<?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-2-13</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">VOLGA</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">26-May-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">46</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">46</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">118</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">118</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">644</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17N5O10P2)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17N5O10P2)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM062X</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</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</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">6-31+g(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(smd,solvent=water)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">geom=connectivity</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">m062x</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scf=xqc</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="-2" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.34181" y3="0.98516" z3="-0.2347"/>
<atom elementType="C" id="a2" x3="0.72006" y3="0.88639" z3="0.8682"/>
<atom elementType="C" id="a3" x3="0.9190" y3="-0.63006" z3="0.95689"/>
<atom elementType="C" id="a4" x3="-1.20308" y3="-0.25071" z3="0.04507"/>
<atom elementType="H" id="a5" x3="1.1389" y3="-0.94123" z3="1.98299"/>
<atom elementType="H" id="a6" x3="-1.9123" y3="-0.01604" z3="0.85021"/>
<atom elementType="O" id="a7" x3="-0.27495" y3="-1.24184" z3="0.5045"/>
<atom elementType="C" id="a8" x3="3.34603" y3="-1.12484" z3="0.47694"/>
<atom elementType="C" id="a9" x3="1.9747" y3="-1.45185" z3="-1.20991"/>
<atom elementType="C" id="a10" x3="4.03076" y3="-1.51333" z3="-0.67323"/>
<atom elementType="C" id="a11" x3="5.43311" y3="-1.63478" z3="-0.55714"/>
<atom elementType="C" id="a12" x3="5.20707" y3="-0.98171" z3="1.65524"/>
<atom elementType="H" id="a13" x3="5.72764" y3="-0.76546" z3="2.58714"/>
<atom elementType="H" id="a14" x3="1.03244" y3="-1.51597" z3="-1.73467"/>
<atom elementType="N" id="a15" x3="2.01941" y3="-1.09669" z3="0.11618"/>
<atom elementType="N" id="a16" x3="3.15124" y3="-1.72545" z3="-1.72214"/>
<atom elementType="N" id="a17" x3="3.88441" y3="-0.83671" z3="1.67217"/>
<atom elementType="N" id="a18" x3="5.99918" y3="-1.35424" z3="0.63068"/>
<atom elementType="C" id="a19" x3="-1.93529" y3="-0.7655" z3="-1.17815"/>
<atom elementType="H" id="a20" x3="-2.62119" y3="0.00878" z3="-1.53877"/>
<atom elementType="H" id="a21" x3="-1.21719" y3="-0.99906" z3="-1.96562"/>
<atom elementType="O" id="a22" x3="-2.63893" y3="-1.97668" z3="-0.91341"/>
<atom elementType="P" id="a23" x3="-3.91699" y3="-1.9535" z3="0.10745"/>
<atom elementType="O" id="a24" x3="-4.68172" y3="-0.66296" z3="-0.06571"/>
<atom elementType="O" id="a25" x3="-3.48552" y3="-2.34961" z3="1.49417"/>
<atom elementType="O" id="a26" x3="-4.69865" y3="-3.1931" z3="-0.5990"/>
<atom elementType="C" id="a27" x3="-5.74675" y3="-3.81301" z3="0.15516"/>
<atom elementType="H" id="a28" x3="-6.22109" y3="-4.53954" z3="-0.50412"/>
<atom elementType="H" id="a29" x3="-5.34214" y3="-4.32154" z3="1.03384"/>
<atom elementType="H" id="a30" x3="-6.48592" y3="-3.06777" z3="0.47222"/>
<atom elementType="H" id="a31" x3="0.13142" y3="0.90684" z3="-1.22676"/>
<atom elementType="H" id="a32" x3="1.65331" y3="1.40052" z3="0.61422"/>
<atom elementType="O" id="a33" x3="0.21116" y3="1.32033" z3="2.11654"/>
<atom elementType="H" id="a34" x3="0.13405" y3="2.29364" z3="2.04984"/>
<atom elementType="O" id="a35" x3="-1.1569" y3="2.14115" z3="-0.17353"/>
<atom elementType="P" id="a36" x3="-0.41162" y3="3.59494" z3="-0.27391"/>
<atom elementType="O" id="a37" x3="0.21539" y3="3.92656" z3="1.06259"/>
<atom elementType="O" id="a38" x3="0.4732" y3="3.64458" z3="-1.49943"/>
<atom elementType="O" id="a39" x3="-1.77286" y3="4.4422" z3="-0.48937"/>
<atom elementType="C" id="a40" x3="-1.67222" y3="5.87167" z3="-0.39236"/>
<atom elementType="H" id="a41" x3="-0.94354" y3="6.25971" z3="-1.1100"/>
<atom elementType="H" id="a42" x3="-2.65907" y3="6.2699" z3="-0.62481"/>
<atom elementType="H" id="a43" x3="-1.38752" y3="6.16653" z3="0.62298"/>
<atom elementType="N" id="a44" x3="6.1935" y3="-2.11654" z3="-1.5450"/>
<atom elementType="H" id="a45" x3="7.25979" y3="-1.66438" z3="-1.58183"/>
<atom elementType="H" id="a46" x3="5.86108" y3="-1.7288" z3="-2.64411"/>
</atomArray>
<bondArray/>
<formula concise="C12H17N5O10P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">436.1034219999999</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">-2</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/12C.5N.10O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;9;10;11;12;19;27;40;15;16;17;18;44;7;22;24;25;26;33;35;37;38;39;23;36;5;6;13;14;20;21;28;29;30;31;32;34;41;42;43;45;46/rA:46nC0C0C0C0H0H0O0C0C0C0C0C0H0H0N0N0N0N0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3418,.9852,-.2347;.7201,.8864,.8682;.919,-.6301,.9569;-1.2031,-.2507,.0451;1.1389,-.9412,1.983;-1.9123,-.016,.8502;-.275,-1.2418,.5045;3.346,-1.1248,.4769;1.9747,-1.4519,-1.2099;4.0308,-1.5133,-.6732;5.4331,-1.6348,-.5571;5.2071,-.9817,1.6552;5.7276,-.7655,2.5871;1.0324,-1.516,-1.7347;2.0194,-1.0967,.1162;3.1512,-1.7254,-1.7221;3.8844,-.8367,1.6722;5.9992,-1.3542,.6307;-1.9353,-.7655,-1.1782;-2.6212,.0088,-1.5388;-1.2172,-.9991,-1.9656;-2.6389,-1.9767,-.9134;-3.917,-1.9535,.1075;-4.6817,-.663,-.0657;-3.4855,-2.3496,1.4942;-4.6986,-3.1931,-.599;-5.7467,-3.813,.1552;-6.2211,-4.5395,-.5041;-5.3421,-4.3215,1.0338;-6.4859,-3.0678,.4722;.1314,.9068,-1.2268;1.6533,1.4005,.6142;.2112,1.3203,2.1165;.1341,2.2936,2.0498;-1.1569,2.1412,-.1735;-.4116,3.5949,-.2739;.2154,3.9266,1.0626;.4732,3.6446,-1.4994;-1.7729,4.4422,-.4894;-1.6722,5.8717,-.3924;-.9435,6.2597,-1.11;-2.6591,6.2699,-.6248;-1.3875,6.1665,.623;6.1935,-2.1165,-1.545;7.2598,-1.6644,-1.5818;5.8611,-1.7288,-2.6441;</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=adenosine.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=adenosine.chk</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq 6-31+g(d,p) scrf=(smd,solvent=water) geom=connectivity m062</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1,57=2/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-55/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=1/2,8</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//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=110/2</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=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-55/1,2,3</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=2,8=3,13=1,38=5,53=1/2,8</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//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=110/2</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">Title Card Required</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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 10 10 11 11 12 12 12 19 19 19 22 23 23 23 26 27 27 27 33 35 36 36 36 39 40 40 40 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="48">2 4 31 35 3 32 33 5 7 15 6 7 19 10 15 17 14 15 16 11 16 18 44 13 17 18 20 21 22 23 24 25 26 27 28 29 30 34 36 37 38 39 40 41 42 43 45 46</array>
<array dataType="xsd:double" dictRef="cc:distance" size="48">1.5342 1.5321 1.1019 1.4158 1.532 1.0953 1.4162 1.0946 1.4158 1.4613 1.0983 1.4335 1.5157 1.3938 1.3751 1.3422 1.0804 1.3736 1.3121 1.4124 1.3852 1.3454 1.3365 1.0891 1.3307 1.3476 1.0954 1.091 1.4255 1.6359 1.5101 1.5053 1.6269 1.4323 1.0897 1.0929 1.0965 0.9786 1.6368 1.5131 1.5124 1.6178 1.4363 1.0939 1.0893 1.0949 1.1588 1.212</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 4 4 31 1 1 1 3 3 32 2 2 2 5 5 7 1 1 1 6 6 7 3 10 10 15 14 14 15 8 8 11 10 10 18 13 13 17 3 3 8 9 8 11 4 4 4 20 20 21 19 22 22 22 24 24 25 23 26 26 26 28 28 29 2 1 35 35 35 37 37 38 36 39 39 39 41 41 42 11 11 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 17 18 19 19 19 19 19 19 22 23 23 23 23 23 23 26 27 27 27 27 27 27 33 35 36 36 36 36 36 36 39 40 40 40 40 40 40 44 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="84">4 31 35 31 35 35 3 32 33 32 33 33 5 7 15 7 15 15 6 7 19 7 19 19 4 15 17 17 15 16 16 11 16 16 18 44 44 17 18 18 8 9 9 10 12 12 20 21 22 21 22 22 23 24 25 26 25 26 26 27 28 29 30 29 30 30 34 36 37 38 39 38 39 39 40 41 42 43 42 43 43 45 46 46</array>
<array dataType="xsd:double" dictRef="cc:angle" size="84">101.881 110.2054 114.8337 110.3937 109.0929 110.1314 101.2579 113.1289 111.4219 111.555 107.3934 111.5139 111.2084 107.4406 112.3687 110.2503 107.2931 108.2535 108.9352 104.6122 113.4631 109.3215 110.6239 109.6698 110.4664 105.2579 126.7006 128.0407 120.841 125.4534 113.6804 116.3548 110.832 132.8044 118.1895 122.3552 119.2335 116.2674 115.1179 128.613 125.5976 127.8415 106.2247 103.9931 111.3448 118.7892 109.1524 109.7085 112.1563 109.015 110.6471 106.0837 119.3065 109.6458 110.3166 95.3707 118.4027 110.9819 109.7087 116.9181 106.7693 110.7207 110.5722 109.7147 109.5508 109.472 105.8411 117.4152 109.2194 110.1967 95.1756 117.7834 110.5818 111.541 116.9542 110.8185 106.6167 110.418 109.5009 109.8538 109.5729 113.9777 113.5123 95.6658</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="107">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="107">4 4 4 31 31 31 35 35 35 2 2 2 31 31 31 35 35 35 2 4 31 1 1 1 32 32 32 33 33 33 1 3 32 2 5 15 2 2 5 5 7 7 1 6 19 1 1 1 6 6 6 7 7 7 15 15 17 17 10 10 17 17 10 15 14 14 16 16 14 15 8 8 16 16 8 11 10 44 10 10 18 18 13 18 13 17 4 20 21 19 19 19 22 24 25 23 23 23 1 1 1 35 37 38 36 36 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 19 19 19 22 22 22 23 23 23 26 26 26 35 35 35 36 36 36 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="107">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 35 35 35 3 3 3 3 3 3 3 3 3 33 33 33 7 7 7 15 15 15 15 15 15 7 7 7 19 19 19 19 19 19 19 19 19 10 10 10 10 15 15 15 15 17 17 15 15 15 15 16 16 11 11 11 11 16 16 18 18 44 44 44 44 17 17 18 18 22 22 22 23 23 23 26 26 26 27 27 27 36 36 36 39 39 39 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="107">3 32 33 3 32 33 3 32 33 6 7 19 6 7 19 6 7 19 36 36 36 5 7 15 5 7 15 5 7 15 34 34 34 4 4 4 8 9 8 9 8 9 3 3 3 20 21 22 20 21 22 20 21 22 11 16 11 16 3 9 3 9 12 12 3 8 3 8 10 10 18 44 18 44 9 9 12 12 45 46 45 46 8 8 11 11 23 23 23 24 25 26 27 27 27 28 29 30 37 38 39 40 40 40 41 42 43</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">644</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">644</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1095</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">644</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3401.3035706457</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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 19 out of a maximum of 249</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="132">0.00049 0.00400 0.00567 0.00724 0.00953 0.01189 0.01264 0.01297 0.01486 0.01505 0.02001 0.02069 0.02240 0.02301 0.02326 0.02342 0.02432 0.02500 0.02701 0.02855 0.02949 0.03052 0.03158 0.03298 0.03890 0.04088 0.04436 0.05016 0.05051 0.05171 0.05378 0.05522 0.05934 0.05990 0.06729 0.07251 0.07748 0.08097 0.08459 0.09939 0.10129 0.10134 0.10575 0.10578 0.11703 0.12813 0.13417 0.13877 0.15558 0.15736 0.15797 0.15996 0.15998 0.16000 0.16000 0.16001 0.16007 0.16010 0.16049 0.16052 0.16082 0.16419 0.16565 0.16820 0.18311 0.19640 0.20090 0.20866 0.20944 0.21931 0.22337 0.23209 0.23742 0.24880 0.24965 0.24980 0.24997 0.25013 0.25021 0.25085 0.25366 0.26026 0.26315 0.26919 0.28491 0.28856 0.31061 0.33485 0.33871 0.34065 0.34085 0.34197 0.34250 0.34273 0.34347 0.34369 0.34484 0.34752 0.34845 0.34899 0.34926 0.36034 0.37644 0.39102 0.39110 0.40105 0.40192 0.40647 0.41549 0.41638 0.42673 0.43957 0.44694 0.44936 0.46038 0.46369 0.47786 0.48249 0.48363 0.49575 0.50061 0.53214 0.53613 0.54738 0.55939 0.58258 0.61165 0.61733 0.72594 0.72977 0.73414 0.74891</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-4.33815444e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="239">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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</array>
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<module cmlx:templateRef="preddelta">
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6.047532 6.939548 6.367736 4.614271 6.768651 4.467403 4.959263 8.375694 6.923778 8.889867 10.250985 10.396877 11.169262 6.078483 7.073813 8.064508 9.185840 10.924150 3.723547 3.930777 4.336133 2.412674 1.626860 2.585790 2.562130 0.000000 7.237940 8.025731 7.430089 5.774687 7.681163 5.440871 6.055869 9.487277 8.188967 10.078413 11.412332 11.412823 12.118729 7.403061 8.227587 9.330405 10.194057 12.009932 5.058875 5.219631 5.738724 3.764639 2.609227 3.332548 3.007924 1.432326 0.000000 8.072222 8.916469 8.270398 6.623898 8.561714 6.392331 6.873768 10.205506 8.786512 10.690504 12.010859 12.162384 12.906258 7.954240 8.952308 9.861200 10.980351 12.679461 5.750279 5.892106 6.301587 4.423532 3.517167 4.194010 4.033883 2.034627 1.089719 0.000000 7.400920 7.993764 7.268766 5.889073 7.370979 5.507714 5.953254 9.274341 8.173472 9.932342 11.218556 11.082707 11.730237 7.494748 8.089146 9.299072 9.883355 11.730003 5.398608 5.724820 6.086948 4.074008 2.914942 3.876906 2.747260 2.086539 1.092884 1.784762 0.000000 7.394328 8.229115 7.810909 6.002224 8.058693 5.511260 6.473891 10.022090 8.776263 10.692469 12.048916 11.936378 12.607320 7.987759 8.738001 9.974568 10.675261 12.603134 5.360261 5.333420 6.162970 4.232000 2.823842 3.054117 3.250004 2.087478 1.096485 1.785908 1.787622 0.000000 1.101933 2.176182 2.783999 2.176770 3.838339 3.056507 2.789121 4.167018 2.993558 4.622604 5.917449 6.134715 6.975679 2.634361 3.063032 4.036547 5.052591 6.556916 2.659015 2.912165 2.448897 4.010943 5.133342 5.194089 5.575853 6.366562 7.664167 8.398780 7.899753 7.903998 0.000000 2.207640 1.095347 2.186289 3.348051 2.760784 3.843936 3.272960 3.043287 3.400995 3.974959 4.987193 4.403176 5.018373 3.795882 2.572576 4.180202 3.332009 5.145440 4.558758 4.984340 4.544591 5.671190 6.521843 6.697222 6.422255 7.932252 9.063797 9.926783 9.047341 9.286162 2.439071 0.000000 2.438534 1.416207 2.376936 2.959602 2.448094 2.810435 3.065890 4.300526 4.675500 5.513775 6.568869 5.520077 5.916372 4.852935 3.621214 5.714570 4.282876 6.546923 4.451173 4.806631 4.907525 5.307905 5.638795 5.712784 5.246071 7.200795 8.105233 9.087334 7.990123 8.173743 3.369716 2.084032 0.000000 2.675382 1.928741 3.218493 3.504390 3.388006 3.310782 3.880076 4.947406 5.295530 6.090353 7.092879 6.051375 6.398047 5.444522 4.334511 6.283658 4.899688 7.051294 4.905145 5.068539 5.365784 5.891170 6.182396 6.033958 5.913536 7.776612 8.687046 9.674853 8.647635 8.663582 3.557990 2.273059 0.978644 0.000000 1.415777 2.486484 3.642363 2.402274 4.407077 2.504427 3.561209 5.600549 4.877565 6.365270 7.604804 7.320974 7.966585 4.539270 4.544945 5.992402 6.139138 8.004615 3.172352 2.924909 3.616098 4.438515 4.946035 4.505448 5.326417 6.417113 7.525080 8.389694 7.793618 7.479867 2.071851 3.011032 2.791015 2.575489 0.000000 2.611007 3.149823 4.597393 3.939183 5.298541 4.068765 4.900923 6.079476 5.660452 6.781487 7.848001 7.499133 8.055383 5.508231 5.298445 6.564901 6.471679 8.149292 4.706663 4.398029 4.961415 6.034303 6.574058 6.033804 6.921900 8.035036 9.139222 9.998631 9.417587 9.046853 2.903222 3.141365 3.357976 2.718627 1.636766 0.000000 3.262710 3.087901 4.611832 4.527362 5.039381 4.485117 5.221520 5.971641 6.098092 6.867491 7.795940 7.025607 7.397575 6.173611 5.420632 6.951200 6.043345 7.843820 5.626885 5.492028 5.956854 6.848358 7.250104 6.805767 7.298863 8.808991 9.811804 10.749776 9.945764 9.704475 3.790370 2.941004 2.811280 1.909891 2.568823 1.513065 0.000000 3.055532 3.643380 4.950224 4.513162 5.796550 4.960997 5.334091 5.908172 5.320893 6.320031 7.304810 7.332389 7.984834 5.196094 5.242195 6.004891 6.463537 7.749961 5.035162 4.774502 4.963678 6.451922 7.293441 6.869033 7.782251 8.620479 9.850939 10.619975 10.183060 9.867745 2.772432 3.300900 4.306513 3.812783 2.583699 1.512370 2.590353 0.000000 3.750181 4.549884 5.921617 4.757482 6.600924 4.657232 5.961528 7.624215 7.021620 8.317693 9.426573 9.096014 9.635458 6.702262 6.739980 7.987889 8.033916 9.760004 5.255563 4.634237 5.665275 6.490909 6.771888 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11.408322 8.687860 8.758081 9.944320 9.929611 11.604696 7.094147 6.327595 7.530905 8.251655 8.351222 7.243496 8.914546 9.680337 10.573889 11.381848 11.051183 10.150879 6.075490 6.621378 6.344412 5.546702 4.416643 3.511349 4.074449 4.179520 2.035734 1.089260 1.782856 0.000000 5.354971 5.690516 7.185065 6.445848 7.665031 6.208963 7.492385 8.694361 8.526649 9.487788 10.429489 9.780161 10.126004 8.392595 8.038562 9.401241 8.828335 10.541601 7.183118 6.641766 7.620729 8.380836 8.520499 7.613668 8.813927 10.002975 10.900132 11.800575 11.216394 10.549346 5.778672 5.653457 5.317166 4.398907 4.109899 2.893073 2.789279 3.785120 2.087852 1.094942 1.791376 1.784515 0.000000 7.351716 6.693254 6.024068 7.792245 6.275112 8.709365 6.841518 3.630400 4.283972 2.408592 1.336464 3.535872 4.372303 5.199343 4.606801 3.072402 4.161734 2.313533 8.248464 9.067291 7.506266 8.856084 10.245931 11.071207 10.147627 10.986031 12.179415 12.691587 12.024290 12.874075 6.781664 6.135577 7.810718 8.312008 8.604487 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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H17N5O10P2(2-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.34246" y3="0.983977" z3="-0.231176">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.718761" y3="0.883343" z3="0.87218">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.919789" y3="-0.633079" z3="0.956392">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-1.20218" y3="-0.253956" z3="0.044202">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="1.139393" y3="-0.947066" z3="1.981697">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="-1.9123" y3="-0.022747" z3="0.849544">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="-0.272971" y3="-1.245171" z3="0.501281">
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="1.978192" y3="-1.446776" z3="-1.212138">
<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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<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="N" id="a16" x3="3.155494" y3="-1.717148" z3="-1.724353">
<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>
<atom elementType="C" id="a19" x3="-1.932785" y3="-0.766055" z3="-1.181104">
<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="H" id="a21" x3="-1.21379" y3="-0.996194" z3="-1.968767">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="-2.634892" y3="-1.97903" z3="-0.920559">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a23" x3="-3.913713" y3="-1.960769" z3="0.099442">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a24" x3="-4.68015" y3="-0.670785" z3="-0.070329">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a25" x3="-3.48268" y3="-2.360494" z3="1.48526">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-4.693117" y3="-3.199312" z3="-0.611341">
<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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<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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<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="O" id="a38" x3="0.469689" y3="3.648384" z3="-1.487211">
<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="a40" x3="-1.679678" y3="5.869059" z3="-0.374906">
<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="H" id="a42" x3="-2.666922" y3="6.266598" z3="-0.606858">
<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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</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.stoich">
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
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</property>
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</atom>
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</property>
</atom>
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</property>
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</property>
</atom>
<atom elementType="H" id="a34" x3="0.138439" y3="2.290252" z3="2.051254">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a35" x3="-1.142657" y3="2.14221" z3="-0.173642">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a36" x3="-0.392177" y3="3.593376" z3="-0.273393">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a37" x3="0.227398" y3="3.915313" z3="1.07111">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a38" x3="0.493803" y3="3.639941" z3="-1.490695">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a39" x3="-1.75015" y3="4.445537" z3="-0.490025">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="-1.644006" y3="5.874667" z3="-0.386092">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-0.912522" y3="6.259428" z3="-1.102661">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-2.628836" y3="6.276727" z3="-0.62049">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-1.359924" y3="6.161405" z3="0.629589">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a44" x3="6.195062" y3="-2.045733" z3="-1.578507">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="7.200213" y3="-2.019916" z3="-1.479203">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="5.7971" y3="-2.187407" z3="-2.495514">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H17N5O10P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">436.1034219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.5N.10O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;9;10;11;12;19;27;40;15;16;17;18;44;7;22;24;25;26;33;35;37;38;39;23;36;5;6;13;14;20;21;28;29;30;31;32;34;41;42;43;45;46/rA:46nC0C0C0C0H0H0O0C0C0C0C0C0H0H0N0N0N0N0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3389,.976,-.2339;.7216,.874,.8775;.916,-.643,.9661;-1.2042,-.2496,.0454;1.1346,-.9476,1.9922;-1.9132,-.0126,.85;-.2795,-1.2436,.513;3.3422,-1.1263,.4781;1.9625,-1.4895,-1.1932;4.0188,-1.5373,-.6651;5.4211,-1.6418,-.5579;5.2117,-.9514,1.6396;5.733,-.719,2.5633;1.02,-1.5602,-1.7176;2.0155,-1.1123,.1255;3.1386,-1.7637,-1.7061;3.8889,-.8154,1.6652;5.9956,-1.3375,.6214;-1.9298,-.7623,-1.1782;-2.6129,.0141,-1.5395;-1.2119,-1.006,-1.9651;-2.645,-1.9711,-.9136;-3.9238,-1.9432,.0986;-4.6852,-.651,-.0772;-3.5022,-2.3383,1.4939;-4.708,-3.1818,-.6067;-5.7665,-3.7898,.1469;-6.2415,-4.5166,-.5115;-5.3649,-4.2973,1.0275;-6.5043,-3.0419,.4534;.1425,.896,-1.218;1.6566,1.3856,.6246;.2127,1.3167,2.1179;.1384,2.2903,2.0513;-1.1427,2.1422,-.1736;-.3922,3.5934,-.2734;.2274,3.9153,1.0711;.4938,3.6399,-1.4907;-1.7502,4.4455,-.49;-1.644,5.8747,-.3861;-.9125,6.2594,-1.1027;-2.6288,6.2767,-.6205;-1.3599,6.1614,.6296;6.1951,-2.0457,-1.5785;7.2002,-2.0199,-1.4792;5.7971,-2.1874,-2.4955;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1549888 0.0955002 0.0660675</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
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<array dataType="xsd:integer" dictRef="x:elementType" size="46">6 6 6 6 1 1 8 6 6 6 6 6 1 1 7 7 7 7 6 1 1 8 15 8 8 8 6 1 1 1 1 1 8 1 8 15 8 8 8 6 1 1 1 7 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003050101 -0.004393848 -0.003878593</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000429697 -0.000887799 0.004393491</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000191207 -0.003475991 0.000456134</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001112243 0.001944730 -0.002012860</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000085624 0.001296539 -0.001217938</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000287200 -0.000094110 0.000429143</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002288503 0.002172296 0.000724262</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001843517 0.001776777 -0.000678921</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000587527 -0.000455359 0.001655454</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001718554 -0.002084173 0.000691945</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.021119801 0.011968229 0.025399273</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002873940 0.000539498 -0.000487146</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001505431 -0.000536642 -0.001967169</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000262862 0.000105899 -0.000723288</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002505939 -0.000398368 -0.000238545</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001182469 0.001521350 0.001789438</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001731299 -0.001356265 -0.001801207</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004324421 0.000952614 0.002228871</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002083042 0.002557115 0.001055850</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000256407 0.000022617 0.000424113</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.000049834 -0.000231051 0.000145068</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000960546 -0.001056241 0.004303633</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302006 0.000195960 0.002219840</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107482 0.000070461 0.000435405</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001434617 0.000526063 -0.003500095</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208310 -0.000110944 0.000667109</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000545880 0.001913292 0.000765004</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002705909 0.001402593 -0.006681646</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000109602 -0.000573975 0.001549645</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003497917 -0.000553286 0.004573808</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000048393 -0.000052069 -0.000016209</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000259587 0.001040430 0.001595778</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017282 -0.000404061 -0.000226705</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045761 -0.000170561 -0.000181517</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000274875 -0.000631395 -0.001059010</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.073869551 0.057716305 -0.125268044</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.067905926 -0.034791252 0.015824518</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.012703915 -0.034856938 0.083665619</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.125268044</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017141400</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2176.22862412</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT55822S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-05-26T14:26:01.000</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="46">C C C C H H O C C C C C H H N N N N C H H O P O O O C H H H H H O H O P O O O C H H H N H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.022253 0.068448 -0.411249 -0.536411 0.225544 0.211683 -0.296639 -0.053129 0.335728 0.031942 0.207998 0.206457 0.184824 0.231194 -0.145608 -0.404080 -0.282600 -0.448083 0.086246 0.203055 0.196058 -0.727748 2.122837 -0.965148 -0.975372 -0.748547 -0.306962 0.186503 0.184470 0.180096 0.235766 0.225613 -0.609956 0.460970 -0.813196 2.250130 -1.003137 -0.936690 -0.738436 -0.283557 0.185430 0.190756 0.187818 -0.645449 0.379174 0.375510</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="46">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="46">C C C C H H O C C C C C H H N N N N C H H O P O O O C H H H H H O H O P O O O C H H H N H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.001502 0.053603 -0.398498 -0.545183 0.224681 0.213214 -0.300017 -0.055602 0.363040 0.030133 0.212205 0.224605 0.181880 0.229660 -0.153324 -0.389835 -0.298396 -0.463693 0.082653 0.204115 0.197723 -0.726219 2.123462 -0.966459 -0.979149 -0.748651 -0.306906 0.186498 0.184753 0.181061 0.235061 0.223358 -0.610355 0.462545 -0.818723 2.254993 -1.008252 -0.931546 -0.739202 -0.283463 0.185276 0.190757 0.188127 -0.676890 0.389523 0.378941</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">15.7362 -4.6755 -6.0864</array>
<scalar dataType="xsd:double" dictRef="x:dipole">17.5081</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-260.5057 -244.9618 -209.9329</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-28.0486 -5.3160 11.1823</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.0389 -6.4950 28.5339 -28.0486 -5.3160 11.1823</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">263.0382 -7.7815 -30.6737 -67.2048 -5.9816 -114.0012 33.2858 -19.6833 -2.0025 23.4547</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12512.0735 -6867.9370 -1416.0555 1.4943 -797.9884 -258.0799 -19.3694 -1.2036 83.6645 -3072.8727 -2195.6356 -1613.8430 246.2415 -20.2783 -147.9416</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2176.2286241</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.456E-9</scalar>
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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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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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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 dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
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<atom elementType="P" id="a36" x3="-0.419348" y3="3.606357" z3="-0.261508">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a37" x3="0.200743" y3="3.927004" z3="1.083066">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a38" x3="0.463484" y3="3.665367" z3="-1.480557">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="O" id="a39" x3="-1.784408" y3="4.448871" z3="-0.471221">
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="C" id="a40" x3="-1.689169" y3="5.878298" z3="-0.361006">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-0.962331" y3="6.272009" z3="-1.077441">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-2.677631" y3="6.273722" z3="-0.59137">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-1.405032" y3="6.162625" z3="0.655338">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a44" x3="6.208667" y3="-1.975185" z3="-1.60702">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="7.213809" y3="-1.941977" z3="-1.509841">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="5.809745" y3="-2.115791" z3="-2.523775">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<bondArray/>
<formula concise="C12H17N5O10P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">436.1034219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.5N.10O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;9;10;11;12;19;27;40;15;16;17;18;44;7;22;24;25;26;33;35;37;38;39;23;36;5;6;13;14;20;21;28;29;30;31;32;34;41;42;43;45;46/rA:46nC0C0C0C0H0H0O0C0C0C0C0C0H0H0N0N0N0N0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3456,.9894,-.2341;.7182,.8906,.8745;.9246,-.6252,.9557;-1.2007,-.2442,.0415;1.1479,-.9328,1.9799;-1.9097,-.0164,.8488;-.2672,-1.2331,.5025;3.3534,-1.0874,.4601;1.9728,-1.4538,-1.2098;4.0306,-1.4879,-.6865;5.4339,-1.582,-.5828;5.2241,-.9032,1.6182;5.7456,-.6709,2.5418;1.0297,-1.5295,-1.7324;2.0258,-1.0822,.1105;3.1498,-1.7164,-1.7265;3.9003,-.7777,1.6474;6.0086,-1.2785,.5965;-1.925,-.757,-1.1828;-2.615,.0156,-1.539;-1.207,-.9915,-1.9724;-2.6302,-1.9726,-.922;-3.9069,-1.9592,.0931;-4.6787,-.6722,-.0751;-3.4791,-2.3573,1.4856;-4.6829,-3.2007,-.6161;-5.735,-3.8203,.1371;-6.2058,-4.5479,-.5236;-5.3274,-4.3287,1.0145;-6.4779,-3.0796,.4486;.1342,.9175,-1.2196;1.6486,1.4105,.6218;.2087,1.3236,2.118;.1267,2.2969,2.056;-1.1583,2.1489,-.1667;-.4193,3.6064,-.2615;.2007,3.927,1.0831;.4635,3.6654,-1.4806;-1.7844,4.4489,-.4712;-1.6892,5.8783,-.361;-.9623,6.272,-1.0774;-2.6776,6.2737,-.5914;-1.405,6.1626,.6553;6.2087,-1.9752,-1.607;7.2138,-1.942,-1.5098;5.8097,-2.1158,-2.5238;</scalar>
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<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">Title Card Required</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 = -2 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="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 10 10 11 11 12 12 12 19 19 19 22 23 23 23 26 27 27 27 33 35 36 36 36 39 40 40 40 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="48">2 4 31 35 3 32 33 5 7 15 6 7 19 10 15 17 14 15 16 11 16 18 44 13 17 18 20 21 22 23 24 25 26 27 28 29 30 34 36 37 38 39 40 41 42 43 45 46</array>
<array dataType="xsd:double" dictRef="cc:distance" size="48">1.5396 1.5261 1.0984 1.4176 1.532 1.0954 1.4119 1.0924 1.4125 1.4614 1.0983 1.4359 1.5121 1.3906 1.3729 1.3434 1.0809 1.3726 1.312 1.4103 1.3819 1.3465 1.3431 1.0858 1.33 1.3418 1.0955 1.0926 1.4293 1.6312 1.5101 1.5101 1.6269 1.4346 1.0897 1.0929 1.0943 0.9786 1.6368 1.515 1.5063 1.6178 1.4368 1.0939 1.0893 1.0929 1.0104 1.0096</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">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="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 4 4 31 1 1 1 3 3 32 2 2 2 5 5 7 1 1 1 6 6 7 3 10 10 15 14 14 15 8 8 11 10 10 18 13 13 17 3 3 8 9 8 11 4 4 4 20 20 21 19 22 22 22 24 24 25 23 26 26 26 28 28 29 2 1 35 35 35 37 37 38 36 39 39 39 41 41 42 11 11 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 17 18 19 19 19 19 19 19 22 23 23 23 23 23 23 26 27 27 27 27 27 27 33 35 36 36 36 36 36 36 39 40 40 40 40 40 40 44 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="84">4 31 35 31 35 35 3 32 33 32 33 33 5 7 15 7 15 15 6 7 19 7 19 19 4 15 17 17 15 16 16 11 16 16 18 44 44 17 18 18 8 9 9 10 12 12 20 21 22 21 22 22 23 24 25 26 25 26 26 27 28 29 30 29 30 30 34 36 37 38 39 38 39 39 40 41 42 43 42 43 43 45 46 46</array>
<array dataType="xsd:double" dictRef="cc:angle" size="84">101.8466 109.8808 114.4789 110.7267 109.3522 110.2734 101.2297 112.9734 111.4178 111.5578 107.7841 111.3536 110.8438 107.1633 112.3499 110.6133 107.4677 108.4006 109.0754 104.4982 113.3491 109.055 110.8733 109.7422 110.8041 105.1947 126.6436 128.1617 121.178 125.3311 113.4805 116.3096 110.9639 132.7264 118.2963 122.5122 119.187 116.0561 115.2568 128.687 125.6327 127.7237 106.3332 104.0184 111.3516 118.7113 109.013 110.069 112.1507 109.2819 110.3906 105.875 119.5228 109.7363 110.4838 95.497 118.1781 110.9788 109.6304 116.7759 106.67 110.4208 110.7926 109.7138 109.3385 109.847 106.2245 117.8257 108.7737 110.2639 95.1808 118.0396 110.4989 111.6678 116.8868 110.6017 106.5456 110.3266 109.4995 110.0396 109.7637 119.3991 120.3503 119.0114</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">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>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="107">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="107">4 4 4 31 31 31 35 35 35 2 2 2 31 31 31 35 35 35 2 4 31 1 1 1 32 32 32 33 33 33 1 3 32 2 5 15 2 2 5 5 7 7 1 6 19 1 1 1 6 6 6 7 7 7 15 15 17 17 10 10 17 17 10 15 14 14 16 16 14 15 8 8 16 16 8 11 10 44 10 10 18 18 13 18 13 17 4 20 21 19 19 19 22 24 25 23 23 23 1 1 1 35 37 38 36 36 36</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 19 19 19 22 22 22 23 23 23 26 26 26 35 35 35 36 36 36 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="107">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 35 35 35 3 3 3 3 3 3 3 3 3 33 33 33 7 7 7 15 15 15 15 15 15 7 7 7 19 19 19 19 19 19 19 19 19 10 10 10 10 15 15 15 15 17 17 15 15 15 15 16 16 11 11 11 11 16 16 18 18 44 44 44 44 17 17 18 18 22 22 22 23 23 23 26 26 26 27 27 27 36 36 36 39 39 39 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="107">3 32 33 3 32 33 3 32 33 6 7 19 6 7 19 6 7 19 36 36 36 5 7 15 5 7 15 5 7 15 34 34 34 4 4 4 8 9 8 9 8 9 3 3 3 20 21 22 20 21 22 20 21 22 11 16 11 16 3 9 3 9 12 12 3 8 3 8 10 10 18 44 18 44 9 9 12 12 45 46 45 46 8 8 11 11 23 23 23 24 25 26 27 27 27 28 29 30 37 38 39 40 40 40 41 42 43</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="107">36.2812 155.691 -78.0728 -81.1306 38.2792 164.5154 154.155 -86.4353 39.801 81.4775 -35.0241 -154.473 -161.7221 81.7762 -37.6727 -40.0159 -156.5175 84.0336 59.6644 173.1787 -64.8422 -146.5753 -25.7874 93.1719 93.0076 -146.2045 -27.2452 -29.5321 91.2558 -149.7849 -72.4613 177.3259 54.6608 4.1362 125.0701 -117.342 84.3534 -88.3576 -37.8347 149.4544 -157.4153 29.8737 19.7822 -96.7336 141.6347 -62.184 57.6665 175.2572 60.8802 -179.2694 -61.6786 -178.5838 -58.7334 58.8574 -179.6218 0.4524 0.3077 -179.6181 -174.846 -0.8486 5.226 179.2233 -0.2404 179.6731 -6.2469 179.9218 174.8676 1.0363 -179.5622 -0.731 -0.2146 179.016 179.6911 -1.0783 0.1522 -179.7572 0.0978 -179.159 174.2164 7.0565 -6.5595 -173.7194 -179.9897 0.1002 -179.9516 -0.041 66.7953 -54.9791 -173.1414 36.3869 -95.6468 151.0102 163.9589 -82.4482 49.906 174.0799 -66.7622 55.1681 -78.3158 52.5847 167.9681 168.5155 56.2503 -77.2653 57.5918 176.5179 -64.3895</array>
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</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>
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<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 79.24 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">0.00031405 0.00000013</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="239">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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</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">0.000022 0.000003 0.001964 0.000314</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-6.174888e-09</scalar>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31+G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">644</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">644</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">644</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1095</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">644</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">118</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">118</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3403.7523438899</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="1081">0.000000 1.539567 0.000000 2.374006 1.531990 0.000000 1.526079 2.379884 2.344784 0.000000 3.290430 2.175189 1.092446 3.122106 0.000000 2.151917 2.780108 2.900916 1.098310 3.386417 0.000000 2.342663 2.370532 1.412536 1.435945 2.067664 2.073162 0.000000 4.298492 3.320911 2.521514 4.650373 2.682866 5.384959 3.623736 0.000000 3.506524 3.378507 2.544470 3.619376 3.335523 4.623561 2.828087 2.197433 0.000000 5.049005 4.366476 3.617747 5.426190 3.965819 6.309470 4.466507 1.390585 2.123583 0.000000 6.335289 5.520473 4.859642 6.796894 5.035762 7.643881 5.813965 2.379281 3.519779 1.410267 0.000000 6.167148 4.906515 4.359064 6.648173 4.092293 7.229705 5.613150 2.207861 4.344126 2.660430 2.312882 0.000000 6.896724 5.522095 5.075423 7.394953 4.639342 7.867542 6.374056 3.198396 5.377854 3.745730 3.269626 1.085798 0.000000 3.237370 3.570637 2.838015 3.126189 3.761759 4.194225 2.600838 3.225220 1.080901 3.178258 4.552105 5.404789 6.422299 0.000000 3.167536 2.487022 1.461375 3.334245 2.070622 4.143506 2.331110 1.372866 1.372613 2.195274 3.513686 3.540376 4.462903 2.142100 0.000000 4.665450 4.413030 3.651928 4.921436 4.284786 5.926295 4.108310 2.284420 1.312035 1.381940 2.557981 4.018874 5.103924 2.128391 2.245129 0.000000 4.968904 3.675129 3.058839 5.374395 2.776781 5.913825 4.345832 1.343393 3.512233 2.443017 2.823589 1.329998 2.053413 4.497627 2.443070 3.581609 0.000000 6.797713 5.724608 5.138373 7.304275 5.065570 8.022220 6.276676 2.665610 4.425067 2.366940 1.346547 1.341763 2.054877 5.502424 4.017192 3.709591 2.408347 0.000000 2.538599 3.732754 3.565218 1.512095 4.413171 2.162447 2.411482 5.537998 3.959662 6.020774 7.429267 7.679590 8.527507 3.103009 4.169765 5.193245 6.476469 8.147397 0.000000 2.793063 4.207205 4.377573 2.136754 5.238473 2.490046 3.352527 6.390188 4.828591 6.866685 8.261442 8.500775 9.328680 3.963348 5.046070 6.022299 7.296012 8.977852 1.095451 0.000000 2.772661 3.918362 3.640309 2.148073 4.601058 3.066543 2.658364 5.169502 3.302534 5.416005 6.810433 7.366113 8.295807 2.312985 3.846809 4.423603 6.263690 7.664695 1.092649 1.784488 0.000000 3.803367 4.757799 4.240017 2.441086 4.876072 2.735221 2.856557 6.204582 4.641047 6.682562 8.080677 8.323805 9.156780 3.774581 4.851485 5.841344 7.118795 8.798677 1.429252 2.081778 2.022622 0.000000 4.635114 5.488484 5.085990 3.204277 5.492222 2.886936 3.733971 7.321657 6.043510 7.989644 9.372858 9.317513 10.041284 5.280813 5.997196 7.291622 8.047662 9.951625 2.645982 2.869330 3.534416 1.631191 0.000000 4.643543 5.698324 5.697584 3.506202 6.183901 2.991893 4.484433 8.060632 6.792736 8.768812 10.166188 10.049199 10.747824 6.005608 6.719605 8.068708 8.750917 10.725602 2.969398 2.622092 3.969169 2.569970 1.510079 0.000000 4.896575 5.342232 4.761671 3.426599 4.866461 2.889334 3.542119 7.024729 6.148513 7.865706 9.182648 8.824788 9.436886 5.600839 5.815515 7.393977 7.548321 9.590149 3.477984 3.940299 4.357201 2.581730 1.510133 2.591241 0.000000 6.042830 6.937819 6.367796 4.615141 6.773601 4.469562 4.962065 8.378977 6.906757 8.880608 10.245619 10.412508 11.186063 6.055842 7.072728 8.049140 9.201501 10.930486 3.728160 3.933619 4.336136 2.411621 1.626869 2.585759 2.564747 0.000000 7.233043 8.023735 7.431658 5.775602 7.688182 5.441445 6.060079 9.495911 8.174656 10.074040 11.413755 11.437009 12.145238 7.382680 8.229713 9.318802 10.216592 12.024365 5.063806 5.220977 5.740613 3.765108 2.609144 3.327346 3.008002 1.434598 0.000000 8.067668 8.914792 8.271564 6.625097 8.568162 6.393300 6.878098 10.213778 8.771218 10.685275 12.011831 12.186630 12.933100 7.932494 8.953919 9.848485 11.002828 12.693964 5.755913 5.894984 6.303535 4.424511 3.516601 4.189709 4.033667 2.035302 1.089718 0.000000 7.393207 7.988118 7.266859 5.887227 7.375218 5.504907 5.954072 9.282776 8.155106 9.926562 11.220635 11.110034 11.761157 7.469517 8.088681 9.284459 9.907672 11.746694 5.400127 5.722852 6.085706 4.071448 2.912253 3.870107 2.743104 2.084839 1.092885 1.784752 0.000000 7.391110 8.229711 7.815311 6.004524 8.068892 5.514733 6.479667 10.031149 8.764039 10.688862 12.049861 11.960015 12.633253 7.970176 8.741697 9.964102 10.697877 12.616670 5.365176 5.334199 6.164707 4.231954 2.826981 3.050720 3.254268 2.090520 1.094343 1.781819 1.789996 0.000000 1.098444 2.174174 2.781529 2.173023 3.832526 3.054196 2.784258 4.147819 3.000628 4.610042 5.894085 6.105349 6.939718 2.655676 3.057161 4.035935 5.027646 6.529156 2.654386 2.910904 2.451539 4.010349 5.131226 5.196300 5.576607 6.366262 7.663912 8.399460 7.895785 7.904451 0.000000 2.210532 1.095352 2.186313 3.345638 2.754353 3.840419 3.266972 3.028565 3.415263 3.973243 4.973450 4.373847 4.980456 3.816890 2.572406 4.188830 3.303119 5.122674 4.552481 4.979214 4.544670 5.668884 6.519044 6.697629 6.421495 7.929968 9.061678 9.925013 9.041979 9.286086 2.434561 0.000000 2.439536 1.411919 2.379461 2.959142 2.448057 2.809636 3.061587 4.295476 4.679797 5.511573 6.560539 5.510267 5.900512 4.862084 3.622149 5.716049 4.273820 6.536510 4.447144 4.801858 4.908733 5.307158 5.640511 5.716642 5.248717 7.202341 8.106288 9.088377 7.988438 8.178412 3.363071 2.078360 0.000000 2.678979 1.929599 3.222743 3.503876 3.388162 3.309877 3.876730 4.940815 5.304766 6.089848 7.083473 6.034528 6.373114 5.459641 4.336963 6.289143 4.884698 7.036391 4.901547 5.064050 5.368411 5.890385 6.183586 6.037293 5.915091 7.777940 8.686856 9.674970 8.644648 8.666667 3.554149 2.271255 0.978629 0.000000 1.417626 2.487695 3.646147 2.402576 4.407230 2.506959 3.560926 5.587646 4.885813 6.357773 7.586164 7.296291 7.934205 4.557299 4.544793 5.994475 6.119274 7.980873 3.172533 2.925100 3.622875 4.441139 4.949695 4.512327 5.331302 6.422190 7.528016 8.393593 7.793389 7.484338 2.072527 3.007536 2.787409 2.571631 0.000000 2.618188 3.155927 4.603734 3.940723 5.299477 4.071688 4.901771 6.065111 5.676847 6.777477 7.828336 7.464432 8.010043 5.535311 5.300888 6.573981 6.443860 8.118927 4.706899 4.398417 4.968690 6.037240 6.577571 6.040153 6.926756 8.039946 9.141706 10.002166 9.417139 9.050582 2.907589 3.142949 3.356692 2.717291 1.636782 0.000000 3.265441 3.087237 4.611209 4.521951 5.031846 4.478786 5.213710 5.955790 6.111473 6.864427 7.778833 6.989359 7.349475 6.195704 5.419268 6.959825 6.011613 7.814451 5.620767 5.486563 5.958972 6.843922 7.245713 6.804675 7.293562 8.805826 9.805569 10.744714 9.935894 9.700521 3.789928 2.939656 2.801551 1.899847 2.563270 1.514993 0.000000 3.060937 3.648364 4.955542 4.513435 5.795399 4.961219 5.334938 5.891222 5.343884 6.317524 7.283256 7.289549 7.929944 5.231651 5.245142 6.020009 6.429360 7.713928 5.034988 4.775022 4.971820 6.455138 7.294707 6.872591 7.785549 8.624182 9.852600 10.623211 10.181599 9.869131 2.779764 3.302816 4.300982 3.807013 2.579889 1.506305 2.590299 0.000000 3.754300 4.553601 5.926355 4.756963 6.600697 4.658038 5.961133 7.610161 7.035866 8.313005 9.406801 9.062523 9.591260 6.726807 6.741548 7.995826 8.007600 9.730074 5.256193 4.635040 5.673139 6.492551 6.773999 5.895738 7.281862 8.181637 9.184601 10.024612 9.581545 8.919274 4.087956 4.712905 4.521459 3.830160 2.403011 1.617776 2.574680 2.585663 0.000000 5.071801 5.674419 7.131745 6.155148 7.740824 6.021659 7.303418 8.638431 8.239530 9.331811 10.317139 9.884283 10.324488 8.009217 7.903886 9.108250 8.920664 10.554277 6.690187 6.051085 7.072705 7.926921 8.157892 7.206155 8.627828 9.563308 10.520466 11.363599 10.922987 10.189801 5.354525 5.662798 5.521978 4.686768 3.771965 2.604623 3.076468 3.283957 1.436830 0.000000 5.384991 5.966058 7.434141 6.615899 8.106183 6.644749 7.701063 8.668928 8.265616 9.235717 10.141095 9.849969 10.310197 8.078358 8.026465 9.008111 8.987120 10.411850 7.095442 6.487409 7.322528 8.413004 8.820080 7.939699 9.347127 10.187684 11.229815 12.036217 11.653548 10.963742 5.467441 5.773918 6.005711 5.177457 4.226999 2.840119 3.394049 2.998338 2.089771 1.093883 0.000000 5.787119 6.531342 7.935082 6.713077 8.554567 6.498478 7.959867 9.574176 9.040094 10.259257 11.292006 10.900803 11.357660 8.714102 8.759224 9.954404 9.899695 11.571444 7.095621 6.329739 7.540114 8.253037 8.352299 7.246876 8.913547 9.684393 10.572038 11.382413 11.045881 10.149329 6.081916 6.621053 6.338359 5.539676 4.416179 3.510483 4.073801 4.178609 2.035280 1.089259 1.782841 0.000000 5.355023 5.687741 7.182811 6.439426 7.656207 6.202665 7.484317 8.674298 8.538034 9.480359 10.405922 9.736432 10.069176 8.414098 8.034577 9.407409 8.791980 10.504107 7.178493 6.638119 7.624019 8.376764 8.517026 7.613534 8.807995 10.001706 10.893878 11.796270 11.206338 10.544962 5.778884 5.648712 5.306523 4.387716 4.104427 2.889063 2.785581 3.780172 2.085669 1.092946 1.791778 1.784974 0.000000 7.323350 6.672036 6.025853 7.785419 6.289976 8.704899 6.851083 3.635087 4.286283 2.414275 1.343063 3.538479 4.373581 5.199651 4.609121 3.072091 4.165768 2.319672 8.235298 9.045695 7.489584 8.865346 10.257471 11.071588 10.176568 11.005052 12.210572 12.724480 12.062042 12.899424 6.739229 6.101253 7.794768 8.286049 8.564731 8.768956 8.841242 8.052263 10.317353 11.207389 10.941657 12.167264 11.371483 0.000000 8.207584 7.476744 6.882327 8.723141 7.070491 9.618153 7.779278 4.417455 5.272241 3.319154 2.038859 3.850057 4.492984 6.201874 5.502772 4.076000 4.722586 2.515811 9.221094 10.021877 8.486937 9.861566 11.235668 12.045887 11.112282 11.996502 13.187596 13.705847 13.013506 13.877806 7.640815 6.837776 8.538026 8.995017 9.414418 9.518793 9.505325 8.775537 11.085556 11.905441 11.597663 12.891155 12.027343 1.010375 0.000000 7.264469 6.819872 6.180033 7.696098 6.589022 8.681653 6.845913 3.999363 4.109384 2.633475 2.047802 4.355413 5.267999 4.880493 4.725076 2.805395 4.778602 3.236776 7.966837 8.745775 7.127649 8.591762 10.064101 10.866838 10.120052 10.719741 11.969428 12.421349 11.893398 12.678760 6.566116 6.296431 8.046632 8.528949 8.502758 8.755708 8.999199 7.943085 10.245922 11.172141 10.876951 12.089403 11.432057 1.009627 1.740594 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H17N5O10P2(2-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.338882" y3="0.976029" z3="-0.233896">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.721591" y3="0.874042" z3="0.877527">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.916021" y3="-0.642977" z3="0.966079">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-1.204239" y3="-0.249573" z3="0.04535">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="1.134604" y3="-0.947619" z3="1.992166">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="-1.913197" y3="-0.012601" z3="0.850029">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="-0.279475" y3="-1.243595" z3="0.512972">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="3.342194" y3="-1.126295" z3="0.478101">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="1.962521" y3="-1.489529" z3="-1.193207">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="4.018841" y3="-1.537283" z3="-0.665124">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="5.421131" y3="-1.641828" z3="-0.557865">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="5.21168" y3="-0.9514" z3="1.639602">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="5.732978" y3="-0.718991" z3="2.563286">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a14" x3="1.019995" y3="-1.560233" z3="-1.717606">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a15" x3="2.015455" y3="-1.112323" z3="0.125497">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a16" x3="3.13861" y3="-1.763678" z3="-1.706131">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a17" x3="3.888897" y3="-0.815435" z3="1.665194">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a18" x3="5.995563" y3="-1.337462" z3="0.621363">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="-1.92976" y3="-0.76231" z3="-1.178231">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-2.612902" y3="0.014084" z3="-1.539538">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-1.211913" y3="-1.005964" z3="-1.96513">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="-2.644996" y3="-1.971089" z3="-0.913555">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a23" x3="-3.923849" y3="-1.943169" z3="0.098641">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a24" x3="-4.68523" y3="-0.65099" z3="-0.077177">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a25" x3="-3.502233" y3="-2.338261" z3="1.493862">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-4.707969" y3="-3.18184" z3="-0.606733">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="-5.766518" y3="-3.789753" z3="0.146917">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="-6.241528" y3="-4.5166" z3="-0.511523">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-5.364866" y3="-4.29728" z3="1.027536">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-6.504322" y3="-3.041874" z3="0.45336">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="0.142497" y3="0.895983" z3="-1.217993">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="1.656558" y3="1.385554" z3="0.624567">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a33" x3="0.212693" y3="1.316724" z3="2.117918">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="0.138439" y3="2.290252" z3="2.051254">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a35" x3="-1.142657" y3="2.14221" z3="-0.173642">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a36" x3="-0.392177" y3="3.593376" z3="-0.273393">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a37" x3="0.227398" y3="3.915313" z3="1.07111">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a38" x3="0.493803" y3="3.639941" z3="-1.490695">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a39" x3="-1.75015" y3="4.445537" z3="-0.490025">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="-1.644006" y3="5.874667" z3="-0.386092">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-0.912522" y3="6.259428" z3="-1.102661">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-2.628836" y3="6.276727" z3="-0.62049">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-1.359924" y3="6.161405" z3="0.629589">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a44" x3="6.195062" y3="-2.045733" z3="-1.578507">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="7.200213" y3="-2.019916" z3="-1.479203">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="5.7971" y3="-2.187407" z3="-2.495514">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H17N5O10P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">436.1034219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.5N.10O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;9;10;11;12;19;27;40;15;16;17;18;44;7;22;24;25;26;33;35;37;38;39;23;36;5;6;13;14;20;21;28;29;30;31;32;34;41;42;43;45;46/rA:46nC0C0C0C0H0H0O0C0C0C0C0C0H0H0N0N0N0N0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3389,.976,-.2339;.7216,.874,.8775;.916,-.643,.9661;-1.2042,-.2496,.0454;1.1346,-.9476,1.9922;-1.9132,-.0126,.85;-.2795,-1.2436,.513;3.3422,-1.1263,.4781;1.9625,-1.4895,-1.1932;4.0188,-1.5373,-.6651;5.4211,-1.6418,-.5579;5.2117,-.9514,1.6396;5.733,-.719,2.5633;1.02,-1.5602,-1.7176;2.0155,-1.1123,.1255;3.1386,-1.7637,-1.7061;3.8889,-.8154,1.6652;5.9956,-1.3375,.6214;-1.9298,-.7623,-1.1782;-2.6129,.0141,-1.5395;-1.2119,-1.006,-1.9651;-2.645,-1.9711,-.9136;-3.9238,-1.9432,.0986;-4.6852,-.651,-.0772;-3.5022,-2.3383,1.4939;-4.708,-3.1818,-.6067;-5.7665,-3.7898,.1469;-6.2415,-4.5166,-.5115;-5.3649,-4.2973,1.0275;-6.5043,-3.0419,.4534;.1425,.896,-1.218;1.6566,1.3856,.6246;.2127,1.3167,2.1179;.1384,2.2903,2.0513;-1.1427,2.1422,-.1736;-.3922,3.5934,-.2734;.2274,3.9153,1.0711;.4938,3.6399,-1.4907;-1.7502,4.4455,-.49;-1.644,5.8747,-.3861;-.9125,6.2594,-1.1027;-2.6288,6.2767,-.6205;-1.3599,6.1614,.6296;6.1951,-2.0457,-1.5785;7.2002,-2.0199,-1.4792;5.7971,-2.1874,-2.4955;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1549888 0.0955002 0.0660675</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">-2176.22862412</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=1111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</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   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  0 Test12= 6.21D-14 1.00D-09 XBig12= 1.50D+02 6.39D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   138 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  1 Test12= 6.21D-14 1.00D-09 XBig12= 1.56D+01 5.28D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  2 Test12= 6.21D-14 1.00D-09 XBig12= 2.93D-01 5.21D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  3 Test12= 6.21D-14 1.00D-09 XBig12= 3.28D-03 4.62D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  4 Test12= 6.21D-14 1.00D-09 XBig12= 2.47D-05 4.52D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  5 Test12= 6.21D-14 1.00D-09 XBig12= 1.52D-07 2.13D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">119 vectors produced by pass  6 Test12= 6.21D-14 1.00D-09 XBig12= 6.55D-10 1.47D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">34 vectors produced by pass  7 Test12= 6.21D-14 1.00D-09 XBig12= 2.58D-12 6.68D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 6.21D-14 1.00D-09 XBig12= 9.73D-15 5.46D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.41D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   984 with   141 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      344.41 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">PT42574.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-05-26T15:11:02.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="46">C C C C H H O C C C C C H H N N N N C H H O P O O O C H H H H H O H O P O O O C H H H N H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</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="29">C C C C O C C C C C N N N N C O P O O O C O O P O O O C N</array>
<array dataType="xsd:double" dictRef="x:charge" size="29">0.233559 0.276960 -0.173817 -0.331969 -0.300017 -0.055602 0.592700 0.030133 0.212205 0.406485 -0.153324 -0.389835 -0.298396 -0.463693 0.484490 -0.726219 2.123462 -0.966459 -0.979149 -0.748651 0.245407 -0.147810 -0.818723 2.254993 -1.008252 -0.931546 -0.739202 0.280696 0.091574</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">392.498 -16.442 293.622 -3.335 21.512 347.096</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">319.242 -12.218 244.074 -4.051 19.419 298.800</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-5.1055 -0.0019 -0.0006 0.0002 3.6642 7.7104 15.6696 21.5528 25.3564</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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</list>
</property>
<property dictRef="cc:zeropoint">
<list id="l716.zeropoint">
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<scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrener" units="nonsi:hartree">0.368120</scalar>
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<scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.275347</scalar>
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<scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal" units="nonsi:hartree">-2175.860504</scalar>
<scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-2175.859560</scalar>
<scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-2175.953277</scalar>
</list>
</property>
<property>
<module cmlx:templateRef="l716.thermoprops">
<list cmlx:templateRef="total">
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<scalar dataType="xsd:double" dictRef="cc:s.total">197.245</scalar>
</list>
<list cmlx:templateRef="elect">
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<scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
</list>
<list cmlx:templateRef="trans">
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<scalar dataType="xsd:double" dictRef="cc:s.trans">44.221</scalar>
</list>
<list cmlx:templateRef="rot">
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</list>
<list cmlx:templateRef="vib">
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<scalar dataType="xsd:double" dictRef="cc:s.vob">115.984</scalar>
</list>
<list cmlx:templateRef="vibn">
<list>
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</list>
<list>
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</list>
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</list>
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</list>
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</list>
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</list>
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</list>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">4.415</scalar>
</list>
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</list>
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<scalar dataType="xsd:double" dictRef="cc:s.vob">3.712</scalar>
</list>
<list>
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</list>
<list>
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</list>
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<list>
<scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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</list>
<list>
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</list>
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</list>
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</list>
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</list>
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<scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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</list>
<list cmlx:templateRef="totalv0">
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<list cmlx:templateRef="vibv0">
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<scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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<list cmlx:templateRef="trans">
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<list cmlx:templateRef="rot">
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<scalar dataType="xsd:double" dictRef="cc:logq.rot">7.443322</scalar>
<scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.138882</scalar>
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</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">15.7362 -4.6755 -6.0864</array>
<scalar dataType="xsd:double" dictRef="x:dipole">17.5081</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-260.5057 -244.9618 -209.9329</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-28.0486 -5.3160 11.1823</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.0389 -6.4950 28.5339 -28.0486 -5.3160 11.1823</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">263.0382 -7.7815 -30.6737 -67.2048 -5.9816 -114.0012 33.2858 -19.6833 -2.0025 23.4547</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12512.0733 -6867.9370 -1416.0555 1.4943 -797.9884 -258.0799 -19.3694 -1.2036 83.6645 -3072.8727 -2195.6355 -1613.8430 246.2415 -20.2783 -147.9416</array>
</list>
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