<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" 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 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-2-08</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">GFERNAN</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">SMD(DCM)-wB97x-D/def2-SVP</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">23-Nov-2025</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">44</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">44</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(5D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RwB97XD</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">wB97xd/def2svp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(solvent=DiChloroEthane,smd)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">nosymm</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.34521" y3="1.7053" z3="-0.74796"/>
<atom elementType="C" id="a2" x3="-1.11768" y3="0.75341" z3="-1.1493"/>
<atom elementType="C" id="a3" x3="0.3103" y3="1.76736" z3="0.45859"/>
<atom elementType="C" id="a4" x3="-0.5321" y3="-1.08325" z3="0.4475"/>
<atom elementType="C" id="a5" x3="-0.92256" y3="-2.3759" z3="1.08119"/>
<atom elementType="C" id="a6" x3="-1.71983" y3="-3.31369" z3="0.40816"/>
<atom elementType="C" id="a7" x3="-0.4957" y3="-2.66856" z3="2.38595"/>
<atom elementType="C" id="a8" x3="-2.09018" y3="-4.50525" z3="1.02795"/>
<atom elementType="H" id="a9" x3="-2.03696" y3="-3.12188" z3="-0.61943"/>
<atom elementType="C" id="a10" x3="-0.87236" y3="-3.85752" z3="3.00688"/>
<atom elementType="H" id="a11" x3="0.12628" y3="-1.95168" z3="2.92774"/>
<atom elementType="C" id="a12" x3="-1.67094" y3="-4.77948" z3="2.33002"/>
<atom elementType="H" id="a13" x3="-2.70418" y3="-5.22799" z3="0.48577"/>
<atom elementType="H" id="a14" x3="-0.54021" y3="-4.06315" z3="4.02698"/>
<atom elementType="H" id="a15" x3="-1.96185" y3="-5.71411" z3="2.81507"/>
<atom elementType="C" id="a16" x3="1.27621" y3="0.65245" z3="0.70844"/>
<atom elementType="C" id="a17" x3="2.67104" y3="1.03424" z3="1.0278"/>
<atom elementType="C" id="a18" x3="3.30258" y3="2.05993" z3="0.30558"/>
<atom elementType="C" id="a19" x3="3.41449" y3="0.42554" z3="2.04566"/>
<atom elementType="C" id="a20" x3="4.61259" y3="2.44032" z3="0.57819"/>
<atom elementType="H" id="a21" x3="2.7501" y3="2.55683" z3="-0.49598"/>
<atom elementType="C" id="a22" x3="4.72045" y3="0.79354" z3="2.33984"/>
<atom elementType="C" id="a23" x3="5.32369" y3="1.80536" z3="1.59748"/>
<atom elementType="H" id="a24" x3="5.07941" y3="3.23544" z3="-0.00614"/>
<atom elementType="H" id="a25" x3="5.2435" y3="0.28397" z3="3.15107"/>
<atom elementType="H" id="a26" x3="6.35142" y3="2.09935" z3="1.8206"/>
<atom elementType="C" id="a27" x3="-1.75763" y3="0.90521" z3="-2.4877"/>
<atom elementType="C" id="a28" x3="-2.19052" y3="-0.21042" z3="-3.21808"/>
<atom elementType="C" id="a29" x3="-1.90654" y3="2.18421" z3="-3.04323"/>
<atom elementType="C" id="a30" x3="-2.75848" y3="-0.04875" z3="-4.48066"/>
<atom elementType="H" id="a31" x3="-2.06532" y3="-1.21651" z3="-2.81187"/>
<atom elementType="C" id="a32" x3="-2.47926" y3="2.34406" z3="-4.30122"/>
<atom elementType="H" id="a33" x3="-1.57413" y3="3.05126" z3="-2.46919"/>
<atom elementType="C" id="a34" x3="-2.90637" y3="1.22755" z3="-5.02307"/>
<atom elementType="H" id="a35" x3="-3.08326" y3="-0.92592" z3="-5.04459"/>
<atom elementType="H" id="a36" x3="-2.59739" y3="3.34576" z3="-4.72052"/>
<atom elementType="H" id="a37" x3="-3.3559" y3="1.35353" z3="-6.01083"/>
<atom elementType="C" id="a38" x3="0.82386" y3="-0.62397" z3="0.72769"/>
<atom elementType="H" id="a39" x3="1.52497" y3="-1.40616" z3="1.02608"/>
<atom elementType="C" id="a40" x3="-1.40943" y3="-0.44889" z3="-0.38107"/>
<atom elementType="H" id="a41" x3="-2.38278" y3="-0.91215" z3="-0.55629"/>
<atom elementType="F" id="a42" x3="2.85507" y3="-0.53866" z3="2.78977"/>
<atom elementType="O" id="a43" x3="0.18261" y3="2.73787" z3="1.2494"/>
<atom elementType="H" id="a44" x3="-0.10635" y3="3.51269" z3="0.76178"/>
</atomArray>
<bondArray/>
<formula concise="C24H17FNO"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">337.26130319999976</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;24;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3452,1.7053,-.748;-1.1177,.7534,-1.1493;.3103,1.7674,.4586;-.5321,-1.0833,.4475;-.9226,-2.3759,1.0812;-1.7198,-3.3137,.4082;-.4957,-2.6686,2.3859;-2.0902,-4.5053,1.0279;-2.037,-3.1219,-.6194;-.8724,-3.8575,3.0069;.1263,-1.9517,2.9277;-1.6709,-4.7795,2.33;-2.7042,-5.228,.4858;-.5402,-4.0632,4.027;-1.9619,-5.7141,2.8151;1.2762,.6524,.7084;2.671,1.0342,1.0278;3.3026,2.0599,.3056;3.4145,.4255,2.0457;4.6126,2.4403,.5782;2.7501,2.5568,-.496;4.7204,.7935,2.3398;5.3237,1.8054,1.5975;5.0794,3.2354,-.0061;5.2435,.284,3.1511;6.3514,2.0993,1.8206;-1.7576,.9052,-2.4877;-2.1905,-.2104,-3.2181;-1.9065,2.1842,-3.0432;-2.7585,-.0488,-4.4807;-2.0653,-1.2165,-2.8119;-2.4793,2.3441,-4.3012;-1.5741,3.0513,-2.4692;-2.9064,1.2275,-5.0231;-3.0833,-.9259,-5.0446;-2.5974,3.3458,-4.7205;-3.3559,1.3535,-6.0108;.8239,-.624,.7277;1.525,-1.4062,1.0261;-1.4094,-.4489,-.3811;-2.3828,-.9122,-.5563;2.8551,-.5387,2.7898;.1826,2.7379,1.2494;-.1064,3.5127,.7618;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=H-667.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=44</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=120GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=h668.chk</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq=noraman wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) no</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=10/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3</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=5,53=10/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=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=2,8=2,9=2,10=2,19=2,28=1/1</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">SMD(DCM)-wB97x-D/def2-SVP</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 27 27 28 28 29 29 30 30 32 32 34 38 40 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 42 23 24 23 25 26 28 29 30 31 32 33 34 35 34 36 37 39 41 44</array>
<array dataType="xsd:double" dictRef="cc:distance" size="47">1.2899 1.3745 1.4913 1.4563 1.4961 1.2584 1.4916 1.4588 1.3633 1.4029 1.4037 1.3932 1.0924 1.3932 1.0928 1.3951 1.0924 1.3949 1.0923 1.0924 1.481 1.3543 1.4045 1.3997 1.3911 1.093 1.3883 1.3403 1.3956 1.0916 1.3924 1.0915 1.092 1.402 1.4024 1.3939 1.0922 1.3914 1.0917 1.3946 1.0922 1.3965 1.0923 1.0925 1.092 1.0921 0.96</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="74">2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="74">3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 42 42 23 24 24 23 25 25 22 26 26 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44</array>
<array dataType="xsd:double" dictRef="cc:angle" size="74">126.3013 117.4591 124.4073 118.1326 114.8871 122.5515 122.3625 115.7568 119.5364 124.6386 121.618 119.7344 118.6461 120.6211 119.9273 119.4376 120.6633 119.8104 119.5202 120.2265 119.6344 120.1371 120.1688 119.6462 120.1849 119.6683 120.1677 120.1631 116.8694 119.2785 123.674 120.0588 123.0207 116.9169 121.4925 118.8055 119.697 122.5766 119.6616 117.7543 119.9034 119.8021 120.2945 119.1556 118.9799 121.8637 119.95 120.4162 119.6334 121.2701 119.5996 119.1169 120.36 120.2562 119.3699 120.4395 118.9288 120.6295 120.1094 119.7166 120.1736 120.0914 119.7958 120.1123 119.8818 120.0525 120.0657 127.1892 115.0727 117.6795 125.1581 116.3664 118.2731 109.5</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="110">3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 42 42 18 18 24 24 19 19 25 25 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="110">2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="110">27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 42 22 42 23 24 23 24 23 25 23 25 22 26 22 26 20 26 20 26 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 12 out of a maximum of 241</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="126">0.00696 0.00765 0.01045 0.01130 0.01338 0.01624 0.01683 0.01699 0.01734 0.01778 0.01856 0.01952 0.02055 0.02079 0.02082 0.02092 0.02115 0.02116 0.02123 0.02136 0.02142 0.02148 0.02151 0.02155 0.02158 0.02160 0.02161 0.02165 0.02167 0.02168 0.02169 0.02175 0.02184 0.02190 0.02205 0.02218 0.02418 0.02471 0.02743 0.03406 0.04592 0.14169 0.15882 0.15982 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16035 0.16087 0.16221 0.16387 0.17451 0.21052 0.22000 0.22002 0.22004 0.22011 0.22035 0.22546 0.22863 0.23447 0.23582 0.23957 0.24572 0.24843 0.24956 0.25089 0.25137 0.25520 0.26503 0.26681 0.29691 0.33464 0.33696 0.33788 0.34478 0.34520 0.34524 0.34532 0.34539 0.34542 0.34543 0.34546 0.34558 0.34583 0.34585 0.34629 0.34630 0.34641 0.34715 0.35143 0.36036 0.36825 0.37531 0.41881 0.41935 0.42098 0.42275 0.42373 0.43069 0.45478 0.45728 0.45812 0.45903 0.45973 0.46241 0.46468 0.46527 0.46784 0.46851 0.46919 0.47478 0.48572 0.52122 0.54774 0.57124 0.59110 0.65901 0.77493</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-2.90820521e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000056 0.000006 0.001129 0.000237</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 YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.446732e-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="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 27 27 28 28 29 29 30 30 32 32 34 38 40 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 42 23 24 23 25 26 28 29 30 31 32 33 34 35 34 36 37 39 41 44</array>
<array dataType="xsd:double" dictRef="cc:distance" size="47">1.3183 1.3005 1.4722 1.4282 1.4525 1.3078 1.4856 1.4455 1.3757 1.4037 1.4048 1.392 1.0919 1.3919 1.0925 1.3951 1.092 1.3951 1.0919 1.0922 1.4833 1.365 1.4033 1.3989 1.3902 1.0925 1.3877 1.3383 1.3962 1.0913 1.3921 1.0913 1.0919 1.4061 1.4059 1.3907 1.0918 1.3892 1.091 1.3957 1.0916 1.3965 1.0918 1.0923 1.0919 1.0912 0.9758</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="74">2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="74">3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 42 42 23 24 24 23 25 25 22 26 26 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44</array>
<array dataType="xsd:double" dictRef="cc:angle" size="74">133.1667 116.6423 123.1689 120.032 125.6275 118.4828 115.742 115.8328 118.8873 125.1562 121.4355 119.5704 118.988 120.3873 120.2615 119.3265 120.4204 120.1321 119.4326 120.1845 119.6441 120.1702 120.1285 119.6443 120.2272 119.8825 120.0674 120.0494 118.0043 120.7572 121.142 120.7788 121.6686 117.5522 121.0169 119.1425 119.8368 122.3018 119.3871 118.3032 119.9244 119.8013 120.2742 118.9742 119.0971 121.9284 120.2244 120.2551 119.5202 120.7799 119.8406 119.3555 120.1307 120.6295 119.2197 120.2358 119.3389 120.4166 120.0664 119.7477 120.1851 120.0132 119.8409 120.1452 120.1968 119.8909 119.9123 130.1509 114.3501 115.43 126.161 116.1415 117.6244 109.8444</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="109">3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 42 42 18 18 24 24 19 19 25 25 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="109">2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34</array>
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5.007059 5.936659 4.604304 6.017850 5.335211 5.766069 6.420694 7.107368 5.258894 7.647095 6.456776 7.947665 7.636719 8.520446 8.997599 1.091979 0.000000 2.430571 1.456300 2.928178 1.363318 2.467513 2.987698 3.663098 4.347732 2.755989 4.835852 3.945247 5.115902 5.026688 5.766230 6.184093 3.100425 4.564517 5.382258 5.470269 6.747763 5.133146 6.820730 7.370969 7.471265 7.567998 8.460004 2.528379 2.952220 3.777227 4.334359 2.632148 4.930784 4.079023 5.157462 4.977721 5.885697 6.223472 2.499510 3.392215 0.000000 3.322567 2.173985 3.932225 2.112316 2.637453 2.671534 3.911891 3.937737 2.237517 4.863417 4.417514 4.877889 4.451480 5.859209 5.882351 4.175611 5.642596 6.472976 6.493683 7.839719 6.195472 7.858295 8.450638 8.555079 8.563610 9.539656 2.724691 2.759444 3.999891 4.035750 2.298052 4.963533 4.474564 4.980417 4.542656 5.959584 5.986002 3.466145 4.244814 1.092121 0.000000 5.271866 5.741817 4.150658 4.154004 4.534885 5.856844 3.990888 6.579767 6.498278 4.995571 3.076034 6.219381 7.629120 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4.324143 5.147681 5.412586 0.960000 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2009747 0.1482602 0.0915800</array>
</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0079 4.1463 -1.2508</array>
<scalar dataType="xsd:double" dictRef="x:dipole">4.3309</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.4903 -106.5964 -125.4173</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.5795 20.8876 -7.6178</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9889 9.9049 -8.9159 14.5795 20.8876 -7.6178</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">82.6472 57.4209 -63.6194 -58.0553 54.4414 14.9457 -79.8498 1.5116 17.3770 13.9025</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4852.2866 -3813.0739 -4261.0830 -533.6792 -1085.9089 -644.4143 671.1679 -1030.7639 679.0810 -1476.7764 -1460.9736 -1354.5346 333.4870 -504.5043 -354.8321</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.350389" y3="1.66644" z3="-0.73482">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.346134" y3="1.724932" z3="0.384192">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.540059" y3="-1.098423" z3="0.44629">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
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<bondArray/>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;24;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3504,1.6664,-.7348;-1.1357,.7169,-1.1565;.3461,1.7249,.3842;-.5401,-1.0984,.4463;-.9177,-2.3908,1.0798;-1.7076,-3.3342,.4058;-.4865,-2.6738,2.3853;-2.0667,-4.5266,1.0283;-2.0262,-3.1481,-.6224;-.8545,-3.8633,3.0081;.1296,-1.9512,2.9268;-1.6449,-4.7926,2.3314;-2.6738,-5.256,.4879;-.5215,-4.064,4.0286;-1.928,-5.7283,2.8185;1.2812,.6477,.6936;2.6704,1.0398,1.0248;3.3271,2.0268,.2701;3.3788,.4667,2.0871;4.632,2.4073,.5616;2.8072,2.4882,-.5743;4.6793,.8358,2.397;5.3086,1.8104,1.6265;5.1229,3.1694,-.0459;5.1772,.357,3.2418;6.3332,2.1042,1.8623;-1.7718,.8975,-2.4808;-2.2218,-.2058,-3.2211;-1.9007,2.1891,-3.0157;-2.7895,-.0173,-4.4777;-2.109,-1.219,-2.8293;-2.4747,2.3728,-4.2681;-1.5577,3.0468,-2.4335;-2.9193,1.27,-5.0006;-3.128,-.8813,-5.0528;-2.5806,3.3809,-4.6742;-3.3697,1.4155,-5.9849;.8094,-.6271,.7292;1.5112,-1.401,1.0448;-1.4204,-.4777,-.396;-2.3905,-.9437,-.5773;2.7856,-.4583,2.8517;.301,2.7712,1.1154;-.128,3.5343,.6729;</scalar>
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<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2014536 0.1488755 0.0914103</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</atom>
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<bondArray/>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;24;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3851,1.6427,-.7567;-1.1574,.6798,-1.2006;.3993,1.7359,.2684;-.5244,-1.0954,.4292;-.8843,-2.3875,1.0691;-1.6577,-3.3459,.3963;-.458,-2.6535,2.3804;-2.0017,-4.5395,1.0249;-1.9719,-3.1731,-.6352;-.8145,-3.8432,3.0093;.1417,-1.9181,2.9223;-1.5854,-4.7889,2.3329;-2.5933,-5.2827,.4862;-.4879,-4.0317,4.034;-1.8581,-5.7252,2.8248;1.2982,.6691,.6611;2.6815,1.0426,1.0334;3.3943,1.9799,.2694;3.3229,.4918,2.1484;4.6942,2.3379,.608;2.9243,2.4208,-.614;4.617,.8407,2.5051;5.3048,1.7676,1.7266;5.2329,3.0633,-.0038;5.0643,.3843,3.3897;6.3247,2.0464,1.9989;-1.8203,.8878,-2.499;-2.2926,-.203,-3.2471;-1.9496,2.1892,-3.0123;-2.8817,.0087,-4.4895;-2.1759,-1.2226,-2.8744;-2.5463,2.3943,-4.2507;-1.5927,3.0371,-2.4248;-3.012,1.3048,-4.9899;-3.236,-.8433,-5.0728;-2.6543,3.4082,-4.6409;-3.48,1.4675,-5.9634;.8114,-.6037,.7198;1.5053,-1.3629,1.0864;-1.4118,-.5065,-.437;-2.3677,-.9997,-.6198;2.6652,-.3855,2.9139;.4825,2.8468,.9296;-.0781,3.5459,.5278;</scalar>
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<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2041759 0.1471213 0.0907104</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.443564" y3="1.663191" z3="-0.762539">
<property dictRef="g:atomicType">
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</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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</atom>
</atomArray>
<bondArray/>
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</property>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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0.000000 8.328706 7.589736 8.275950 5.381546 3.895762 3.405659 3.405037 2.160274 4.300424 2.160089 4.301650 1.092253 2.491418 2.492033 0.000000 2.441763 3.089285 1.452218 2.550047 3.786290 4.993683 4.154361 6.181859 5.202020 5.529268 3.656539 6.409388 7.114221 6.081424 7.466922 0.000000 3.682242 4.492731 2.516337 3.876899 4.911711 6.164469 4.996217 7.242230 6.459743 6.283475 4.304092 7.297407 8.208279 6.653697 8.297863 1.481036 0.000000 4.102003 5.049965 3.065554 4.962702 6.114306 7.276279 6.330590 8.417754 7.432126 7.620951 5.690518 8.573286 9.329825 8.018624 9.582568 2.507352 1.403406 0.000000 4.876524 5.599140 3.669460 4.462549 5.160133 6.483248 4.858456 7.362438 6.981190 5.988758 3.990620 7.154312 8.387581 6.137257 8.062653 2.516474 1.398895 2.395677 0.000000 5.474498 6.440061 4.403783 6.214150 7.249158 8.434938 7.301775 9.495142 8.655604 8.511577 6.577042 9.533956 10.425472 8.784635 10.492313 3.788314 2.432394 1.390265 2.767390 0.000000 3.631109 4.603525 2.850406 5.026448 6.320677 7.374496 6.756903 8.610469 7.372357 8.092478 6.235382 8.931279 9.456534 8.604690 9.976648 2.711067 2.158057 1.092671 3.388615 2.153023 0.000000 6.083550 6.885136 4.850084 5.823133 6.461742 7.759151 6.062552 8.569049 8.272131 7.078098 5.167689 8.273584 9.587813 7.096738 9.116347 3.800418 2.440771 2.789373 1.387687 2.416980 3.882040 0.000000 6.329278 7.240350 5.143153 6.576027 7.397190 8.646451 7.185711 9.561436 9.027801 8.272374 6.356007 9.399264 10.540808 8.377014 10.281077 4.292020 2.811040 2.412163 2.395595 1.396234 3.401829 1.392211 0.000000 6.048098 7.044363 5.090506 7.082213 8.181618 9.315656 8.319337 10.415655 9.454401 9.542043 7.630597 10.522369 11.311440 9.845612 11.490403 4.658296 3.417144 2.151994 3.858660 1.091280 2.474985 3.407143 2.162805 0.000000 6.992164 7.739937 5.751319 6.439028 6.879793 8.177062 6.270532 8.843222 8.798424 7.126739 5.327815 8.381022 9.877624 6.980106 9.133542 4.657842 3.415611 3.880206 2.141638 3.418393 4.972861 1.091249 2.176274 4.326234 0.000000 7.391169 8.319560 6.208030 7.645395 8.416522 9.657711 8.137747 10.525113 10.059195 9.159336 7.288811 10.304828 11.502681 9.189450 11.145176 5.383884 3.902914 3.403575 3.385303 2.163175 4.305401 2.151605 1.091881 2.497419 2.507841 0.000000 2.376795 1.471907 3.643666 3.773501 4.933645 5.133038 6.177629 6.470535 4.478479 7.323422 6.408048 7.452016 6.895502 8.276657 8.481756 4.451571 5.771643 6.112661 6.964608 7.482600 5.470512 8.201086 8.422384 7.942435 9.103229 9.477803 0.000000 3.650335 2.503043 4.841820 4.189397 5.041679 4.853046 6.406104 6.086954 3.973455 7.381318 6.852389 7.248066 6.301664 8.414070 8.206890 5.398288 6.735448 7.127170 7.865080 8.481687 6.511697 9.118141 9.386738 8.946609 9.983860 10.439655 1.406452 0.000000 2.782471 2.490011 4.035673 4.973331 6.227808 6.513997 7.398983 7.850779 5.879035 8.595506 7.510970 8.796890 8.280636 9.506177 9.832588 5.131087 6.305462 6.412112 7.586183 7.726354 5.621802 8.734548 8.791492 8.042689 9.694854 9.806069 1.405834 2.427590 0.000000 4.786050 3.775505 6.030003 5.577943 6.377557 6.052212 7.755417 7.194910 5.087093 8.672575 8.234392 8.430556 7.259852 9.722116 9.336611 6.683975 7.969177 8.224423 9.155342 9.550131 7.501878 10.371423 10.543776 9.911185 11.271936 11.574307 2.423899 1.390606 2.793761 0.000000 4.010485 2.735883 5.052414 3.715027 4.315628 3.929271 5.714463 5.109062 2.973868 6.578524 6.290027 6.327485 5.267971 7.641461 7.254859 5.337328 6.690141 7.226513 7.699941 8.566984 6.737504 8.976297 9.357634 9.114978 9.774207 10.414193 2.175908 1.091751 3.423076 2.146646 0.000000 4.163680 3.766293 5.405727 6.185976 7.347539 7.445784 8.590234 8.732606 6.677494 9.722592 8.787231 9.789076 9.025485 10.677140 10.788065 6.470803 7.610830 7.616247 8.917806 8.889557 6.747955 10.037355 10.020167 9.107918 11.017817 11.009146 2.423393 2.794957 1.389167 2.420783 3.886409 0.000000 2.454156 2.692223 3.555671 5.137222 6.493374 6.986398 7.531465 8.340766 6.487530 8.798793 7.487080 9.159796 8.879268 9.632228 10.218607 4.832280 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7.594139 4.917380 6.996835 2.838513 2.364054 3.622779 1.338343 4.105523 4.514224 2.339820 3.607476 5.196801 2.560699 4.487928 7.119469 7.928467 7.893049 9.283669 7.639036 9.253141 7.557135 9.878072 9.988203 9.940464 10.961402 2.890104 2.436354 5.229638 6.116993 0.000000 2.244373 3.510197 1.307671 4.232549 5.577938 6.731407 5.958988 7.970084 6.817112 7.329237 5.372209 8.232191 8.872467 7.821512 9.290193 2.341789 2.794368 3.069296 3.811442 4.204431 2.901913 4.779271 4.938132 4.807547 5.669362 5.924824 4.579758 5.891360 4.639305 6.978206 6.225493 5.961741 3.887115 7.008957 7.972066 6.336482 8.023432 3.532881 4.367884 4.223993 5.206390 4.306730 0.000000 2.273953 3.541283 1.875914 4.746095 6.122842 7.179709 6.611544 8.449815 7.165815 7.971126 6.098820 8.799664 9.299844 8.508109 9.861800 3.179179 3.743085 3.871403 4.784954 4.973977 3.507369 5.720061 5.797090 5.445820 6.609187 6.745701 4.371233 5.753863 4.171286 6.718368 6.238252 5.428247 3.281967 6.582366 7.760185 5.684938 7.552411 4.271805 5.193759 4.466694 5.351336 5.249521 0.975010 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2072216 0.1450514 0.0903403</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.476804" y3="1.702363" z3="-0.749944">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.194491" y3="0.69652" z3="-1.205597">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.4443" y3="1.803303" z3="0.162004">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.492209" y3="-1.080541" z3="0.402992">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-0.828452" y3="-2.384157" z3="1.032136">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-1.565946" y3="-3.360394" z3="0.344395">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-0.418151" y3="-2.643646" z3="2.350237">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="-1.889941" y3="-4.564275" z3="0.96369">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-1.866065" y3="-3.193929" z3="-0.692203">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="-0.756804" y3="-3.842827" z3="2.970505">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a11" x3="0.151223" y3="-1.894031" z3="2.904857">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="3.195512" y3="0.600267" z3="2.268067">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C24H17FNO"/>
<property dictRef="cml:molmass">
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</property>
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
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<bondArray/>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;24;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4704,1.7015,-.7605;-1.188,.6931,-1.2123;.4498,1.8022,.1527;-.4874,-1.0821,.4014;-.8252,-2.3851,1.0305;-1.5641,-3.3603,.3427;-.416,-2.645,2.349;-1.8898,-4.5637,.9619;-1.864,-3.1935,-.6939;-.7565,-3.8437,2.9691;.1537,-1.8961,2.9041;-1.4917,-4.8061,2.2768;-2.4529,-5.3197,.4107;-.4455,-4.0259,3.9999;-1.751,-5.7497,2.762;1.3021,.7207,.6154;2.6785,1.0578,1.0546;3.5173,1.8429,.2488;3.1913,.6072,2.2755;4.8159,2.1424,.6444;3.1418,2.2117,-.7086;4.4814,.9027,2.6926;5.2974,1.6715,1.8674;5.4546,2.7457,-.0029;4.8253,.529,3.6585;6.3155,1.9059,2.185;-1.8897,.8996,-2.4896;-2.3823,-.1929,-3.2248;-2.0389,2.1998,-3.0034;-3.0112,.0153,-4.4475;-2.2536,-1.2134,-2.8587;-2.6735,2.4017,-4.2225;-1.6671,3.0482,-2.4269;-3.1604,1.3106,-4.9456;-3.3829,-.8382,-5.0177;-2.7948,3.4149,-4.6106;-3.6594,1.4711,-5.904;.822,-.5533,.7119;1.5148,-1.2849,1.133;-1.3825,-.516,-.4761;-2.3094,-1.0566,-.674;2.4126,-.1182,3.087;.7068,2.9826,.6525;.1129,3.6478,.2561;</scalar>
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<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2079165 0.1445677 0.0902038</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
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</atom>
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</property>
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</property>
</atom>
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</atom>
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</atom>
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2080194 0.1444981 0.0901914</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.distmat">
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4.284195 5.201728 4.482458 5.371489 5.240143 0.975797 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2081549 0.1443851 0.0901559</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
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</property>
</atom>
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</atom>
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</property>
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</property>
</atom>
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</atom>
</atomArray>
<bondArray/>
<formula concise="C24H17FNO"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">337.26130319999976</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;24;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4616,1.7015,-.7708;-1.1853,.6934,-1.2155;.4561,1.802,.1453;-.4848,-1.0809,.4008;-.8238,-2.3836,1.0293;-1.5614,-3.359,.3401;-.4163,-2.6439,2.3482;-1.8875,-4.5627,.9585;-1.8596,-3.1926,-.697;-.7572,-3.8429,2.9676;.1524,-1.8951,2.9045;-1.4911,-4.8054,2.2739;-2.4494,-5.3188,.4063;-.4475,-4.0253,3.9986;-1.7506,-5.7494,2.7583;1.3054,.721,.6144;2.6808,1.0575,1.0562;3.5234,1.8377,.2496;3.1889,.6106,2.2805;4.8212,2.1367,.6483;3.1519,2.2032,-.7106;4.4782,.9058,2.7005;5.2981,1.6699,1.8748;5.463,2.7363,.0006;4.8187,.5354,3.6688;6.3154,1.9042,2.1947;-1.8915,.8996,-2.4906;-2.3836,-.1934,-3.2256;-2.0456,2.1999,-3.0026;-3.0165,.0144,-4.4463;-2.2512,-1.2139,-2.8608;-2.6845,2.4013,-4.2196;-1.6742,3.0487,-2.4266;-3.1706,1.3098,-4.9426;-3.3874,-.8395,-5.0164;-2.8098,3.4146,-4.6063;-3.6726,1.47,-5.8993;.8238,-.5524,.7133;1.515,-1.2834,1.1378;-1.3785,-.5148,-.4787;-2.3048,-1.0562,-.6774;2.4065,-.1103,3.0923;.714,2.9837,.6427;.1196,3.6475,.2449;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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4.284195 5.201728 4.482458 5.371489 5.240143 0.975797 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2081549 0.1443851 0.0901559</array>
</module>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="44">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="44">7 6 6 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 6 1 6 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 6 1 9 8 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.023984993 0.025102219 0.064740528</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.013642759 -0.022063816 -0.017318605</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004899627 -0.063083663 -0.071244449</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003345532 -0.003273519 0.006153188</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000483083 -0.000493149 -0.000751422</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000685794 0.000360050 -0.000798740</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000781294 0.000580136 0.000218871</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000074335 0.000245717 -0.000304278</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089169 -0.000281744 -0.000046667</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000094919 0.000438851 0.000120532</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000126653 -0.000132663 0.000402001</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000132723 0.000495846 -0.000283232</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000127080 0.000185327 0.000012973</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019043 0.000136880 -0.000179875</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000055587 0.000133035 -0.000049481</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.007228367 0.022100265 0.012735223</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001428458 0.003001734 0.001546810</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000596856 0.000498000 -0.000396686</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025275 -0.002658874 0.002926749</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272694 0.000405222 -0.000105506</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000820039 0.000221046 -0.001104831</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000548884 0.000001899 -0.000595499</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000747285 -0.000171438 -0.000206666</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185467 -0.000192569 0.000033911</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000214979 -0.000036529 -0.000138550</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152795 -0.000064766 -0.000086575</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003218490 0.001058019 0.004092293</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000786584 -0.002313659 -0.000261644</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000981623 0.001320980 -0.000048606</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000454320 -0.000713266 0.001261306</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000022788 -0.000027839 -0.000260455</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000291915 0.000744535 0.000552748</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000475654 0.000772119 -0.000541251</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000348901 0.000305998 0.000772231</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000180876 0.000125556 0.000290245</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000041147 -0.000209065 0.000195565</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000089602 0.000014389 0.000187648</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.009837855 -0.003601568 -0.004862192</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000912088 0.001179706 -0.000716788</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000421638 0.008327287 -0.004683304</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000379018 0.000815150 -0.000738534</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000168669 0.001344304 -0.001558243</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.020528507 0.010657359 0.015205642</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.017904576 0.018746498 -0.004166384</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.071244449</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011671229</scalar>
</list>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1153.23558781</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT24399S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-11-23T22:35:32.000</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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="44">N C C C C C C C H C H C H H H C C C C C H C C H H H C C C C H C H C H H H C H C H F O H</array>
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<atom elementType="H" id="a44" x3="0.11960829" y3="3.64752187" z3="0.24485421"/>
</atomArray>
<bondArray/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">337.26130319999976</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;24;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4616,1.7015,-.7708;-1.1853,.6934,-1.2155;.4561,1.802,.1453;-.4848,-1.0809,.4008;-.8238,-2.3836,1.0293;-1.5614,-3.359,.3401;-.4163,-2.6439,2.3482;-1.8875,-4.5627,.9585;-1.8596,-3.1926,-.697;-.7572,-3.8429,2.9676;.1524,-1.8951,2.9045;-1.4911,-4.8054,2.2739;-2.4494,-5.3188,.4063;-.4475,-4.0253,3.9986;-1.7506,-5.7494,2.7583;1.3054,.721,.6144;2.6808,1.0575,1.0562;3.5234,1.8377,.2496;3.1889,.6106,2.2805;4.8212,2.1367,.6483;3.1519,2.2032,-.7106;4.4782,.9058,2.7005;5.2981,1.6699,1.8748;5.463,2.7363,.0006;4.8187,.5354,3.6688;6.3154,1.9042,2.1947;-1.8915,.8996,-2.4906;-2.3836,-.1934,-3.2256;-2.0456,2.1999,-3.0026;-3.0165,.0144,-4.4463;-2.2512,-1.2139,-2.8608;-2.6845,2.4013,-4.2196;-1.6742,3.0487,-2.4266;-3.1706,1.3098,-4.9426;-3.3874,-.8395,-5.0164;-2.8098,3.4146,-4.6063;-3.6726,1.47,-5.8993;.8238,-.5524,.7133;1.515,-1.2834,1.1378;-1.3785,-.5148,-.4787;-2.3048,-1.0562,-.6774;2.4065,-.1103,3.0923;.714,2.9837,.6427;.1196,3.6475,.2449;</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 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-2-08</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">GFERNAN</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">SMD(DCM)-wB97x-D/def2-SVP</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RwB97XD</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#N</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Geom=AllCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Guess=TCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=Check</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">GenChk</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">RwB97XD/def2SVP</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="N" id="a1" x3="-0.461561" y3="1.701466" z3="-0.770755">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="-2.684535" y3="2.401318" z3="-4.219638">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="-1.674246" y3="3.048691" z3="-2.426563">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-3.17058" y3="1.309758" z3="-4.942552">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-2.80983" y3="3.414622" z3="-4.606252">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-3.672612" y3="1.470049" z3="-5.89934">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="0.823836" y3="-0.552358" z3="0.713251">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="1.514983" y3="-1.283354" z3="1.137803">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="-1.378461" y3="-0.514774" z3="-0.478688">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-2.304799" y3="-1.056165" z3="-0.677353">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="F" id="a42" x3="2.406498" y3="-0.110283" z3="3.092333">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a43" x3="0.713968" y3="2.983734" z3="0.642727">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="0.119608" y3="3.647522" z3="0.244854">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C24H17FNO"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">337.26130319999976</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/24C.F.N.O.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;3;4;5;6;7;8;10;12;16;17;18;19;20;22;23;27;28;29;30;32;34;38;40;42;1;43;9;11;13;14;15;21;24;25;26;31;33;35;36;37;39;41;44/rA:44nN0C0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0F0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4616,1.7015,-.7708;-1.1853,.6934,-1.2155;.4561,1.802,.1453;-.4848,-1.0809,.4008;-.8238,-2.3836,1.0293;-1.5614,-3.359,.3401;-.4163,-2.6439,2.3482;-1.8875,-4.5627,.9585;-1.8596,-3.1926,-.697;-.7572,-3.8429,2.9676;.1524,-1.8951,2.9045;-1.4911,-4.8054,2.2739;-2.4494,-5.3188,.4063;-.4475,-4.0253,3.9986;-1.7506,-5.7494,2.7583;1.3054,.721,.6144;2.6808,1.0575,1.0562;3.5234,1.8377,.2496;3.1889,.6106,2.2805;4.8212,2.1367,.6483;3.1519,2.2032,-.7106;4.4782,.9058,2.7005;5.2981,1.6699,1.8748;5.463,2.7363,.0006;4.8187,.5354,3.6688;6.3154,1.9042,2.1947;-1.8915,.8996,-2.4906;-2.3836,-.1934,-3.2256;-2.0456,2.1999,-3.0026;-3.0165,.0144,-4.4463;-2.2512,-1.2139,-2.8608;-2.6845,2.4013,-4.2196;-1.6742,3.0487,-2.4266;-3.1706,1.3098,-4.9426;-3.3874,-.8395,-5.0164;-2.8098,3.4146,-4.6063;-3.6726,1.47,-5.8993;.8238,-.5524,.7133;1.515,-1.2834,1.1378;-1.3785,-.5148,-.4787;-2.3048,-1.0562,-.6774;2.4065,-.1103,3.0923;.714,2.9837,.6427;.1196,3.6475,.2449;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">SMD(DCM)-wB97x-D/def2-SVP</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 12 16 16 17 17 18 18 19 19 20 20 22 22 23 27 27 28 28 29 29 30 30 32 32 34 38 40 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 27 40 16 43 5 38 40 6 7 8 9 10 11 12 13 12 14 15 17 38 18 19 20 21 22 42 23 24 23 25 26 28 29 30 31 32 33 34 35 34 36 37 39 41 44</array>
<array dataType="xsd:double" dictRef="cc:distance" size="47">1.3183 1.3005 1.4722 1.4282 1.4525 1.3078 1.4856 1.4455 1.3757 1.4037 1.4048 1.392 1.0919 1.3919 1.0925 1.3951 1.092 1.3951 1.0919 1.0922 1.4833 1.365 1.4033 1.3989 1.3902 1.0925 1.3877 1.3383 1.3962 1.0913 1.3921 1.0913 1.0919 1.4061 1.4059 1.3907 1.0918 1.3892 1.091 1.3957 1.0916 1.3965 1.0918 1.0923 1.0919 1.0912 0.9758</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="74">2 1 1 27 1 1 16 5 5 38 4 4 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 3 3 17 16 16 18 17 17 20 17 17 22 18 18 23 19 19 23 20 20 22 2 2 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 4 4 16 2 2 4 3</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 38 38 38 40 40 40 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="74">3 27 40 40 16 43 43 38 40 40 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 17 38 38 18 19 19 20 21 21 22 42 42 23 24 24 23 25 25 22 26 26 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 16 39 39 4 41 41 44</array>
<array dataType="xsd:double" dictRef="cc:angle" size="74">133.1667 116.6423 123.1689 120.032 125.6275 118.4828 115.742 115.8328 118.8873 125.1562 121.4355 119.5704 118.988 120.3873 120.2615 119.3265 120.4204 120.1321 119.4326 120.1845 119.6441 120.1702 120.1285 119.6443 120.2272 119.8825 120.0674 120.0494 118.0043 120.7572 121.142 120.7788 121.6686 117.5522 121.0169 119.1425 119.8368 122.3018 119.3871 118.3032 119.9244 119.8013 120.2742 118.9742 119.0971 121.9284 120.2244 120.2551 119.5202 120.7799 119.8406 119.3555 120.1307 120.6295 119.2197 120.2358 119.3389 120.4166 120.0664 119.7477 120.1851 120.0132 119.8409 120.1452 120.1968 119.8909 119.9123 130.1509 114.3501 115.43 126.161 116.1415 117.6244 109.8444</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="110">3 3 2 2 1 1 40 40 1 1 27 27 1 1 43 43 1 16 38 38 40 40 5 5 40 40 5 5 38 38 4 4 7 7 4 4 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 3 3 38 38 3 3 17 17 16 16 19 19 16 16 18 18 17 17 21 21 17 17 42 42 18 18 24 24 19 19 25 25 2 2 29 29 2 2 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="110">2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="110">27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 42 22 42 23 24 23 24 23 25 23 25 22 26 22 26 20 26 20 26 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="110">-165.4348 19.1248 24.9158 -159.7031 162.77 -15.4348 -21.6382 160.1569 -30.8099 152.3889 153.8979 -22.9033 147.9273 -35.6035 -27.5658 148.9034 1.9321 177.765 -142.4222 38.4757 33.7432 -145.3589 -160.4336 16.3665 23.6734 -159.5265 -176.8615 -0.1026 -1.0836 175.6753 -178.8417 2.9753 0.2655 -177.9175 178.1489 -0.4392 -0.9752 -179.5634 0.4617 -179.1262 178.6616 -0.9263 0.959 -179.0208 179.557 -0.4229 -0.4868 179.8154 179.0989 -0.5989 -0.2224 179.4754 179.7573 -0.5449 -49.902 130.3209 133.6431 -46.134 0.684 -176.0879 177.0416 0.2696 -178.8764 0.4107 0.9096 -179.8033 179.3082 -1.7326 -0.4758 178.4835 -0.6881 179.3499 -179.9703 0.0677 -0.1825 179.618 -179.1526 0.648 0.0015 -179.802 179.9633 0.1598 0.4259 -179.769 -179.3687 0.4363 -178.2472 0.1094 -0.0337 178.3228 178.5758 -2.4938 0.3453 179.2757 -0.2966 179.3909 -178.6762 1.0113 -0.3253 179.368 -179.2442 0.4492 0.3191 -179.6957 -179.367 0.6181 -0.0073 -179.9924 -179.6997 0.3152</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="110">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="126">0.00562 0.00743 0.00957 0.01099 0.01202 0.01324 0.01567 0.01596 0.01652 0.01711 0.01802 0.01863 0.01894 0.01898 0.01907 0.01908 0.01955 0.02298 0.02308 0.02319 0.02373 0.02421 0.02467 0.02478 0.02564 0.02641 0.02683 0.02710 0.02793 0.02891 0.02908 0.02952 0.02974 0.02993 0.03009 0.03027 0.03042 0.03143 0.03668 0.03800 0.04655 0.10615 0.10816 0.10854 0.11161 0.11355 0.11489 0.11617 0.11702 0.11957 0.12116 0.12158 0.12228 0.12500 0.12563 0.12763 0.13095 0.13824 0.16098 0.16862 0.17654 0.18509 0.18601 0.18680 0.18959 0.19222 0.19241 0.19307 0.19402 0.19784 0.19922 0.20205 0.20365 0.21221 0.22749 0.25151 0.26208 0.27653 0.28492 0.30689 0.30987 0.32684 0.33456 0.33822 0.34755 0.36368 0.36479 0.36510 0.36555 0.36571 0.36620 0.36655 0.36685 0.36733 0.36763 0.36780 0.36813 0.36912 0.37042 0.37276 0.37594 0.39095 0.40484 0.40696 0.41587 0.43574 0.43764 0.44177 0.44701 0.44969 0.47186 0.48234 0.48669 0.48868 0.49002 0.49093 0.49605 0.50578 0.51504 0.52767 0.52809 0.53520 0.53977 0.54562 0.59556 0.67823</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 64.56 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00018537 0.00000002</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
<array dataType="xsd:double" dictRef="g:lastval" size="231">2.49118 2.45758 2.78200 2.69890 2.74488 2.47147 2.80738 2.73169 2.59967 2.65266 2.65470 2.63046 2.06341 2.63027 2.06460 2.63640 2.06352 2.63631 2.06344 2.06405 2.80306 2.57943 2.65183 2.64346 2.62708 2.06455 2.62245 2.52893 2.63842 2.06227 2.63068 2.06221 2.06335 2.65709 2.65675 2.62797 2.06317 2.62526 2.06167 2.63751 2.06287 2.63909 2.06314 2.06419 2.06343 2.06203 1.84399 2.32420 2.03579 2.14970 2.09495 2.19261 2.06792 2.02008 2.02166 2.07497 2.18439 2.11945 2.08690 2.07673 2.10116 2.09896 2.08264 2.10173 2.09670 2.08449 2.09761 2.08818 2.09737 2.09664 2.08819 2.09836 2.09234 2.09557 2.09526 2.05956 2.10761 2.11433 2.10799 2.12352 2.05167 2.11214 2.07943 2.09155 2.13457 2.08370 2.06478 2.09308 2.09093 2.09918 2.07649 2.07864 2.12805 2.09831 2.09885 2.08602 2.10801 2.09161 2.08315 2.09668 2.10538 2.08078 2.09851 2.08286 2.10167 2.09555 2.08999 2.09763 2.09463 2.09162 2.09693 2.09783 2.09249 2.09286 2.27156 1.99579 2.01463 2.20193 2.02705 2.05293 1.91715 -2.88738 0.33379 0.43486 -2.78734 2.84087 -0.26939 -0.37766 2.79527 -0.53773 2.65969 2.68603 -0.39974 2.58182 -0.62140 -0.48111 2.59885 0.03372 3.10258 -2.48574 0.67153 0.58893 -2.53699 -2.80010 0.28565 0.41318 -2.78426 -3.08682 -0.00179 -0.01891 3.06611 -3.12138 0.05193 0.00463 -3.10525 3.10929 -0.00767 -0.01702 -3.13397 0.00806 -3.12634 3.11823 -0.01617 0.01674 -3.12450 3.13386 -0.00738 -0.00850 3.13837 3.12587 -0.01045 -0.00388 3.13244 3.13736 -0.00951 -0.87095 2.27453 2.33251 -0.80519 0.01194 -3.07331 3.08996 0.00471 -3.12198 0.00717 0.01588 -3.13816 3.12952 -0.03024 -0.00830 3.11512 -0.01201 3.13025 -3.14107 0.00118 -0.00319 3.13493 -3.12680 0.01131 0.00003 -3.13814 3.14095 0.00279 0.00743 -3.13756 -3.13057 0.00762 -3.11100 0.00191 -0.00059 3.11232 3.11673 -0.04352 0.00603 3.12895 -0.00518 3.13096 -3.11849 0.01765 -0.00568 3.13056 -3.12840 0.00784 0.00557 -3.13628 -3.13055 0.01079 -0.00013 -3.14146 -3.13635 0.00550</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
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<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">-1.808295e-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>
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<array dataType="xsd:integer" dictRef="g:atom3" size="109">2 2 3 3 27 27 27 27 40 40 40 40 16 16 16 16 43 43 5 5 5 5 38 38 38 38 40 40 40 40 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 17 17 17 17 38 38 38 38 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="109">27 40 16 43 28 29 28 29 4 41 4 41 17 38 17 38 44 44 6 7 6 7 16 39 16 39 2 41 2 41 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 18 19 18 19 4 39 4 39 20 21 20 21 22 42 22 42 23 24 23 24 23 25 23 25 22 26 22 26 20 26 20 26 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="109">-165.4348 19.1248 24.9158 -159.7031 162.77 -15.4348 -21.6382 160.1569 -30.8099 152.3889 153.8979 -22.9033 147.9273 -35.6035 -27.5658 148.9034 1.9321 177.765 -142.4222 38.4757 33.7432 -145.3589 -160.4336 16.3665 23.6734 -159.5265 -176.8615 -0.1026 -1.0836 175.6753 -178.8417 2.9753 0.2655 -177.9175 178.1489 -0.4392 -0.9752 -179.5634 0.4617 -179.1262 178.6616 -0.9263 0.959 -179.0208 179.557 -0.4229 -0.4868 179.8154 179.0989 -0.5989 -0.2224 179.4754 179.7573 -0.5449 -49.902 130.3209 133.6431 -46.134 0.684 -176.0879 177.0416 0.2696 -178.8764 0.4107 0.9096 -179.8033 179.3082 -1.7326 -0.4758 178.4835 -0.6881 179.3499 -179.9703 0.0677 -0.1825 179.618 -179.1526 0.648 0.0015 -179.802 179.9633 0.1598 0.4259 -179.769 -179.3687 0.4363 -178.2472 0.1094 -0.0337 178.3228 178.5758 -2.4938 0.3453 179.2757 -0.2966 179.3909 -178.6762 1.0113 -0.3253 179.368 -179.2442 0.4492 0.3191 -179.6957 -179.367 0.6181 -0.0073 -179.9924 -179.6997</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
<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="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.distmat">
<array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.318274 0.000000 1.300497 2.403097 0.000000 3.019024 2.500176 3.043300 0.000000 4.478751 3.825874 4.465320 1.485603 0.000000 5.296441 4.356961 5.544783 2.520454 1.403729 0.000000 5.349074 4.942553 5.037907 2.498066 1.404809 2.419769 0.000000 6.653084 5.731103 6.831060 3.794948 2.425871 1.391979 2.788806 0.000000 5.090404 3.977993 5.569422 2.748599 2.169693 1.091910 3.414375 2.149125 0.000000 6.693459 6.185357 6.426698 3.780378 2.427124 2.790072 1.391877 2.414949 3.881693 0.000000 5.178725 5.046112 4.623169 2.708751 2.169808 3.414153 1.092540 3.881279 4.324681 2.150695 0.000000 7.257402 6.519678 7.209798 4.288774 2.803513 2.415940 2.415134 1.395121 3.400533 1.395076 3.401337 0.000000 7.390613 6.354068 7.695195 4.671143 3.412623 2.152584 3.880681 1.091970 2.466930 3.406182 4.973178 2.161023 0.000000 7.452748 7.070872 7.044346 4.649261 3.413788 3.881969 2.152456 3.406567 4.973616 1.091923 2.468841 2.161550 4.311122 0.000000 8.344529 7.590753 8.289817 5.380989 3.895759 3.405501 3.404756 2.160159 4.299820 2.159926 4.301004 1.092246 2.491168 2.491739 0.000000 2.449872 3.090717 1.452527 2.548984 3.787400 4.994054 4.158526 6.183093 5.201321 5.533644 3.663018 6.412199 7.114855 6.087175 7.470053 0.000000 3.691448 4.498859 2.516613 3.876012 4.911659 6.165628 4.996201 7.243311 6.461648 6.283897 4.304239 7.298077 8.209664 6.654288 8.298695 1.483314 0.000000 4.115807 5.062433 3.069305 4.960561 6.109496 7.271171 6.325388 8.411051 7.428176 7.614483 5.687286 8.565908 9.322809 8.012391 9.574591 2.509934 1.403288 0.000000 4.881153 5.600181 3.666957 4.459897 5.160704 6.487587 4.857371 7.367543 6.986992 5.989802 3.985954 7.157955 8.394118 6.137379 8.067010 2.517091 1.398860 2.396252 0.000000 5.487354 6.452547 4.406744 6.210332 7.241868 8.428281 7.292146 9.486027 8.651320 8.500186 6.568302 9.522664 10.416555 8.772355 10.480019 3.790309 2.431530 1.390189 2.767189 0.000000 3.648677 4.620222 2.856746 5.024611 6.314501 7.366036 6.751557 8.599980 7.364201 8.084919 6.233896 8.921138 9.444755 8.598110 9.965553 2.713340 2.157775 1.092511 3.388827 2.153487 0.000000 6.089634 6.888750 4.848659 5.819531 6.459435 7.761240 6.056435 8.570914 8.276957 7.073239 5.157366 8.272394 9.591673 7.089667 9.115495 3.801675 2.440770 2.790463 1.387740 2.417454 3.882972 0.000000 6.338211 7.248259 5.143259 6.571264 7.390778 8.642817 7.175476 9.556023 9.027259 8.261479 6.344048 9.390572 10.536705 8.364110 10.271840 4.293085 2.809838 2.412160 2.394869 1.396192 3.402074 1.392095 0.000000 6.063573 7.060679 5.095418 7.078718 8.172894 9.306521 8.308096 10.403039 9.447781 9.527853 7.621289 10.507419 11.298488 9.830452 11.473800 4.660921 3.416618 2.152109 3.858485 1.091304 2.476121 3.407303 2.162541 0.000000 6.996513 7.741434 5.749127 6.435851 6.879399 8.182492 6.265573 8.849271 8.806779 7.124059 5.316541 8.383565 9.886420 6.974376 9.136915 4.659176 3.416047 3.881339 2.142332 3.418711 4.973831 1.091275 2.176155 4.326038 0.000000 7.400127 8.328011 6.208197 7.640160 8.409054 9.653275 8.125571 10.518402 10.058391 9.145967 7.274640 10.294058 11.497492 9.173363 11.133545 5.384944 3.901712 3.403337 3.384646 2.162814 4.305487 2.151285 1.091879 2.496507 2.507352 0.000000 2.376057 1.472171 3.643269 3.776419 4.930437 5.124252 6.176365 6.460151 4.468155 7.319145 6.410524 7.443718 6.882737 8.273496 8.472340 4.460134 5.788827 6.140872 6.975470 7.512913 5.504931 8.217075 8.446277 7.979290 9.115846 9.503378 0.000000 3.648428 2.502581 4.838204 4.188507 5.033271 4.838520 6.398663 6.069899 3.957708 7.370154 6.848696 7.232713 6.282080 8.403667 8.190050 5.402772 6.748802 7.148109 7.875018 8.505640 6.535399 9.132935 9.407097 8.975610 9.996883 10.461922 1.406071 0.000000 2.781864 2.490694 4.040530 4.978197 6.225526 6.504572 7.399230 7.838878 5.867646 8.591742 7.516205 8.787703 8.265234 9.503924 9.821717 5.147663 6.333833 6.459264 7.605026 7.777301 5.680474 8.761248 8.831684 8.104743 9.715842 9.849114 1.405894 2.427286 0.000000 4.783713 3.775292 6.028047 5.577052 6.367133 6.033813 7.745558 7.171929 5.067577 8.657292 8.229346 8.409469 7.232708 9.707538 9.312914 6.692433 7.989053 8.255147 9.171289 9.585923 7.536380 10.394323 10.574938 9.954278 11.292400 11.608582 2.423646 1.390659 2.793445 0.000000 4.008772 2.735107 5.045916 3.711552 4.305610 3.914480 5.704895 5.092551 2.958143 6.566090 6.283273 6.312088 5.250095 7.629505 7.238509 5.335688 6.695224 7.234139 7.704271 8.576639 6.744901 8.983585 9.366572 9.126923 9.781578 10.424314 2.175605 1.091780 3.422872 2.146685 0.000000 4.162475 3.766942 5.410646 6.189728 7.342267 7.431966 8.586988 8.714711 6.661936 9.713942 8.789767 9.773842 9.003038 10.669870 10.770244 6.489245 7.643740 7.670122 8.941762 8.950058 6.813027 10.071202 10.069675 9.181839 11.045753 11.062961 2.423532 2.794870 1.389230 2.420560 3.886379 0.000000 2.455060 2.693209 3.564671 5.144120 6.494302 6.980399 7.535718 8.332924 6.479173 8.799517 7.496482 9.155080 8.867969 9.634824 10.212491 4.852153 5.921208 5.970284 7.193772 7.244164 5.191494 8.290416 8.307546 7.545195 9.253614 9.300528 2.160984 3.413629 1.090988 3.884356 4.323305 2.157520 0.000000 4.989600 4.267604 6.267450 6.440473 7.403443 7.231411 8.739180 8.423465 6.325697 9.743930 9.104331 9.606969 8.547978 10.762117 10.542836 7.159611 8.383726 8.488058 9.649029 9.788288 7.660437 10.820471 10.877649 10.050362 11.772195 11.886002 2.795747 2.413875 2.412717 1.395710 3.398204 1.396548 3.404864 0.000000 5.748267 4.652535 6.956491 6.150548 6.745856 6.194713 8.143799 7.198047 5.150566 8.926497 8.739842 8.513157 7.095754 10.003187 9.339856 7.494183 8.791901 9.091627 9.929494 10.408064 8.400067 11.156313 11.367597 10.783647 12.027627 12.396432 3.412007 2.152222 3.885033 1.091624 2.465328 3.410533 4.975962 2.161425 0.000000 4.812515 4.641309 5.986960 7.119382 8.326037 8.479810 9.528898 9.770114 7.735668 10.688661 9.663255 10.800244 10.076116 11.617984 11.804150 7.172528 8.232011 8.134885 9.553740 9.352901 7.224030 10.620625 10.525456 9.493378 11.617314 11.480568 3.412401 3.886616 2.152052 3.410279 4.978131 1.091767 2.484854 2.161872 4.312695 0.000000 6.055310 5.359909 7.327593 7.507384 8.424488 8.167475 9.775012 9.306502 7.217436 10.740064 10.171617 10.532949 9.345887 11.771595 11.435453 8.232233 9.429477 9.472481 10.711125 10.745302 8.604387 11.862151 11.872213 10.948677 12.826781 12.863195 3.888069 3.402581 3.401586 2.158869 4.296130 2.159850 4.306478 1.092324 2.488957 2.489545 0.000000 2.989021 3.050975 2.449665 1.445546 2.483578 3.702179 2.930145 4.847099 4.020074 4.290610 2.656127 5.087577 5.790281 4.946873 6.149726 1.364973 2.481440 3.635259 3.066303 4.818110 3.878222 4.407886 5.128973 5.731077 5.087018 6.195693 4.443655 5.092248 5.442059 6.456837 4.760997 6.735449 5.391327 7.170143 7.116593 7.565552 8.248305 0.000000 4.056905 4.091075 3.409662 2.140908 2.586964 3.795930 2.654454 4.728971 4.289531 3.881011 2.313392 4.767866 5.704066 4.422003 5.765031 2.082175 2.616366 3.816238 2.773963 4.781981 4.272279 4.001845 4.855585 5.747851 4.541865 5.858464 5.434605 5.951988 6.477156 7.307607 5.493407 7.740474 6.453101 8.102435 7.880647 8.588897 9.165902 1.091918 0.000000 2.416139 1.428195 3.020329 1.375687 2.464575 2.965410 3.667498 4.325556 2.729488 4.831046 3.961629 5.098959 5.000882 5.765163 6.165863 3.150382 4.615780 5.485715 5.453454 6.836403 5.288278 6.813612 7.408615 7.589821 7.530596 8.496692 2.512291 2.942633 3.766242 4.324967 2.631512 4.919769 4.071853 5.144579 4.973153 5.875862 6.211773 2.504445 3.402320 0.000000 3.318249 2.145614 4.058127 2.115479 2.620682 2.625064 3.904051 3.891792 2.182432 4.842138 4.423924 4.840370 4.400600 5.842120 5.842714 4.226139 5.685848 6.572819 6.458135 7.920342 6.356163 7.827373 8.470439 8.670744 8.495113 9.556156 2.698865 2.691489 4.009467 3.982170 2.189801 4.964491 4.506349 4.953695 4.477331 5.973210 5.960018 3.460630 4.235227 1.091180 0.000000 5.141172 5.666043 4.018225 4.067712 4.456370 5.820102 3.865386 6.543366 6.485378 4.894596 2.881238 6.156759 7.610743 4.928920 7.013733 2.836176 2.363254 3.622590 1.338254 4.105229 4.513325 2.340477 3.607325 5.196530 2.562832 4.488145 7.117730 7.928944 7.893434 9.287412 7.638820 9.256980 7.555779 9.883304 9.992628 9.945010 10.968282 2.891415 2.447668 5.219360 6.107499 0.000000 2.241431 3.507979 1.307847 4.244613 5.596663 6.745340 5.988059 7.988499 6.823919 7.360169 5.406792 8.257990 8.887914 7.857358 9.317570 2.338895 2.783847 3.059575 3.799864 4.193709 2.895579 4.766716 4.925222 4.798675 5.656937 5.911824 4.577109 5.886688 4.638769 6.973672 6.219867 5.960842 3.889516 7.006230 7.966435 6.336765 8.020721 3.538502 4.369756 4.227929 5.213094 4.293968 0.000000 2.270761 3.544343 1.878589 4.769427 6.154670 7.206016 6.655356 8.482078 7.182773 8.017997 6.147748 8.841045 9.328502 8.560672 9.905400 3.179147 3.731785 3.855059 4.773553 4.954873 3.491982 5.704775 5.777865 5.426082 6.594766 6.725208 4.367886 5.750029 4.162921 6.711351 6.236903 5.417374 3.273070 6.572645 7.753278 5.671779 7.541449 4.284195 5.201728 4.482458 5.371489 5.240143 0.975797 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.2081549 0.1443851 0.0901559</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1153.23558781</scalar>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  10.1250, EpsInf=   2.0874)</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   135 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  0 Test12= 3.41D-14 1.00D-09 XBig12= 1.65D+02 4.80D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   132 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  1 Test12= 3.41D-14 1.00D-09 XBig12= 1.38D+01 5.53D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  2 Test12= 3.41D-14 1.00D-09 XBig12= 3.58D-01 6.36D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  3 Test12= 3.41D-14 1.00D-09 XBig12= 4.30D-03 6.03D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  4 Test12= 3.41D-14 1.00D-09 XBig12= 3.34D-05 5.56D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  5 Test12= 3.41D-14 1.00D-09 XBig12= 2.17D-07 3.15D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">128 vectors produced by pass  6 Test12= 3.41D-14 1.00D-09 XBig12= 1.27D-09 2.45D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">54 vectors produced by pass  7 Test12= 3.41D-14 1.00D-09 XBig12= 6.23D-12 1.64D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 3.41D-14 1.00D-09 XBig12= 3.18D-14 1.20D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   977 with   135 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      402.62 Bohr**3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT14217.800S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
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</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="44">N C C C C C C C H C H C H H H C C C C C H C C H H H C C C C H C H C H H H C H C H F O H</array>
<array dataType="xsd:double" dictRef="x:charge" size="44">-0.105179 0.129900 0.200894 0.079435 0.013153 -0.045491 -0.043990 -0.033186 0.052644 -0.033916 0.052677 -0.015568 0.055630 0.056765 0.059324 -0.026844 -0.053251 -0.020266 0.273673 -0.033970 0.056919 -0.090500 -0.008113 0.057623 0.063932 0.066125 0.011954 -0.030806 -0.017307 -0.033333 0.059653 -0.029002 0.047576 -0.000549 0.058899 0.059549 0.064830 0.038319 0.094113 -0.047423 0.093624 -0.204567 -0.126102 0.252151</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="27">N C C C C C C C C C C C C C C C C C C C C C C C C F O</array>
<array dataType="xsd:double" dictRef="x:charge" size="27">-0.105179 0.129900 0.200894 0.079435 0.013153 0.007154 0.008688 0.022444 0.022849 0.043755 -0.026844 -0.053251 0.036653 0.273673 0.023654 -0.026568 0.058012 0.011954 0.028848 0.030269 0.025565 0.030547 0.064281 0.132432 0.046201 -0.204567 0.126049</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
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<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">278.519 51.398 331.604 86.561 -48.259 324.703</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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