 -3.10887 0.01573 0.00066 3.12526 -0.00231 3.13698 -3.13977 -0.00049 -0.00267 3.14002 -3.12709 0.01560 0.00029 3.13969 -3.13900 0.00040 0.00219 -3.13721 -3.14051 0.00328</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">0.000068 0.000012 0.008282 0.001118</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">-7.247032e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">7 22 3 4 5 4 13 14 15 16 6 7 17 8 9 18 19 10 20 11 21 12 23 12 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4721 0.9883 1.5091 1.5069 1.494 1.5219 1.0942 1.0996 1.0984 1.0942 1.5274 1.5459 1.1188 1.418 1.4173 1.1099 1.108 1.4133 1.095 1.413 1.0953 1.4144 1.0963 1.4147 1.0962 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">7 3 4 2 2 4 4 13 2 2 3 3 15 2 2 2 6 6 7 5 5 8 1 1 1 5 5 18 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">22 5 5 13 14 13 14 14 15 16 15 16 16 6 7 17 7 17 17 8 9 9 5 18 19 18 19 19 10 20 20 11 21 21 12 23 23 12 24 24 11 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">109.6953 115.3264 115.4623 115.6422 117.9748 120.2207 116.9749 115.1363 117.8773 115.415 117.3848 120.2107 114.9984 110.8756 107.1832 111.8493 112.0192 108.7129 106.1307 121.1015 119.7778 119.0949 106.6288 110.2176 112.0105 109.213 109.5991 109.1153 120.3842 118.7777 120.8377 120.5174 119.1991 120.2762 120.2926 119.7815 119.9259 120.1827 119.8063 120.0109 119.528 120.2492 120.2227</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">22 22 22 5 5 5 5 3 3 3 4 4 4 13 13 14 14 2 2 7 7 17 17 2 2 2 6 6 6 17 17 17 5 5 9 9 5 5 8 8 6 6 20 20 6 6 21 21 8 8 23 23 9 9 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">7 7 7 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">5 18 19 13 14 15 16 6 7 17 6 7 17 15 16 15 16 8 9 8 9 8 9 1 18 19 1 18 19 1 18 19 10 20 10 20 11 21 11 21 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">159.7996 -81.7769 39.91 142.3227 0.2789 -1.0991 -142.4181 149.6741 -87.7826 28.1497 81.7574 -155.6993 -39.767 -148.2543 0.2137 -0.252 148.216 22.9645 -158.9007 -96.7247 81.41 146.3129 -35.5523 163.9322 44.8525 -74.6328 -74.2383 166.682 47.1968 44.2654 -74.8143 165.7005 178.2524 -1.9746 0.1051 179.8781 -178.1319 0.89 0.0404 179.0622 -0.1322 179.7357 -179.9005 -0.0326 -0.1597 179.9079 -179.171 0.8966 0.0127 179.8899 -179.855 0.0222 0.1325 -179.7448 -179.9353</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.8218" y3="2.6234" z3="0.2834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.8103"
                                 y3="-0.9321"
                                 z3="0.1986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.2284"
                                 y3="-0.6368"
                                 z3="0.1041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.5382"
                                 y3="-1.4311"
                                 z3="-0.9537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.0236"
                                 y3="0.2580"
                                 z3="-0.1795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4452"
                                 y3="0.0110"
                                 z3="-0.1002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.4908" y3="1.4377" z3="0.7017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9546"
                                 y3="-0.8636"
                                 z3="0.8598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3096"
                                 y3="0.6548"
                                 z3="-0.9858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3282"
                                 y3="-1.0945"
                                 z3="0.9341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.6832"
                                 y3="0.4238"
                                 z3="-0.9113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1924"
                                 y3="-0.4508"
                                 z3="0.0487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.8632"
                                 y3="-1.1691"
                                 z3="0.8015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.6453"
                                 y3="0.2934"
                                 z3="-0.2597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.3967"
                                 y3="-0.9872"
                                 z3="-1.9304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.7082"
                                 y3="-2.5006"
                                 z3="-0.9714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.2240"
                                 y3="0.5612"
                                 z3="-1.2188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.5548"
                                 y3="1.6700"
                                 z3="0.6475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.2337"
                                 y3="1.2633"
                                 z3="1.7535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.3114"
                                 y3="-1.3670"
                                 z3="1.5763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.9295"
                                 y3="1.3393"
                                 z3="-1.7395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.1047"
                                 y3="3.3376"
                                 z3="0.8798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.7256"
                                 y3="-1.7721"
                                 z3="1.6842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.3565"
                                 y3="0.9251"
                                 z3="-1.6004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.2621"
                                 y3="-0.6296"
                                 z3="0.1073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" 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="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" 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="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" 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/c12-8-10(11-6-7-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,3,4,7,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s7;s7;s8;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 3.691328 0.000000 4.056202 1.451599 0.000000 4.573337 1.451425 1.492055 0.000000 2.418701 1.475871 2.396297 2.397177 0.000000 2.928664 2.462925 3.735869 3.421811 1.491533 0.000000 1.424226 2.443592 2.771269 3.473818 1.544824 2.535076 0.000000 3.955629 2.843686 4.256760 3.976241 2.500281 1.394996 3.361690 0.000000 3.166879 3.695244 4.842474 4.376937 2.500278 1.394974 3.361968 2.416155 0.000000 4.916166 4.206485 5.636860 5.230577 3.782053 2.416112 4.588116 1.394852 2.789913 0.000000 4.307038 4.823058 6.091217 5.541252 3.781982 2.415974 4.588250 2.789669 1.394879 2.415939 0.000000 5.061580 5.028034 6.423732 5.899625 4.281253 2.789720 5.091680 2.415789 2.416087 1.394677 1.394923 0.000000 4.888926 2.152686 1.082904 2.214723 3.326004 4.557193 3.526138 4.827828 5.768788 6.193269 6.951717 7.131911 0.000000 3.700812 2.253689 1.082325 2.163610 2.623165 4.103338 2.622133 4.873501 5.020843 6.247730 6.363293 6.884990 1.820036 0.000000 4.518590 2.208969 2.225690 1.082133 2.549819 3.524547 3.691713 4.362534 4.162342 5.526441 5.369811 5.953369 3.105960 2.447484 0.000000 5.602535 2.152979 2.213833 1.083071 3.327891 4.124446 4.448768 4.410121 5.108764 5.565373 6.133753 6.329247 2.500018 3.031684 1.818541 0.000000 2.582835 2.140728 2.683820 2.401387 1.101015 2.083318 2.127852 3.331206 2.546012 4.471515 3.921689 4.704816 3.747122 2.618069 2.068609 3.411550 0.000000 2.011176 2.743486 2.463807 3.490120 2.241037 3.508751 1.090411 4.333600 4.316467 5.618566 5.605311 6.155214 3.129875 1.976671 3.705574 4.476413 2.546280 0.000000 2.044683 2.751357 3.210877 4.036142 2.188894 2.796992 1.096722 3.179789 3.787138 4.349456 4.811239 5.043297 3.706365 3.287780 4.470843 4.875056 3.054113 1.770295 0.000000 4.345000 2.566867 3.902659 3.811198 2.739650 2.174267 3.446620 1.086504 3.412980 2.134048 3.875636 3.387203 4.250502 4.667258 4.446909 4.110208 3.726660 4.277983 3.055685 0.000000 2.967842 4.052406 4.959029 4.507498 2.723492 2.164771 3.439039 3.407310 1.086775 3.876581 2.144649 3.394530 5.976514 4.920621 4.063576 5.344873 2.348219 4.236446 4.109289 4.324423 0.000000 0.972526 4.380895 4.572490 5.306331 3.257703 3.798534 1.946898 4.678803 4.062847 5.606359 5.103573 5.788590 5.284487 4.125562 5.316990 6.331093 3.482349 2.222081 2.254487 4.962229 3.871938 0.000000 5.819511 4.846338 6.263844 5.897660 4.653083 3.400552 5.389448 2.154402 3.876055 1.086148 3.400058 2.153740 6.674957 6.973765 6.318177 6.091724 5.428723 6.387912 4.989440 2.450329 4.962712 6.436404 0.000000 4.887854 5.777665 6.978951 6.381018 4.652876 3.400272 5.390616 3.875714 2.154204 3.399982 1.086045 2.153964 7.891696 7.156935 6.071664 6.993686 4.610751 6.367998 5.694994 4.961631 2.466017 5.645693 4.296687 0.000000 6.038134 6.080615 7.490504 6.929084 5.367375 3.875842 6.141897 3.400084 3.400266 2.153996 2.154094 1.086122 8.172727 7.969542 6.972784 7.297213 5.768348 7.214576 6.041263 4.278989 4.288760 6.718480 2.480474 2.480613 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5547125 0.6497071 0.5387996</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.91708 -9.89496 -9.88885 -9.88846 -9.88769 -9.88683 -9.88368 -0.94562 -0.92110 -0.77655 -0.71968 -0.66651 -0.65186 -0.60464 -0.56460 -0.54827 -0.53469 -0.51207 -0.48005 -0.46308 -0.43552 -0.42517 -0.41003 -0.39729 -0.38598 -0.37593 -0.36125 -0.34669 -0.33217 -0.31552 -0.30100 -0.29918 -0.28786 -0.27894 -0.27024 -0.21751 -0.21270 -0.20868 -0.19551</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.02323 -0.02087 0.03987 0.06949 0.08073 0.09119 0.10117 0.10989 0.11448 0.13223 0.14498 0.14754 0.14958 0.15566 0.16046 0.17753 0.18596 0.18907 0.19364 0.22332 0.23153 0.23995 0.24861 0.25164 0.27073 0.27978 0.28686 0.29605 0.30007 0.30561 0.32465 0.32653 0.33331 0.35096 0.35289 0.36953 0.38199 0.38501 0.39037 0.40383 0.41078 0.42602 0.42661 0.43633 0.44004 0.44966 0.45918 0.48596 0.49217 0.51358 0.53160 0.55435 0.56289 0.57521 0.61835 0.63380 0.65290 0.66645 0.68316 0.70992 0.74228 0.75844 0.79494 0.81061 0.86676 0.87101 0.90930 0.92003 0.93460 0.94630 0.95028 1.00222 1.01614 1.03159 1.05671 1.06378 1.10097 1.13104 1.13791 1.16105 1.18237 1.20771 1.24251 1.25630 1.29784 1.34433 1.37619 1.51946 1.56774 1.71786 22.33660 22.48536 22.54201 22.57679 22.58575 22.62204 22.65963 22.70707 22.71815 22.81991 31.54283 41.50949</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"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</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>
                        <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">1.13228 0.85954 0.94132 0.90267 1.26929 0.98271 1.21569 0.47673 0.20540 0.44888 1.15976 0.83021 0.87588 0.84167 0.89680 1.00521 1.03608 0.04872 0.18576 0.20955 1.17415 0.81424 0.74735 0.57478 0.83061 0.95401 0.91566 0.08783 0.20982 0.15542 1.17419 0.81424 0.75126 0.57387 0.87761 0.95108 0.86145 0.12343 0.23088 0.12193 1.17429 0.81390 0.73380 0.63817 0.89091 0.81776 0.92244 0.04604 0.02328 0.16426 1.17433 0.81387 0.76016 0.35484 0.90697 0.84565 0.86664 -0.19461 0.02575 -0.05903 1.17437 0.81416 0.74884 0.60680 0.90146 0.77932 0.92719 0.15487 0.07121 0.19842 1.17434 0.81398 0.75238 0.53789 0.93592 0.83411 0.86550 0.07359 0.19294 0.22448 1.17435 0.81400 0.75455 0.53032 0.92972 0.83702 0.86811 0.07094 0.20788 0.22458 1.17438 0.81409 0.75475 0.50817 0.92734 0.83530 0.86410 -0.00992 0.20567 0.16250 1.17437 0.81411 0.75498 0.50731 0.93110 0.83258 0.86383 0.05146 0.16556 0.14845 1.17438 0.81413 0.75567 0.51465 0.94139 0.82927 0.85466 0.14707 0.13680 0.08015 0.52039 0.23536 0.51971 0.25402 0.51986 0.24747 0.52165 0.22825 0.52063 0.28106 0.52704 0.27154 0.52139 0.26503 0.51710 0.21407 0.52006 0.23717 0.49939 0.15212 0.52154 0.25184 0.52136 0.25165 0.52127 0.25007</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2366 1.0480 0.2877</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4866</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.9253 -69.3875 -68.0779</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9079 0.7078 2.1271</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5383 -2.9239 -1.6144 3.9079 0.7078 2.1271</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.5123 14.8236 0.0800 10.0381 0.5888 -0.1058 -2.9675 4.3221 16.3593 15.8699</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1838.3685 -582.4566 -309.3578 14.3107 24.7034 26.6515 53.6692 -1.3654 -5.8316 -415.5231 -376.2368 -141.7871 -17.5443 13.1457 2.7375</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="0.911448"
                                 y3="2.857347"
                                 z3="0.178376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.971921"
                                 y3="-0.683126"
                                 z3="0.373168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.360825"
                                 y3="-0.741567"
                                 z3="-0.214106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.288779"
                                 y3="-1.718784"
                                 z3="-0.674595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.130262"
                                 y3="0.461496"
                                 z3="-0.088975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.349484"
                                 y3="0.082877"
                                 z3="-0.09137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.422276"
                                 y3="1.652432"
                                 z3="0.852427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.837609"
                                 y3="-0.969584"
                                 z3="0.724048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.262451"
                                 y3="0.816357"
                                 z3="-0.889723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.215631"
                                 y3="-1.283073"
                                 z3="0.737648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.640603"
                                 y3="0.504868"
                                 z3="-0.873745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.122511"
                                 y3="-0.547617"
                                 z3="-0.060546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.150046"
                                 y3="-1.071218"
                                 z3="0.468397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.654923"
                                 y3="0.046429"
                                 z3="-0.922469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.872892"
                                 y3="-1.575133"
                                 z3="-1.681004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="2.300235"
                                 y3="-2.754763"
                                 z3="-0.322527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.415797"
                                 y3="0.800136"
                                 z3="-1.116403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.518159"
                                 y3="1.735202"
                                 z3="1.007573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.929211"
                                 y3="1.482977"
                                 z3="1.830042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.127454"
                                 y3="-1.534152"
                                 z3="1.337194">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.889531"
                                 y3="1.639659"
                                 z3="-1.508395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.773096"
                                 y3="3.576771"
                                 z3="0.841787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.58168"
                                 y3="-2.101607"
                                 z3="1.368503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.336605"
                                 y3="1.080712"
                                 z3="-1.494685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.190911"
                                 y3="-0.792539"
                                 z3="-0.050819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" 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="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" 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/c12-8-10(11-6-7-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,3,4,7,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s7;s7;s8;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 3.701013 0.000000 4.371004 1.509093 0.000000 4.854439 1.506916 1.521935 0.000000 2.420631 1.494031 2.537407 2.537467 0.000000 3.059477 2.488268 3.802784 3.247548 1.527418 0.000000 1.472111 2.446760 3.259862 3.801017 1.545911 2.548214 0.000000 4.242919 2.845810 4.308013 3.505967 2.565446 1.418043 3.463890 0.000000 3.167382 3.782130 4.925268 4.368576 2.547979 1.417346 3.307850 2.444245 0.000000 5.218667 4.245983 5.682950 4.740673 3.862878 2.456744 4.675974 1.413296 2.822144 0.000000 4.388414 4.923565 6.164889 5.411386 3.851904 2.457521 4.561092 2.824489 1.413005 2.444161 0.000000 5.284287 5.114656 6.488054 5.570525 4.370949 2.843967 5.131162 2.452432 2.451078 1.414370 1.414656 0.000000 5.099633 2.214478 1.094235 2.278177 3.432051 4.678787 3.873820 4.995237 5.890887 6.374890 7.099176 7.310542 0.000000 4.079188 2.245756 1.099641 2.245834 2.690893 4.089906 3.273258 4.891436 4.977392 6.243954 6.312383 6.857799 1.851700 0.000000 4.901892 2.241675 2.249570 1.098388 2.689594 3.196074 4.127773 3.673932 4.021906 4.759327 5.034849 5.351235 3.171638 2.525960 0.000000 5.803052 2.209855 2.278061 1.094228 3.430409 3.889298 4.644857 3.758756 5.076154 4.866506 5.944822 5.860572 2.623296 3.168877 1.849219 0.000000 2.482526 2.174433 2.640856 2.702268 1.118845 2.163648 2.145400 3.405438 2.687873 4.578704 4.074364 4.850516 3.672829 2.370521 2.483871 3.748303 0.000000 2.127980 2.559132 2.887381 3.848679 2.179680 3.487296 1.109901 4.319425 4.328628 5.620642 5.627246 6.178131 3.290860 2.805218 4.313135 4.687903 2.569206 0.000000 2.148770 2.811002 3.878130 4.286363 2.183225 2.699475 1.107953 3.218685 3.555965 4.328324 4.583746 4.910609 4.330331 4.131525 4.750791 4.946887 3.063425 1.806885 0.000000 4.659124 2.461903 3.899078 3.149534 2.756523 2.169072 3.576448 1.094991 3.431074 2.187003 3.919410 3.449246 4.389319 4.680885 3.621130 3.184060 3.721647 4.218601 3.234579 0.000000 2.751633 4.138057 5.040927 4.698512 2.735394 2.173288 3.304255 3.434334 1.095286 3.917348 2.181005 3.444800 6.054246 4.851160 4.242129 5.558042 2.484551 4.236930 3.804936 4.330268 0.000000 0.988345 4.450113 5.143860 5.713109 3.270905 3.786590 2.030918 4.824684 3.842064 5.706261 4.902343 5.744609 5.757344 4.886802 5.840902 6.616350 3.457928 2.542461 2.320559 5.213247 3.469882 0.000000 6.181388 4.872172 6.298232 5.295486 4.740490 3.447592 5.512786 2.176828 3.918477 1.096343 3.438729 2.179350 6.869354 6.982680 5.424009 5.207618 5.529438 6.392161 5.038711 2.519169 5.013680 6.616337 0.000000 4.899134 5.897494 7.058056 6.336771 4.723594 3.447877 5.336923 3.920646 2.176689 3.439095 1.096167 2.180377 8.033333 7.090742 5.850391 6.918004 4.775682 6.400618 5.423357 5.015546 2.510135 5.345937 4.346828 0.000000 6.277600 6.178368 7.553673 6.575211 5.467077 3.940121 6.188829 3.446215 3.445023 2.182667 2.182642 1.096157 8.361747 7.938560 6.327690 6.786687 5.925137 7.247157 5.910267 4.357551 4.351922 6.673003 2.513515 2.514688 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3779189 0.6780151 0.5167016</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= 144 144 144 144 144 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="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= 4636 LenP2D= 16162.</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= 1.02D-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">-517.845731866064</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.908492319681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062760453617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.036960071737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128467752056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.042602610694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005642538958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.045805524382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003202913688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.045917507413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111983031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.045934824812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017317399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.045968473293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033648481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.045968530761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.045968658305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.045968690096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.045968694315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.045968694577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.045968694594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.045968694592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-518.045968695</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.164302228197e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.584216129343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.611895376095e+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=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   939524096 MDV=   881857251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857251 LenY=   881835494</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">8.79943123e-01 4.12297705e-01 1.13202977e-01</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">-0.022836958 0.016330300 -0.021495341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031369032 0.018136266 0.012362205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045442250 -0.010306696 -0.001374378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015593557 -0.040129587 -0.019042923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466335 0.021112442 0.006896881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007830568 -0.001368916 0.003356488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006275543 -0.002774821 0.013420987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108603 -0.006702476 0.012923291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002244260 0.005000818 -0.008257943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004252294 -0.005253522 0.006448069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006235362 0.005474213 -0.006664748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013994703 -0.002425624 0.000597272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005574256 -0.001500104 0.006513227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001171934 0.011843245 0.002488073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003023307 0.005254777 -0.007742872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001069864 -0.008896534 -0.002907562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006496144 0.004830395 -0.007404296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013138508 -0.011654755 -0.002502276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014595 -0.011649570 0.009582702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008234702 -0.001551058 -0.000569166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004690861 0.003883971 -0.002920272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000215100 0.014820929 0.005836197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002477286 -0.004403367 0.004618969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004187750 0.003170707 -0.004309487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007019779 -0.001241032 0.000146902</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045442250</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011664810</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">-518.074644909666</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074670393069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025483403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074670511491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074670524936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074670575577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074670577235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074670577282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074670577281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074670577277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-518.074670577</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">5.154536991038e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.560708205440e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.500843174670e+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=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   939524096 MDV=   881857251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857251 LenY=   881835494</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">-18.760425 -14.003580 -9.943284 -9.933794 -9.926800 -9.925070 -9.903980 -9.896875 -9.896505 -9.896327 -9.892735 -9.891575 -0.926448 -0.883293 -0.768155 -0.714736 -0.662929 -0.651299 -0.595083 -0.557013 -0.548238 -0.531982 -0.504060 -0.466227 -0.459030 -0.432038 -0.417862 -0.409399 -0.388534 -0.378039 -0.372423 -0.360594 -0.340030 -0.334054 -0.308981 -0.307191 -0.294957 -0.289220 -0.279981 -0.271319 -0.222101 -0.213128 -0.210288 -0.190118 -0.028853 -0.027173 0.033678 0.059798 0.074653 0.088544 0.090200 0.099263 0.117084 0.133540 0.134554 0.141205 0.150072 0.150360 0.154415 0.167201 0.174457 0.176665 0.185719 0.220133 0.224112 0.231594 0.234867 0.241592 0.252085 0.268513 0.274679 0.282945 0.289951 0.302743 0.312550 0.314690 0.319227 0.342117 0.351809 0.365073 0.366477 0.370900 0.381744 0.389388 0.404830 0.410399 0.416235 0.429703 0.429942 0.444020 0.456617 0.471293 0.491616 0.513240 0.527692 0.534971 0.551013 0.568711 0.612930 0.626288 0.638122 0.641353 0.668214 0.680960 0.734207 0.755040 0.810751 0.830708 0.859162 0.875901 0.897243 0.918180 0.925832 0.935924 0.968288 0.979462 0.992095 1.019001 1.042198 1.055300 1.095459 1.105803 1.126749 1.140493 1.146255 1.190877 1.224686 1.283223 1.288491 1.340632 1.370077 1.490121 1.512303 1.650614 22.320065 22.478706 22.523998 22.567756 22.581068 22.604656 22.648538 22.685185 22.700456 22.792049 31.525174 41.477030</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">29.119189 22.048142 15.959110 15.957405 15.957192 15.957117 15.954898 15.956057 15.955747 15.956270 15.954702 15.954668 2.533317 1.738074 1.493871 1.558032 1.604246 1.641015 1.706825 1.405113 1.460347 1.477147 1.386451 1.432799 0.990806 1.112547 1.463813 1.243263 1.260518 1.472073 1.284503 1.196653 1.314364 1.073732 1.042409 1.409673 1.666945 1.499352 1.537406 1.789895 1.836833 1.384120 1.286945 1.693266 1.422119 1.379385 1.534460 1.496756 1.556843 1.302519 1.240204 1.533822 1.224701 1.642790 1.328790 1.223761 1.193825 1.493263 1.144285 1.414587 1.337941 1.252838 1.223865 1.287766 1.182206 1.557895 1.236254 1.483356 1.258743 1.474855 1.347091 1.345275 1.489134 1.625933 1.480253 1.466647 1.480451 1.738112 1.616476 1.933300 1.993070 1.885886 1.651677 1.690048 1.778740 2.267370 2.025457 1.786779 2.003084 1.673102 2.031978 2.360619 2.001717 1.789423 1.732775 1.767167 2.139093 2.173015 1.955477 2.258529 2.894197 2.506680 2.038643 2.314309 2.813477 2.437982 2.617657 2.500704 2.781397 3.026754 2.964202 2.918276 2.881483 2.923054 2.876636 2.795467 2.699302 2.733192 2.767228 3.065223 2.646815 2.673965 2.656469 2.692195 2.674842 2.591249 2.774269 2.774760 2.750290 3.183638 2.743729 3.792130 3.137420 4.682751 57.409791 57.408689 57.407188 57.406162 57.391210 57.385994 57.400374 57.390725 57.397378 57.382313 80.071757 105.852349</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.154536991038D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1629.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T14:02:29.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.434512 -0.089655 -0.463894 -0.479932 -0.224845 0.505437 -0.376640 -0.405131 -0.411481 -0.236386 -0.243758 -0.248173 0.244254 0.226272 0.232669 0.250104 0.198305 0.201415 0.213589 0.268831 0.242771 0.348491 0.226617 0.226987 0.228665</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">-9.92507 -9.90398 -9.89687 -9.89650 -9.89633 -9.89273 -9.89157 -0.92645 -0.88329 -0.76816 -0.71474 -0.66293 -0.65130 -0.59508 -0.55701 -0.54824 -0.53198 -0.50406 -0.46623 -0.45903 -0.43204 -0.41786 -0.40940 -0.38853 -0.37804 -0.37242 -0.36059 -0.34003 -0.33405 -0.30898 -0.30719 -0.29496 -0.28922 -0.27998 -0.27132 -0.22210 -0.21313 -0.21029 -0.19012</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.02885 -0.02717 0.03368 0.05980 0.07465 0.08854 0.09020 0.09926 0.11708 0.13354 0.13455 0.14120 0.15007 0.15036 0.15442 0.16720 0.17446 0.17666 0.18572 0.22013 0.22411 0.23159 0.23487 0.24159 0.25209 0.26851 0.27468 0.28295 0.28995 0.30274 0.31255 0.31469 0.31923 0.34212 0.35181 0.36507 0.36648 0.37090 0.38174 0.38939 0.40483 0.41040 0.41623 0.42970 0.42994 0.44402 0.45662 0.47129 0.49162 0.51324 0.52769 0.53497 0.55101 0.56871 0.61293 0.62629 0.63812 0.64135 0.66821 0.68096 0.73421 0.75504 0.81075 0.83071 0.85916 0.87590 0.89724 0.91818 0.92583 0.93592 0.96829 0.97946 0.99210 1.01900 1.04220 1.05530 1.09546 1.10580 1.12675 1.14049 1.14626 1.19088 1.22469 1.28322 1.28849 1.34063 1.37008 1.49012 1.51230 1.65061 22.32007 22.47871 22.52400 22.56776 22.58107 22.60466 22.64854 22.68519 22.70046 22.79205 31.52517 41.47703</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">-18.76043 -14.00358 -9.94328 -9.93379 -9.92680 -9.92507 -9.90398 -9.89687 -9.89650 -9.89633 -9.89273 -9.89157 -0.92645 -0.88329 -0.76816 -0.71474 -0.66293 -0.65130 -0.59508 -0.55701 -0.54824 -0.53198 -0.50406 -0.46623 -0.45903 -0.43204 -0.41786 -0.40940 -0.38853 -0.37804 -0.37242 -0.36059 -0.34003 -0.33405 -0.30898 -0.30719 -0.29496 -0.28922 -0.27998 -0.27132 -0.22210 -0.21313 -0.21029 -0.19012 -0.02885 -0.02717 0.03368 0.05980 0.07465 0.08854 0.09020 0.09926 0.11708 0.13354 0.13455 0.14120 0.15007 0.15036 0.15442 0.16720 0.17446 0.17666 0.18572 0.22013 0.22411 0.23159 0.23487 0.24159 0.25209 0.26851 0.27468 0.28295 0.28995 0.30274 0.31255 0.31469 0.31923 0.34212 0.35181 0.36507 0.36648 0.37090 0.38174 0.38939 0.40483 0.41040 0.41623 0.42970 0.42994 0.44402 0.45662 0.47129 0.49162 0.51324 0.52769 0.53497 0.55101 0.56871 0.61293 0.62629 0.63812 0.64135 0.66821 0.68096 0.73421 0.75504 0.81075 0.83071 0.85916 0.87590 0.89724 0.91818 0.92583 0.93592 0.96829 0.97946 0.99210 1.01900 1.04220 1.05530 1.09546 1.10580 1.12675 1.14049 1.14626 1.19088 1.22469 1.28322 1.28849 1.34063 1.37008 1.49012 1.51230 1.65061 22.32007 22.47871 22.52400 22.56776 22.58107 22.60466 22.64854 22.68519 22.70046 22.79205 31.52517 41.47703</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               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">1.13235 0.85952 0.94383 0.91543 1.31435 0.99369 1.12897 0.50376 0.24352 0.42211 1.15982 0.83029 0.86893 0.86484 0.88574 0.92338 1.09122 0.09576 0.12385 0.31520 1.17430 0.81430 0.74807 0.60178 0.82348 0.91589 0.90309 0.09403 0.16804 0.18702 1.17430 0.81430 0.74975 0.59435 0.87667 0.88596 0.87954 0.13011 0.14687 0.16324 1.17437 0.81396 0.73347 0.64153 0.86385 0.82451 0.90734 0.05353 0.01485 0.17009 1.17441 0.81394 0.75709 0.40484 0.89144 0.85899 0.83121 -0.16096 -0.04321 0.02579 1.17444 0.81413 0.74612 0.62889 0.92995 0.75167 0.88991 0.21041 0.06516 0.15744 1.17438 0.81403 0.75124 0.55899 0.92758 0.85550 0.83003 0.07591 0.18202 0.22867 1.17439 0.81404 0.75337 0.55397 0.91582 0.86350 0.83239 0.05373 0.21647 0.22907 1.17441 0.81413 0.75403 0.52428 0.91386 0.85983 0.83030 -0.00803 0.18729 0.18129 1.17442 0.81415 0.75463 0.52224 0.92076 0.85288 0.83058 0.05910 0.12468 0.18001 1.17442 0.81417 0.75501 0.53159 0.93112 0.84784 0.82300 0.14200 0.09781 0.12729 0.51482 0.24780 0.51212 0.27027 0.51198 0.26012 0.51504 0.24533 0.51041 0.29155 0.51540 0.27587 0.51356 0.26809 0.51275 0.21494 0.51464 0.22838 0.48953 0.15992 0.51660 0.26195 0.51656 0.26161 0.51636 0.25934</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">-0.457521 -0.159040 -0.430000 -0.415097 -0.197487 0.446464 -0.368126 -0.398363 -0.406753 -0.231397 -0.233464 -0.244249 0.237380 0.217611 0.227899 0.239630 0.198032 0.208731 0.218350 0.272308 0.256971 0.350545 0.221446 0.221829 0.224299</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">4.19335305e-01 1.89676742e-01 1.44824968e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0658 0.4821 0.3681</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2264</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.5405 -66.5902 -70.6375</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4277 0.0953 3.0946</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.7156 0.6659 -3.3815 0.4277 0.0953 3.0946</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.1235 6.0751 0.2951 -6.0505 -7.5645 -3.4472 -6.7387 5.2613 22.4083 13.0250</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1771.5968 -703.5336 -278.1723 1.7748 8.7960 -16.5696 54.7316 -23.1560 -2.1407 -454.4862 -375.2177 -159.4280 -24.8216 8.0274 1.1215</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">-518.0746706</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.772E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.577E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.0189716,0.4950643,-2.5140359,0.3179938,0.0708394,2.3007949</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4193353 0.1896767 0.144825</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.91144776"
                        y3="2.85734698"
                        z3="0.17837605">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012822 0.000054593 -0.000031715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008915 0.000007798 0.000112667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000050499 0.000005365 -0.000075468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000024202 -0.000034899 -0.000088558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003958 0.000057177 -0.000029496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004493 -0.000012203 0.000005754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000019635 -0.000078613 0.000033222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002858 0.000002989 0.000004570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007400 0.000000784 0.000004894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004346 0.000002875 -0.000006879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003950 -0.000001895 0.000000028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000955 0.000000545 0.000009768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001179 -0.000007911 0.000004999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000032722 0.000003628 0.000013820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007204 -0.000003227 0.000003302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010786 0.000005252 0.000010354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002496 -0.000005492 0.000012809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000233 0.000000395 -0.000006727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002717 -0.000007873 -0.000005832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003035 -0.000002728 -0.000005766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001578 0.000005886 0.000005284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001992 0.000003054 0.000016135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003730 -0.000002974 0.000001659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000561 0.000005529 0.000006099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000028 0.000001945 0.000005079</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.97192079"
                        y3="-0.68312626"
                        z3="0.37316776"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.36082508"
                        y3="-0.74156735"
                        z3="-0.21410621"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.28877864"
                        y3="-1.71878448"
                        z3="-0.6745955"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.13026162"
                        y3="0.46149635"
                        z3="-0.08897543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.34948439"
                        y3="0.08287657"
                        z3="-0.09137015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42227609"
                        y3="1.65243241"
                        z3="0.8524274"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.83760913"
                        y3="-0.96958429"
                        z3="0.72404765"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26245109"
                        y3="0.8163572"
                        z3="-0.88972259"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2156309"
                        y3="-1.28307317"
                        z3="0.73764804"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.64060279"
                        y3="0.50486826"
                        z3="-0.87374473"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.12251096"
                        y3="-0.54761693"
                        z3="-0.06054632"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.15004608"
                        y3="-1.07121801"
                        z3="0.46839715"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.65492273"
                        y3="0.04642894"
                        z3="-0.92246926"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.87289175"
                        y3="-1.575133"
                        z3="-1.6810042"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.30023502"
                        y3="-2.75476255"
                        z3="-0.32252655"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.41579699"
                        y3="0.8001361"
                        z3="-1.11640254"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.5181593"
                        y3="1.73520181"
                        z3="1.00757268"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.92921063"
                        y3="1.48297672"
                        z3="1.83004238"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.1274537"
                        y3="-1.53415175"
                        z3="1.33719428"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.88953078"
                        y3="1.63965916"
                        z3="-1.50839533"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.77309596"
                        y3="3.57677075"
                        z3="0.84178653"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.58167954"
                        y3="-2.1016068"
                        z3="1.36850306"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.33660451"
                        y3="1.08071227"
                        z3="-1.49468484"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.19091066"
                        y3="-0.79253895"
                        z3="-0.05081935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" 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="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.11309999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO/c12-8-10(11-6-7-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,3,4,7,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s7;s7;s8;s9;s1;s10;s11;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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102810</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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="0.91145"
                        y3="2.85735"
                        z3="0.17838"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.97192"
                        y3="-0.68313"
                        z3="0.37317"/>
                  <atom elementType="C"
                        id="a3"
                        x3="3.36083"
                        y3="-0.74157"
                        z3="-0.21411"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.28878"
                        y3="-1.71878"
                        z3="-0.6746"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.13026"
                        y3="0.4615"
                        z3="-0.08898"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.34948"
                        y3="0.08288"
                        z3="-0.09137"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42228"
                        y3="1.65243"
                        z3="0.85243"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.83761"
                        y3="-0.96958"
                        z3="0.72405"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.26245"
                        y3="0.81636"
                        z3="-0.88972"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.21563"
                        y3="-1.28307"
                        z3="0.73765"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6406"
                        y3="0.50487"
                        z3="-0.87375"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.12251"
                        y3="-0.54762"
                        z3="-0.06055"/>
                  <atom elementType="H"
                        id="a13"
                        x3="4.15005"
                        y3="-1.07122"
                        z3="0.4684"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.65492"
                        y3="0.04643"
                        z3="-0.92247"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.87289"
                        y3="-1.57513"
                        z3="-1.6810"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.30024"
                        y3="-2.75476"
                        z3="-0.32253"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4158"
                        y3="0.80014"
                        z3="-1.1164"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.51816"
                        y3="1.7352"
                        z3="1.00757"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.92921"
                        y3="1.48298"
                        z3="1.83004"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.12745"
                        y3="-1.53415"
                        z3="1.33719"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.88953"
                        y3="1.63966"
                        z3="-1.5084"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.7731"
                        y3="3.57677"
                        z3="0.84179"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.58168"
                        y3="-2.10161"
                        z3="1.3685"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.33661"
                        y3="1.08071"
                        z3="-1.49469"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.19091"
                        y3="-0.79254"
                        z3="-0.05082"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" 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="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" 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/c12-8-10(11-6-7-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,3,4,7,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s7;s7;s8;s9;s1;s10;s11;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-13226.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=000102810-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102810</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">0.000151 0.000031 0.026731 0.011167</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">-1.488170e-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">677.0955305513</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="0.911448"
                                 y3="2.857347"
                                 z3="0.178376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.971921"
                                 y3="-0.683126"
                                 z3="0.373168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.360825"
                                 y3="-0.741567"
                                 z3="-0.214106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.288779"
                                 y3="-1.718784"
                                 z3="-0.674595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.130262"
                                 y3="0.461496"
                                 z3="-0.088975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.349484"
                                 y3="0.082877"
                                 z3="-0.09137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.422276"
                                 y3="1.652432"
                                 z3="0.852427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.837609"
                                 y3="-0.969584"
                                 z3="0.724048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.262451"
                                 y3="0.816357"
                                 z3="-0.889723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.215631"
                                 y3="-1.283073"
                                 z3="0.737648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.640603"
                                 y3="0.504868"
                                 z3="-0.873745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.122511"
                                 y3="-0.547617"
                                 z3="-0.060546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.150046"
                                 y3="-1.071218"
                                 z3="0.468397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.654923"
                                 y3="0.046429"
                                 z3="-0.922469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.872892"
                                 y3="-1.575133"
                                 z3="-1.681004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.300235"
                                 y3="-2.754763"
                                 z3="-0.322527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.415797"
                                 y3="0.800136"
                                 z3="-1.116403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.518159"
                                 y3="1.735202"
                                 z3="1.007573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.929211"
                                 y3="1.482977"
                                 z3="1.830042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.127454"
                                 y3="-1.534152"
                                 z3="1.337194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.889531"
                                 y3="1.639659"
                                 z3="-1.508395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.773096"
                                 y3="3.576771"
                                 z3="0.841787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.58168"
                                 y3="-2.101607"
                                 z3="1.368503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.336605"
                                 y3="1.080712"
                                 z3="-1.494685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.190911"
                                 y3="-0.792539"
                                 z3="-0.050819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" 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="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" 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/c12-8-10(11-6-7-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,3,4,7,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s7;s7;s8;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 3.701013 0.000000 4.371004 1.509093 0.000000 4.854439 1.506915 1.521935 0.000000 2.420632 1.494030 2.537406 2.537466 0.000000 3.059476 2.488268 3.802784 3.247548 1.527418 0.000000 1.472111 2.446759 3.259861 3.801016 1.545910 2.548213 0.000000 4.242919 2.845810 4.308013 3.505967 2.565446 1.418043 3.463889 0.000000 3.167383 3.782130 4.925268 4.368576 2.547979 1.417346 3.307849 2.444245 0.000000 5.218667 4.245983 5.682950 4.740673 3.862878 2.456745 4.675974 1.413296 2.822144 0.000000 4.388415 4.923566 6.164889 5.411386 3.851904 2.457522 4.561092 2.824489 1.413005 2.444161 0.000000 5.284287 5.114656 6.488054 5.570525 4.370949 2.843968 5.131162 2.452432 2.451078 1.414369 1.414656 0.000000 5.099633 2.214478 1.094235 2.278176 3.432051 4.678787 3.873820 4.995237 5.890887 6.374890 7.099176 7.310542 0.000000 4.079188 2.245756 1.099641 2.245833 2.690893 4.089906 3.273257 4.891436 4.977392 6.243955 6.312384 6.857799 1.851699 0.000000 4.901892 2.241675 2.249570 1.098388 2.689594 3.196074 4.127772 3.673933 4.021906 4.759327 5.034849 5.351236 3.171638 2.525960 0.000000 5.803052 2.209856 2.278062 1.094228 3.430409 3.889299 4.644857 3.758756 5.076154 4.866507 5.944823 5.860572 2.623297 3.168878 1.849218 0.000000 2.482526 2.174434 2.640856 2.702268 1.118846 2.163647 2.145400 3.405438 2.687873 4.578704 4.074365 4.850517 3.672829 2.370521 2.483871 3.748303 0.000000 2.127980 2.559132 2.887381 3.848678 2.179679 3.487296 1.109901 4.319425 4.328628 5.620642 5.627247 6.178131 3.290860 2.805218 4.313135 4.687904 2.569207 0.000000 2.148769 2.811001 3.878129 4.286363 2.183225 2.699475 1.107953 3.218685 3.555965 4.328324 4.583747 4.910610 4.330331 4.131524 4.750791 4.946888 3.063426 1.806884 0.000000 4.659124 2.461903 3.899078 3.149534 2.756523 2.169072 3.576448 1.094991 3.431074 2.187002 3.919410 3.449246 4.389319 4.680885 3.621130 3.184060 3.721648 4.218601 3.234580 0.000000 2.751633 4.138057 5.040927 4.698512 2.735395 2.173288 3.304254 3.434334 1.095286 3.917348 2.181005 3.444799 6.054246 4.851160 4.242129 5.558042 2.484551 4.236930 3.804935 4.330267 0.000000 0.988345 4.450113 5.143860 5.713109 3.270906 3.786590 2.030918 4.824684 3.842065 5.706261 4.902344 5.744609 5.757344 4.886803 5.840902 6.616351 3.457929 2.542461 2.320559 5.213248 3.469883 0.000000 6.181389 4.872172 6.298232 5.295486 4.740491 3.447593 5.512786 2.176828 3.918477 1.096343 3.438729 2.179349 6.869354 6.982681 5.424010 5.207618 5.529439 6.392162 5.038712 2.519169 5.013679 6.616338 0.000000 4.899135 5.897495 7.058056 6.336771 4.723595 3.447878 5.336923 3.920647 2.176690 3.439095 1.096167 2.180378 8.033333 7.090743 5.850392 6.918005 4.775683 6.400618 5.423358 5.015546 2.510136 5.345938 4.346828 0.000000 6.277600 6.178368 7.553673 6.575212 5.467078 3.940122 6.188829 3.446215 3.445023 2.182667 2.182642 1.096157 8.361747 7.938561 6.327690 6.786687 5.925138 7.247157 5.910267 4.357551 4.351922 6.673004 2.513515 2.514688 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="-0.840667"
                                 y3="2.741755"
                                 z3="-0.110772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.794024"
                                 y3="-0.827303"
                                 z3="-0.335338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.164548"
                                 y3="-0.938938"
                                 z3="0.286403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.050612"
                                 y3="-1.888447"
                                 z3="0.703377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.97696"
                                 y3="0.336338"
                                 z3="0.123433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.513515"
                                 y3="0.005053"
                                 z3="0.081705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.330831"
                                 y3="1.53164"
                                 z3="-0.790825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.012972"
                                 y3="-1.01872"
                                 z3="-0.762854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.42356"
                                 y3="0.754933"
                                 z3="0.868068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.399341"
                                 y3="-1.287911"
                                 z3="-0.816905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.809934"
                                 y3="0.487781"
                                 z3="0.811668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.303238"
                                 y3="-0.536248"
                                 z3="-0.030513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.960615"
                                 y3="-1.283074"
                                 z3="-0.380828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.464627"
                                 y3="-0.171646"
                                 z3="1.014706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.613235"
                                 y3="-1.747045"
                                 z3="1.700956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.038703"
                                 y3="-2.918754"
                                 z3="0.335055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.245998"
                                 y3="0.649943"
                                 z3="1.163185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.432461"
                                 y3="1.581827"
                                 z3="-0.916411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.858452"
                                 y3="1.392963"
                                 z3="-1.78339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.305107"
                                 y3="-1.596169"
                                 z3="-1.36658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.041266"
                                 y3="1.556371"
                                 z3="1.509315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.742426"
                                 y3="3.475293"
                                 z3="-0.765828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.774301"
                                 y3="-2.084617"
                                 z3="-1.470077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.503507"
                                 y3="1.075929"
                                 z3="1.423731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.378189"
                                 y3="-0.746836"
                                 z3="-0.071633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" 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="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" 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/c12-8-10(11-6-7-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,8,9,3,4,7,6,5,2,1/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s5;s6;s6;s8;s9;s10s11;s3;s3;s4;s4;s5;s7;s7;s8;s9;s1;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3779191 0.6780150 0.5167016</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= 4636 LenP2D= 16162.</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= 1.02D-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">-517.896852452893</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-517.951905856091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055053403198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.063979427217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112073571126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.071015644190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007036216973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074478209703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003462565513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074580064316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101854612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074594800482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014736167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074682755492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087955010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074682588202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000167290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074682940092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000351890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074682961551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074682968372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074682968580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074682968596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.074682968593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-518.074682969</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.154536585696e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.560708182990e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.500843109003e+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=59255278.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84544 IEndB=       84544 NGot=   939524096 MDV=   881857007</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857007 LenY=   881835250</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= 939523696 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=59178128.</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= 2.13D+02 7.09D+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= 4.29D+01 1.29D+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= 1.86D-01 6.55D-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= 2.96D-05 6.73D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 1.03D-08 1.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 9.94D-13 7.05D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 5.09D-16 2.82D-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 344 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 112.06 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">143.628 -1.889 107.514 3.729 13.897 85.035</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">239.768 -8.033 187.484 9.389 48.211 159.590</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">PT971.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T14:06:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.76042 -14.00359 -9.94328 -9.93380 -9.92680 -9.92508 -9.90398 -9.89687 -9.89650 -9.89633 -9.89273 -9.89157 -0.92645 -0.88330 -0.76815 -0.71474 -0.66293 -0.65130 -0.59508 -0.55702 -0.54824 -0.53198 -0.50406 -0.46623 -0.45903 -0.43204 -0.41786 -0.40940 -0.38853 -0.37804 -0.37242 -0.36059 -0.34003 -0.33406 -0.30898 -0.30719 -0.29496 -0.28922 -0.27998 -0.27132 -0.22210 -0.21313 -0.21029 -0.19012</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="102">-0.02885 -0.02717 0.03368 0.05980 0.07465 0.08855 0.09020 0.09927 0.11709 0.13354 0.13455 0.14121 0.15007 0.15036 0.15441 0.16720 0.17445 0.17667 0.18572 0.22013 0.22411 0.23160 0.23486 0.24159 0.25208 0.26851 0.27468 0.28295 0.28995 0.30274 0.31254 0.31468 0.31922 0.34212 0.35181 0.36507 0.36648 0.37090 0.38175 0.38940 0.40483 0.41041 0.41622 0.42971 0.42995 0.44403 0.45662 0.47129 0.49162 0.51326 0.52770 0.53498 0.55101 0.56871 0.61293 0.62628 0.63813 0.64136 0.66822 0.68094 0.73421 0.75504 0.81075 0.83070 0.85916 0.87590 0.89724 0.91818 0.92583 0.93593 0.96829 0.97946 0.99210 1.01900 1.04220 1.05530 1.09546 1.10581 1.12675 1.14050 1.14626 1.19087 1.22468 1.28323 1.28849 1.34064 1.37008 1.49012 1.51231 1.65061 22.32007 22.47870 22.52400 22.56776 22.58107 22.60465 22.64854 22.68519 22.70046 22.79205 31.52517 41.47703</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">-0.457507 -0.159032 -0.429999 -0.415157 -0.197454 0.446454 -0.368155 -0.398398 -0.406739 -0.231337 -0.233496 -0.244248 0.237394 0.217607 0.227928 0.239639 0.198037 0.208725 0.218352 0.272323 0.256954 0.350545 0.221417 0.221844 0.224301</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">-0.106962 -0.159032 0.025002 0.052409 0.000583 0.446454 0.058922 -0.126075 -0.149785 -0.009920 -0.011651 -0.019947</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">-4.28779056e-01 1.78402995e-01 -1.30911456e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.43627945e+02 -1.88865448e+00 1.07513757e+02 3.72891463e+00 1.38974715e+01 8.50354352e+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">-9.2069 -0.0005 0.0002 0.0004 7.0911 10.8181 38.1663 70.4353 82.8925</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">37.9355 70.4154 82.8882 131.4358 140.4517 159.1452 177.0503 267.8160 300.7483 361.7501 404.9428 416.0591 430.1802 541.9366 602.5776 616.3106 707.0011 754.2982 764.4985 781.3385 825.0757 833.6755 858.4471 925.0532 968.1508 974.4322 982.0103 984.7406 990.2230 996.6872 1014.1155 1030.7095 1048.6754 1070.8800 1079.1083 1082.9986 1124.7732 1141.7946 1170.1480 1182.8638 1186.9792 1200.6318 1236.2414 1259.4138 1298.1051 1307.1783 1344.8403 1384.9610 1392.4440 1439.4803 1457.9303 1468.3606 1473.9347 1483.2311 1592.4671 1614.2102 2878.4837 2957.8560 3028.0016 3053.9410 3068.1549 3118.8810 3129.4081 3144.6356 3154.1992 3163.5767 3165.8063 3183.7800 3592.2507</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">3.9913 3.3769 3.4683 1.3982 2.2209 3.1774 2.9708 3.3398 3.8145 4.7356 2.8787 3.2166 4.4759 3.0714 4.0223 6.3860 1.8054 1.9194 1.9520 2.4009 4.3730 2.2208 1.2490 1.3752 1.4820 4.0375 1.4673 1.9555 5.3500 1.3176 1.9477 1.8138 1.9064 1.2560 1.5093 1.3336 1.8608 1.4117 1.0562 1.1733 1.1770 1.7916 1.4409 2.7170 1.2812 1.5229 1.4844 4.5333 1.5050 2.1438 1.0808 1.1152 1.1867 2.1798 6.1827 6.0927 1.0813 1.0572 1.1063 1.0528 1.0597 1.0844 1.0884 1.0929 1.0954 1.1006 1.1147 1.1157 1.0669</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0034 0.0099 0.0140 0.0142 0.0258 0.0474 0.0549 0.1411 0.2033 0.3651 0.2781 0.3281 0.4880 0.5315 0.8605 1.4292 0.5317 0.6434 0.6722 0.8636 1.7540 0.9094 0.5423 0.6934 0.8185 2.2587 0.8337 1.1173 3.0908 0.7712 1.1802 1.1353 1.2352 0.8486 1.0355 0.9215 1.3870 1.0843 0.8521 0.9672 0.9770 1.5217 1.2975 2.5391 1.2720 1.5332 1.5817 5.1232 1.7193 2.6173 1.3535 1.4167 1.5190 2.8254 9.2378 9.3536 5.2788 5.4495 5.9764 5.7850 5.8774 6.2151 6.2802 6.3676 6.4212 6.4900 6.5822 6.6631 8.1113</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.2818 1.0818 1.6274 137.1388 21.3214 1.1190 7.9470 0.1699 0.8490 2.3245 0.3260 2.9389 4.4620 27.2191 3.7677 0.0615 55.3332 3.7767 32.7688 12.7905 3.8541 12.5160 0.2200 3.0173 15.6489 77.2949 8.2596 23.4870 0.5020 1.6731 7.8906 5.7513 8.9040 6.0476 8.4825 12.0986 7.8483 0.2222 0.2927 1.1252 8.1459 10.1904 26.3917 20.1469 13.5579 8.9587 11.6179 0.9925 4.9367 12.7032 4.4776 4.9365 4.1466 19.6546 1.1137 5.3307 38.9094 64.5027 48.9016 35.2629 25.7415 0.2742 12.3426 27.6096 23.6706 16.3941 3.0683 36.1795 5.0596</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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