<?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-2-46</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">20-Jan-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">53</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">53</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">130</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">130</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">721</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: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>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="-2" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-3.17436" y3="0.81059" z3="-0.04239"/>
<atom elementType="C" id="a2" x3="-1.6525" y3="0.81059" z3="-0.04239"/>
<atom elementType="C" id="a3" x3="-1.18373" y3="2.25846" z3="-0.04239"/>
<atom elementType="C" id="a4" x3="-3.64357" y3="2.25491" z3="-0.14598"/>
<atom elementType="H" id="a5" x3="-0.76311" y3="2.01493" z3="-1.04997"/>
<atom elementType="H" id="a6" x3="-4.25531" y3="2.40253" z3="-1.07118"/>
<atom elementType="O" id="a7" x3="-2.41147" y3="3.14802" z3="-0.17557"/>
<atom elementType="C" id="a8" x3="1.27459" y3="2.89655" z3="0.58836"/>
<atom elementType="C" id="a9" x3="-0.3843" y3="3.95091" z3="1.86148"/>
<atom elementType="C" id="a10" x3="1.9345" y3="3.78525" z3="1.57839"/>
<atom elementType="C" id="a11" x3="3.36751" y3="3.85214" z3="1.59707"/>
<atom elementType="C" id="a12" x3="3.44495" y3="2.2462" z3="-0.2432"/>
<atom elementType="H" id="a13" x3="-1.34244" y3="4.24479" z3="2.23633"/>
<atom elementType="N" id="a14" x3="-0.07872" y3="2.98624" z3="0.74558"/>
<atom elementType="N" id="a15" x3="0.97479" y3="4.40501" z3="2.3261"/>
<atom elementType="N" id="a16" x3="2.09504" y3="2.13848" z3="-0.31195"/>
<atom elementType="N" id="a17" x3="4.0863" y3="3.10992" z3="0.71898"/>
<atom elementType="C" id="a18" x3="-4.54138" y3="2.61521" z3="1.05224"/>
<atom elementType="H" id="a19" x3="-5.56304" y3="2.41481" z3="0.80538"/>
<atom elementType="H" id="a20" x3="-4.25743" y3="2.02751" z3="1.90012"/>
<atom elementType="O" id="a21" x3="-4.38913" y3="4.00301" z3="1.36165"/>
<atom elementType="P" id="a22" x3="-5.22799" y3="4.94128" z3="0.20404"/>
<atom elementType="O" id="a23" x3="-6.86253" y3="4.44271" z3="0.14239"/>
<atom elementType="O" id="a24" x3="-4.50855" y3="4.72762" z3="-1.33247"/>
<atom elementType="O" id="a25" x3="-5.15174" y3="6.5918" z3="0.64459"/>
<atom elementType="C" id="a26" x3="-5.73422" y3="7.3893" z3="-0.38962"/>
<atom elementType="H" id="a27" x3="-5.84254" y3="8.39651" z3="-0.0451"/>
<atom elementType="H" id="a28" x3="-5.10074" y3="7.37344" z3="-1.2518"/>
<atom elementType="H" id="a29" x3="-6.69523" y3="6.99469" z3="-0.64582"/>
<atom elementType="H" id="a30" x3="-3.54736" y3="0.36082" z3="0.85398"/>
<atom elementType="H" id="a31" x3="-1.29052" y3="0.31291" z3="0.83293"/>
<atom elementType="O" id="a32" x3="-1.16873" y3="0.14546" z3="-1.2122"/>
<atom elementType="O" id="a33" x3="-3.67531" y3="0.04063" z3="-1.13833"/>
<atom elementType="P" id="a34" x3="-4.45946" y3="-1.35733" z3="-0.54256"/>
<atom elementType="O" id="a35" x3="-3.91934" y3="-1.67988" z3="1.04751"/>
<atom elementType="O" id="a36" x3="-6.15002" y3="-1.1006" z3="-0.52922"/>
<atom elementType="O" id="a37" x3="-4.09315" y3="-2.68946" z3="-1.55021"/>
<atom elementType="C" id="a38" x3="-5.10207" y3="-3.69193" z3="-1.40175"/>
<atom elementType="H" id="a39" x3="-5.98926" y3="-3.38373" z3="-1.9144"/>
<atom elementType="H" id="a40" x3="-4.75241" y3="-4.61408" z3="-1.81681"/>
<atom elementType="H" id="a41" x3="-5.31946" y3="-3.82808" z3="-0.36295"/>
<atom elementType="O" id="a42" x3="3.94403" y3="4.64196" z3="2.47734"/>
<atom elementType="N" id="a43" x3="4.31325" y3="1.48306" z3="-1.15126"/>
<atom elementType="H" id="a44" x3="4.95683" y3="0.93614" z3="-0.61583"/>
<atom elementType="H" id="a45" x3="5.08474" y3="3.16222" z3="0.73852"/>
<atom elementType="C" id="a46" x3="-1.30264" y3="-1.26865" z3="-1.04706"/>
<atom elementType="H" id="a47" x3="-1.70018" y3="-1.47828" z3="-0.07602"/>
<atom elementType="H" id="a48" x3="-1.9646" y3="-1.65389" z3="-1.79425"/>
<atom elementType="H" id="a49" x3="-0.34333" y3="-1.73187" z3="-1.14734"/>
<atom elementType="C" id="a50" x3="5.05833" y3="2.41221" z3="-2.01291"/>
<atom elementType="H" id="a51" x3="5.89054" y3="2.8112" z3="-1.4715"/>
<atom elementType="H" id="a52" x3="5.41228" y3="1.89077" z3="-2.87761"/>
<atom elementType="H" id="a53" x3="4.41449" y3="3.21097" z3="-2.31679"/>
</atomArray>
<bondArray/>
<formula concise="C14H21N5O11P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">476.12422199999986</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=1/14C.5N.11O.2P.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;9;10;11;12;18;26;38;46;50;14;15;16;17;43;7;21;23;24;25;32;33;35;36;37;42;22;34;5;6;13;19;20;27;28;29;30;31;39;40;41;44;45;47;48;49;51;52;53/rA:53nC0C0C0C0H0H0O0C0C0C0C0C0H0N0N0N0N0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0O0N0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1744,.8106,-.0424;-1.6525,.8106,-.0424;-1.1837,2.2585,-.0424;-3.6436,2.2549,-.146;-.7631,2.0149,-1.05;-4.2553,2.4025,-1.0712;-2.4115,3.148,-.1756;1.2746,2.8965,.5884;-.3843,3.9509,1.8615;1.9345,3.7853,1.5784;3.3675,3.8521,1.5971;3.4449,2.2462,-.2432;-1.3424,4.2448,2.2363;-.0787,2.9862,.7456;.9748,4.405,2.3261;2.095,2.1385,-.312;4.0863,3.1099,.719;-4.5414,2.6152,1.0522;-5.563,2.4148,.8054;-4.2574,2.0275,1.9001;-4.3891,4.003,1.3617;-5.228,4.9413,.204;-6.8625,4.4427,.1424;-4.5085,4.7276,-1.3325;-5.1517,6.5918,.6446;-5.7342,7.3893,-.3896;-5.8425,8.3965,-.0451;-5.1007,7.3734,-1.2518;-6.6952,6.9947,-.6458;-3.5474,.3608,.854;-1.2905,.3129,.8329;-1.1687,.1455,-1.2122;-3.6753,.0406,-1.1383;-4.4595,-1.3573,-.5426;-3.9193,-1.6799,1.0475;-6.15,-1.1006,-.5292;-4.0931,-2.6895,-1.5502;-5.1021,-3.6919,-1.4018;-5.9893,-3.3837,-1.9144;-4.7524,-4.6141,-1.8168;-5.3195,-3.8281,-.3629;3.944,4.642,2.4773;4.3133,1.4831,-1.1513;4.9568,.9361,-.6158;5.0847,3.1622,.7385;-1.3026,-1.2687,-1.0471;-1.7002,-1.4783,-.076;-1.9646,-1.6539,-1.7942;-.3433,-1.7319,-1.1473;5.0583,2.4122,-2.0129;5.8905,2.8112,-1.4715;5.4123,1.8908,-2.8776;4.4145,3.211,-2.3168;</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=02G.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=02G.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=2,38=5,53=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//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=2,38=5,53=1/2</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="55">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 R49 R50 R51 R52 R53 R54 R55</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="55">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 17 18 18 18 21 22 22 22 25 26 26 26 32 33 34 34 34 37 38 38 38 43 43 46 46 46 50 50 50</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="55">2 4 30 33 3 31 32 5 7 14 6 7 18 10 14 16 13 14 15 11 15 17 42 16 17 43 45 19 20 21 22 23 24 25 26 27 28 29 46 34 35 36 37 38 39 40 41 44 50 47 48 49 51 52 53</array>
<array dataType="xsd:double" dictRef="cc:distance" size="55">1.5219 1.5222 1.07 1.43 1.5219 1.07 1.43 1.1187 1.522 1.54 1.1189 1.522 1.54 1.4851 1.3654 1.4347 1.07 1.5064 1.5064 1.4347 1.3654 1.3559 1.3157 1.3559 1.4433 1.47 1.0 1.07 1.07 1.43 1.71 1.71 1.71 1.71 1.43 1.07 1.07 1.07 1.43 1.71 1.71 1.71 1.71 1.43 1.07 1.07 1.07 1.0 1.47 1.07 1.07 1.07 1.07 1.07 1.07</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="98">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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="98">2 2 2 4 4 30 1 1 1 3 3 31 2 2 2 5 5 7 1 1 1 6 6 7 3 10 10 14 13 13 14 8 8 11 10 10 17 16 16 17 3 3 8 9 8 11 11 12 4 4 4 19 19 20 18 21 21 21 23 23 24 22 25 25 25 27 27 28 2 1 33 33 33 35 35 36 34 37 37 37 39 39 40 12 12 44 32 32 32 47 47 48 43 43 43 51 51 52</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="98">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 14 14 14 15 16 17 17 17 18 18 18 18 18 18 21 22 22 22 22 22 22 25 26 26 26 26 26 26 32 33 34 34 34 34 34 34 37 38 38 38 38 38 38 43 43 43 46 46 46 46 46 46 50 50 50 50 50 50</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="98">4 30 33 30 33 33 3 31 32 31 32 32 5 7 14 7 14 14 6 7 18 7 18 18 4 14 16 16 14 15 15 11 15 15 17 42 42 17 43 43 8 9 9 10 12 12 45 45 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 28 29 28 29 29 46 34 35 36 37 36 37 37 38 39 40 41 40 41 41 44 50 50 47 48 49 48 49 49 51 52 53 52 53 53</array>
<array dataType="xsd:double" dictRef="cc:angle" size="98">107.9539 110.4015 110.5067 110.3901 110.5339 107.0727 107.9403 109.7736 109.7736 109.7736 109.7736 109.7804 84.7621 107.9138 132.1155 110.5928 107.094 110.3269 110.4863 107.9735 110.411 110.431 107.0824 110.474 107.9592 108.9272 118.713 132.3598 128.1009 128.1009 103.7983 118.713 108.9272 132.3598 119.7045 118.3181 121.9773 121.5825 121.0302 117.3873 128.4068 122.4196 109.1737 109.1737 119.7045 121.5825 119.2088 119.2088 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.5 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="120">4 4 4 30 30 30 33 33 33 2 2 2 30 30 30 33 33 33 2 4 30 1 1 1 31 31 31 32 32 32 1 3 31 2 5 14 2 2 5 5 7 7 1 6 18 1 1 1 6 6 6 7 7 7 14 14 16 16 10 10 16 16 10 14 13 13 15 15 13 14 8 8 15 15 8 11 10 10 42 42 17 43 16 16 43 43 16 16 17 17 4 19 20 18 18 18 21 23 24 22 22 22 2 2 2 1 1 1 33 35 36 34 34 34 12 12 12 44 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="120">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 12 12 12 12 12 12 12 12 12 12 18 18 18 21 21 21 22 22 22 25 25 25 32 32 32 33 33 33 34 34 34 37 37 37 43 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="120">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 33 33 33 3 3 3 3 3 3 3 3 3 32 32 32 7 7 7 14 14 14 14 14 14 7 7 7 18 18 18 18 18 18 18 18 18 10 10 10 10 14 14 14 14 16 16 14 14 14 14 15 15 11 11 11 11 15 15 17 17 17 17 16 16 17 17 17 17 43 43 43 43 21 21 21 22 22 22 25 25 25 26 26 26 46 46 46 34 34 34 37 37 37 38 38 38 50 50 50 50 50 50</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="120">3 31 32 3 31 32 3 31 32 6 7 18 6 7 18 6 7 18 34 34 34 5 7 14 5 7 14 5 7 14 46 46 46 4 4 4 8 9 8 9 8 9 3 3 3 19 20 21 19 20 21 19 20 21 11 15 11 15 3 9 3 9 12 12 3 8 3 8 10 10 17 42 17 42 9 9 12 45 12 45 8 8 11 45 11 45 44 50 44 50 22 22 22 23 24 25 26 26 26 27 28 29 47 48 49 35 36 37 38 38 38 39 40 41 51 52 53 51 52 53</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="120">4.1024 123.724 -115.5192 -116.6461 2.9755 123.7323 125.0901 -115.2883 5.4685 119.5013 -1.3604 -122.2296 -119.7431 119.3952 -1.474 -1.4694 -122.3312 116.7997 112.7637 -127.7953 -7.5149 -115.2488 -5.2768 136.388 125.1296 -124.8984 16.7665 4.3728 114.3448 -103.9904 -76.5338 164.9715 44.2189 4.4355 95.5223 -146.1805 72.6018 -107.3982 -25.9827 154.0173 -146.403 33.597 -1.9007 -122.7969 118.9291 -91.042 28.958 148.958 29.2905 149.2905 -90.7095 149.5921 -90.4079 29.5921 -180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 -124.0702 115.9298 55.9298 -64.0702 75.4265 -44.5735 -164.5735 55.4675 -64.5325 175.4675 174.1846 -65.8154 54.1847 170.1926 -69.8074 50.1926 -1.9324 118.0676 -121.9324 -20.3977 99.6023 -140.3977 -157.5773 82.4227 -37.5773 74.9385 -165.0615 -45.0615 79.7717 -160.2282 -40.2282 -40.2282 79.7718 -160.2282</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">721</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">721</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1219</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">721</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3847.9520779839</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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 56 out of a maximum of 283</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="153">0.00048 0.00145 0.00228 0.00290 0.00351 0.00456 0.00471 0.00525 0.00649 0.00721 0.01007 0.01139 0.01291 0.01329 0.01456 0.01525 0.01558 0.01633 0.01731 0.01852 0.01890 0.02114 0.02185 0.02340 0.03117 0.03414 0.03687 0.04090 0.04311 0.04470 0.05158 0.05203 0.05419 0.05577 0.05786 0.05939 0.06088 0.06677 0.06708 0.07254 0.07531 0.07609 0.08019 0.08139 0.10139 0.10162 0.10188 0.10296 0.10582 0.10594 0.10616 0.11752 0.13731 0.14300 0.15491 0.15528 0.15691 0.15753 0.15817 0.15912 0.15969 0.15984 0.15992 0.15999 0.16015 0.16020 0.16025 0.16080 0.16116 0.16166 0.16170 0.16297 0.16714 0.17072 0.17120 0.17859 0.18805 0.19341 0.20501 0.20668 0.21160 0.21689 0.22381 0.23019 0.23691 0.24056 0.24479 0.24581 0.24862 0.24953 0.25094 0.25157 0.25340 0.25859 0.26303 0.26664 0.26938 0.27338 0.28690 0.29133 0.29775 0.30183 0.30891 0.31531 0.31710 0.31827 0.32588 0.33545 0.33803 0.34550 0.34832 0.35128 0.35216 0.35451 0.36312 0.36822 0.36964 0.37119 0.37175 0.37198 0.37205 0.37219 0.37225 0.37228 0.37230 0.37232 0.37234 0.37237 0.37271 0.37294 0.37367 0.37376 0.37730 0.38474 0.39142 0.39509 0.40305 0.40547 0.40854 0.41207 0.41518 0.41825 0.45368 0.46177 0.47357 0.47709 0.48069 0.49822 0.50588 0.53125 0.54933 0.58627 0.62878</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-2.60186195e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="273">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 R49 R50 R51 R52 R53 R54 R55 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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</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">0.000023 0.000004 0.001651 0.000380</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.300955e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="55">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 R49 R50 R51 R52 R53 R54 R55</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="55">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 17 18 18 18 21 22 22 22 25 26 26 26 32 33 34 34 34 37 38 38 38 43 43 46 46 46 50 50 50</array>
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<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="98">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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
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</module>
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<formula concise="C14H21N5O11P2"/>
<property dictRef="cml:molmass">
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l601.state">
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</module>
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H21N5O11P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">476.12422199999986</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.5N.11O.2P.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;9;10;11;12;18;26;38;46;50;14;15;16;17;43;7;21;23;24;25;32;33;35;36;37;42;22;34;5;6;13;19;20;27;28;29;30;31;39;40;41;44;45;47;48;49;51;52;53/rA:53nC0C0C0C0H0H0O0C0C0C0C0C0H0N0N0N0N0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0O0N0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3504,-1.077,-1.0077;-.1338,-1.0318,-1.3951;-.755,-.2899,-.2093;1.5256,.2765,-.3186;-1.0659,-1.0009,.5622;2.2579,.2016,.491;.2498,.5779,.28;-3.2008,.3145,-.0811;-1.9662,1.5791,-1.3986;-3.9483,1.3185,-.6807;-5.3383,1.3979,-.3785;-4.8997,-.5637,1.0552;-1.0726,1.9372,-1.8927;-1.927,.4885,-.5543;-3.1587,2.104,-1.5006;-3.6098,-.642,.7799;-5.7267,.3987,.5142;1.9254,1.3702,-1.2978;2.9395,1.172,-1.6611;1.241,1.4036,-2.1498;1.8563,2.6637,-.6964;2.8941,3.0394,.5058;4.2349,2.3975,.24;2.2491,2.8102,1.8519;2.936,4.6332,.1835;3.4933,5.482,1.1971;3.5246,6.4882,.7799;2.8641,5.473,2.0907;4.5086,5.1643,1.4539;2.0074,-1.1948,-1.8764;-.2375,-.435,-2.3134;-.7628,-2.2757,-1.5428;1.5253,-2.1453,-.082;3.0134,-2.8186,.0086;3.3164,-3.5694,-1.2662;4.0215,-1.8007,.4838;2.6169,-3.8444,1.2019;3.6593,-4.7085,1.6779;4.4861,-4.1214,2.0876;3.2219,-5.3215,2.4651;4.022,-5.3522,.8714;-6.1718,2.2112,-.803;-5.4712,-1.4472,1.8872;-6.4477,-1.3338,2.1228;-6.711,.3959,.7712;-.2618,-3.0086,-2.6573;.7873,-3.2859,-2.5018;-.8668,-3.9117,-2.7393;-.3534,-2.4183,-3.5764;-4.7001,-2.4779,2.5605;-3.9251,-2.0407,3.1955;-5.3858,-3.0532,3.1801;-4.2284,-3.1465,1.837;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1294464 0.0820202 0.0580884</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.008699587 0.010174297 -0.006158869</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.170365087</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.035224317</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">-2330.01579996</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT240243S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-01-21T01:41:02.000</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="53">C C C C H H O C C C C C H N N N N C H H O P O O O C H H H H H O O P O O O C H H H O N H H C H H H C H H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
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<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="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C H H O C C C C C H N N N N C H H O P O O O C H H H H H O O P O O O C H H H O N H H C H H H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">-0.589037 0.111694 -0.825463 0.249064 0.219473 0.208769 -0.245164 0.236194 0.282127 -0.270763 0.791919 0.410399 0.232145 -0.133369 -0.368215 -0.537410 -0.623363 -0.128207 0.209617 0.201512 -0.675590 2.142452 -0.974191 -0.971117 -0.734665 -0.305737 0.186844 0.184943 0.181558 0.235096 0.234286 -0.321289 -0.796285 2.174957 -0.977942 -1.009933 -0.726730 -0.267553 0.185920 0.188379 0.184371 -0.700473 -0.424441 0.392433 0.410274 -0.142909 0.172428 0.182374 0.172204 -0.210952 0.191347 0.194449 0.193569</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">-26.1615 -10.2376 0.5414</array>
<scalar dataType="xsd:double" dictRef="x:dipole">28.0985</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-310.3612 -275.8378 -202.5683</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">52.2986 -45.9679 -13.6240</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-47.4387 -12.9154 60.3541 52.2986 -45.9679 -13.6240</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-508.2375 -37.1023 -6.9554 -24.2629 -289.3073 297.5142 -47.0120 -66.0889 116.8829 -73.6857</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14659.5624 -8053.2294 -1955.0486 1826.0829 -1601.1721 642.5330 -70.0211 -209.8094 -95.7721 -4391.9898 -2497.1876 -1683.7322 -155.6456 151.0352 198.7462</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="591">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
<property dictRef="cc:occupiedorbs">
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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<array dataType="xsd:integer" dictRef="g:atom3" size="98">4 30 33 30 33 33 3 31 32 31 32 32 5 7 14 7 14 14 6 7 18 7 18 18 4 14 16 16 14 15 15 11 15 15 17 42 42 17 43 43 8 9 9 10 12 12 45 45 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 28 29 28 29 29 46 34 35 36 37 36 37 37 38 39 40 41 40 41 41 44 50 50 47 48 49 48 49 49 51 52 53 52 53 53</array>
<array dataType="xsd:double" dictRef="cc:angle" size="98">101.4515 112.5226 107.7575 112.5685 110.9124 111.1669 102.1997 108.5361 115.748 110.2146 109.2442 110.5602 110.2856 106.0782 113.8537 110.8736 106.6938 109.1027 110.4677 105.7176 112.1139 107.4194 110.459 110.4612 110.8991 105.0529 128.6581 126.2886 121.1635 125.8038 113.0263 118.3059 111.0698 130.6232 111.5592 128.3185 120.1223 123.0212 120.4048 116.5724 126.9942 126.4043 106.5773 104.2724 112.7429 125.7123 115.661 118.6261 109.0629 111.0383 111.5548 109.0683 110.3867 105.6742 119.2022 109.6997 110.4953 95.5058 118.1394 111.0205 109.6542 116.7251 106.6751 110.429 110.7579 109.7055 109.3491 109.8657 112.4013 117.1592 109.901 110.3288 94.511 117.8382 110.8272 110.9777 116.55 110.492 106.6664 110.5241 109.5642 109.9705 109.5627 118.8258 121.9149 118.97 110.8306 106.8529 110.4557 109.4057 109.5786 109.6719 111.2126 107.7291 110.8871 109.1053 108.8684 108.9927</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="120">4 4 4 30 30 30 33 33 33 2 2 2 30 30 30 33 33 33 2 4 30 1 1 1 31 31 31 32 32 32 1 3 31 2 5 14 2 2 5 5 7 7 1 6 18 1 1 1 6 6 6 7 7 7 14 14 16 16 10 10 16 16 10 14 13 13 15 15 13 14 8 8 15 15 8 11 10 10 42 42 17 43 16 16 43 43 16 16 17 17 4 19 20 18 18 18 21 23 24 22 22 22 2 2 2 1 1 1 33 35 36 34 34 34 12 12 12 44 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="120">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 12 12 12 12 12 12 12 12 12 12 18 18 18 21 21 21 22 22 22 25 25 25 32 32 32 33 33 33 34 34 34 37 37 37 43 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="120">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 33 33 33 3 3 3 3 3 3 3 3 3 32 32 32 7 7 7 14 14 14 14 14 14 7 7 7 18 18 18 18 18 18 18 18 18 10 10 10 10 14 14 14 14 16 16 14 14 14 14 15 15 11 11 11 11 15 15 17 17 17 17 16 16 17 17 17 17 43 43 43 43 21 21 21 22 22 22 25 25 25 26 26 26 46 46 46 34 34 34 37 37 37 38 38 38 50 50 50 50 50 50</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="120">3 31 32 3 31 32 3 31 32 6 7 18 6 7 18 6 7 18 34 34 34 5 7 14 5 7 14 5 7 14 46 46 46 4 4 4 8 9 8 9 8 9 3 3 3 19 20 21 19 20 21 19 20 21 11 15 11 15 3 9 3 9 12 12 3 8 3 8 10 10 17 42 17 42 9 9 12 45 12 45 8 8 11 45 11 45 44 50 44 50 22 22 22 23 24 25 26 26 26 27 28 29 47 48 49 35 36 37 38 38 38 39 40 41 51 52 53 51 52 53</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="120">-36.1301 80.3161 -154.7277 -156.6552 -40.209 84.7472 80.4394 -163.1145 -38.1583 146.604 30.6922 -89.7281 -92.9032 151.185 30.7647 32.3657 -83.546 156.0337 154.7998 -94.9854 31.0676 -90.2687 29.8549 149.8442 154.5043 -85.3722 34.6172 32.8402 152.9638 -87.0469 -67.1562 178.2066 56.7516 -10.9345 108.8056 -133.9737 117.7504 -64.2803 -4.1448 173.8245 -123.9813 53.988 -12.8254 -130.7961 108.6684 -68.108 52.1071 169.6985 55.5648 175.7799 -66.6287 174.2653 -65.5195 52.0719 179.9815 -0.3669 0.197 179.8486 178.636 0.3412 -1.5728 -179.8676 -0.1372 -179.879 0.606 178.9139 -178.5256 -0.2177 -179.0934 -0.0096 -0.0498 179.9444 -179.6215 0.3727 0.2366 179.8325 -0.131 -179.8246 179.8743 0.1807 -0.0596 179.4678 0.2012 179.8866 -179.343 0.3424 176.5402 2.7837 -3.9029 -177.6594 66.7239 -54.7044 -172.4966 35.8013 -96.1595 150.4643 165.431 -81.001 51.3555 174.9555 -65.8889 56.0471 65.7107 -175.1654 -55.9295 -68.5069 63.079 177.4221 -179.5142 67.1987 -65.7188 61.0953 -179.8894 -60.8581 59.9294 179.4466 -61.3634 -113.8184 5.6988 124.8888</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="120">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="153">0.00023 0.00090 0.00177 0.00212 0.00247 0.00283 0.00298 0.00308 0.00386 0.00446 0.00473 0.00548 0.00601 0.00665 0.00763 0.01074 0.01097 0.01345 0.01516 0.01702 0.01913 0.01984 0.02279 0.02398 0.02856 0.03143 0.03939 0.04019 0.04155 0.04771 0.04840 0.05097 0.05238 0.05577 0.05742 0.05931 0.06008 0.06063 0.06120 0.06161 0.06672 0.06881 0.07955 0.08361 0.08529 0.08553 0.08579 0.08608 0.08610 0.08645 0.10332 0.11184 0.11756 0.12032 0.12701 0.12770 0.12848 0.12882 0.13208 0.13560 0.13999 0.14602 0.14761 0.14896 0.15040 0.15764 0.16308 0.16515 0.16650 0.17204 0.17305 0.17471 0.17683 0.18013 0.18076 0.18179 0.18453 0.18623 0.18918 0.18984 0.19036 0.19159 0.19325 0.19366 0.19731 0.19933 0.20731 0.21403 0.22133 0.23114 0.23537 0.23998 0.24381 0.24891 0.25212 0.25940 0.26654 0.26734 0.26765 0.26972 0.28559 0.29945 0.31458 0.32675 0.33058 0.33187 0.33568 0.33863 0.34053 0.34197 0.34290 0.34336 0.34413 0.34469 0.34484 0.34553 0.34593 0.34660 0.34735 0.35128 0.35351 0.35420 0.35511 0.35554 0.35721 0.35958 0.36250 0.37053 0.37276 0.38005 0.38702 0.38967 0.39552 0.39716 0.40166 0.41766 0.41842 0.42652 0.42736 0.43565 0.45180 0.45694 0.47695 0.49172 0.50581 0.50976 0.52528 0.52662 0.58181 0.58283 0.60283 0.64457 0.74568</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 82.90 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00114297 0.00000223 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000151 0.00000054 0.00000054</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="273">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 R49 R50 R51 R52 R53 R54 R55 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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</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">0.000023 0.000004 0.006087 0.001143</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">-4.834114e-08</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">721</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">721</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">721</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1219</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">721</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">130</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">130</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3979.5025205010</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</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.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1294464 0.0820202 0.0580884</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">-2330.01579996</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=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111</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   162 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  0 Test12= 7.68D-14 1.00D-09 XBig12= 1.55D+02 4.67D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   159 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  1 Test12= 7.68D-14 1.00D-09 XBig12= 1.49D+01 4.20D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  2 Test12= 7.68D-14 1.00D-09 XBig12= 3.36D-01 4.72D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  3 Test12= 7.68D-14 1.00D-09 XBig12= 4.38D-03 3.88D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  4 Test12= 7.68D-14 1.00D-09 XBig12= 3.46D-05 4.03D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  5 Test12= 7.68D-14 1.00D-09 XBig12= 2.12D-07 2.50D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">126 vectors produced by pass  6 Test12= 7.68D-14 1.00D-09 XBig12= 9.52D-10 1.77D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">33 vectors produced by pass  7 Test12= 7.68D-14 1.00D-09 XBig12= 3.67D-12 1.05D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 7.68D-14 1.00D-09 XBig12= 1.32D-14 6.16D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1116 with   162 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      384.66 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">PT65348.200S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-01-21T02:50:04.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<array dataType="xsd:double" dictRef="g:alphavirt" size="591">0.00993 0.01384 0.01653 0.01775 0.02179 0.02797 0.02933 0.03298 0.03583 0.03980 0.04056 0.04559 0.05011 0.05194 0.05442 0.05825 0.06127 0.06318 0.06574 0.07000 0.07101 0.07218 0.08053 0.08157 0.08531 0.08589 0.09236 0.09632 0.09697 0.10241 0.10465 0.10761 0.11387 0.11672 0.12101 0.12231 0.12391 0.12810 0.13061 0.13402 0.13563 0.14172 0.14438 0.14673 0.15020 0.15184 0.15554 0.15871 0.16203 0.16632 0.16777 0.16983 0.17065 0.17649 0.17861 0.18028 0.18084 0.18625 0.19088 0.19223 0.19394 0.19710 0.19898 0.19924 0.20193 0.20442 0.20635 0.20853 0.20990 0.21508 0.21697 0.21777 0.22059 0.22211 0.22522 0.22636 0.22879 0.23260 0.23549 0.23901 0.24055 0.24290 0.24292 0.24581 0.24924 0.25211 0.25474 0.25584 0.25731 0.26027 0.26260 0.26561 0.26760 0.27043 0.27284 0.27598 0.27876 0.27966 0.28242 0.28405 0.28560 0.29022 0.29115 0.29479 0.29546 0.29969 0.30141 0.30377 0.30633 0.30879 0.30962 0.31214 0.31669 0.31815 0.31855 0.32249 0.32429 0.32642 0.32881 0.33090 0.33459 0.33625 0.33670 0.34169 0.34333 0.34704 0.34813 0.34983 0.35074 0.35254 0.35441 0.35970 0.36400 0.36492 0.36690 0.36964 0.37092 0.37583 0.37808 0.38106 0.38586 0.39020 0.39216 0.39310 0.39854 0.39971 0.40495 0.40568 0.40976 0.41317 0.41813 0.42114 0.42339 0.42743 0.43218 0.43249 0.43511 0.43561 0.44233 0.44858 0.45113 0.45355 0.46110 0.46286 0.46618 0.47339 0.47858 0.48394 0.48777 0.49242 0.49654 0.50325 0.50701 0.51216 0.51834 0.52534 0.53563 0.54014 0.55595 0.55812 0.56695 0.57402 0.58019 0.60452 0.62082 0.63847 0.63958 0.66585 0.67460 0.67688 0.68808 0.70213 0.70327 0.70902 0.72220 0.73701 0.74219 0.74508 0.74879 0.75665 0.76127 0.76364 0.77155 0.77283 0.78177 0.78423 0.79050 0.79382 0.79981 0.81479 0.82361 0.83069 0.83561 0.83869 0.84624 0.84776 0.85916 0.86337 0.87043 0.87421 0.88706 0.89109 0.90158 0.90601 0.91728 0.92269 0.92377 0.93255 0.94102 0.95149 0.96558 0.96697 0.98099 0.98867 0.99302 1.00005 1.00478 1.01381 1.02677 1.02779 1.03283 1.04380 1.04480 1.05256 1.05859 1.06036 1.06381 1.07036 1.07687 1.08207 1.08692 1.08847 1.09077 1.09963 1.10040 1.11259 1.12219 1.12902 1.13913 1.14145 1.14570 1.14961 1.15639 1.16140 1.16628 1.17760 1.17823 1.18183 1.18897 1.19185 1.19897 1.20393 1.20884 1.22797 1.23162 1.23896 1.25052 1.26125 1.26376 1.27033 1.27665 1.28693 1.29011 1.30125 1.30945 1.31011 1.31592 1.32295 1.32741 1.33607 1.33934 1.34432 1.34742 1.35317 1.36176 1.36612 1.36897 1.37272 1.38034 1.38475 1.39040 1.39457 1.39858 1.40272 1.40759 1.41273 1.41574 1.42458 1.42627 1.42810 1.43402 1.43921 1.44120 1.44743 1.44851 1.45839 1.46266 1.47112 1.47360 1.47540 1.47832 1.48993 1.50033 1.50669 1.51350 1.52097 1.53057 1.53712 1.54182 1.54878 1.55557 1.55927 1.57307 1.57561 1.59164 1.60392 1.61670 1.62410 1.63647 1.64046 1.64839 1.65199 1.65313 1.66421 1.67913 1.67978 1.69969 1.70320 1.72335 1.72850 1.73819 1.74891 1.75212 1.75799 1.76673 1.77986 1.78411 1.79195 1.79919 1.80305 1.80944 1.82167 1.83180 1.83611 1.84185 1.84495 1.85139 1.86057 1.86720 1.88058 1.88438 1.88918 1.89352 1.89533 1.89777 1.90643 1.91250 1.92401 1.92905 1.93038 1.93582 1.94660 1.95282 1.95725 1.96122 1.97935 1.98151 1.98774 1.99377 1.99911 2.00763 2.01055 2.01525 2.01769 2.02182 2.02976 2.03422 2.04023 2.05126 2.05443 2.06019 2.06815 2.07183 2.07543 2.08342 2.08848 2.08933 2.09143 2.09383 2.09424 2.09543 2.09775 2.10683 2.12650 2.12787 2.13024 2.14020 2.14818 2.15053 2.15327 2.15832 2.16096 2.17413 2.17658 2.17972 2.18364 2.19130 2.20611 2.21005 2.21740 2.22516 2.22983 2.23881 2.24102 2.25463 2.26130 2.26971 2.27561 2.28302 2.29719 2.30270 2.31773 2.32235 2.32874 2.34725 2.34766 2.35630 2.36225 2.37143 2.38115 2.38706 2.39597 2.39923 2.43127 2.45743 2.47430 2.48399 2.48813 2.50118 2.51277 2.51969 2.53261 2.53685 2.54218 2.55359 2.55814 2.57252 2.58369 2.59588 2.59842 2.60694 2.61930 2.62088 2.62385 2.63439 2.63912 2.64904 2.65939 2.66257 2.66824 2.67265 2.67919 2.68756 2.69003 2.69184 2.70214 2.71423 2.72953 2.72992 2.74209 2.75966 2.76648 2.77734 2.78184 2.79470 2.79701 2.80715 2.82215 2.83188 2.84080 2.84704 2.85728 2.86699 2.87726 2.88439 2.89051 2.89448 2.89852 2.90949 2.91424 2.91582 2.91897 2.93176 2.94395 2.95106 2.95479 2.97120 2.98353 2.99247 3.00019 3.00633 3.01066 3.01467 3.01893 3.03568 3.07554 3.08874 3.10720 3.12293 3.14243 3.14905 3.17757 3.18786 3.21311 3.23117 3.25231 3.25430 3.25763 3.27488 3.27872 3.36068 3.37769 3.38968 3.41887 3.43345 3.43461 3.43862 3.44686 3.44838 3.45591 3.45769 3.46316 3.48968 3.50092 3.53666 3.54472 3.62653 3.64244 3.64885 3.66267 3.68429 4.21493 4.27015 4.29100 4.30437 4.31720 4.35048 4.38000 4.40598 4.44002 4.45380 4.48324 4.50808 4.53361 4.54849 4.58100 4.60197 4.60465 4.62544 4.64751 4.66114 4.66929 4.70307 4.71917 4.74383 4.77994 4.81865 4.88635 4.93316 4.97812 5.11779</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C H H O C C C C C H N N N N C H H O P O O O C H H H H H O O P O O O C H H H O N H H C H H H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">-0.589037 0.111694 -0.825463 0.249064 0.219473 0.208769 -0.245164 0.236194 0.282127 -0.270763 0.791919 0.410399 0.232145 -0.133368 -0.368215 -0.537410 -0.623363 -0.128207 0.209617 0.201512 -0.675590 2.142452 -0.974191 -0.971117 -0.734665 -0.305737 0.186844 0.184943 0.181558 0.235096 0.234286 -0.321289 -0.796285 2.174957 -0.977942 -1.009933 -0.726730 -0.267553 0.185920 0.188379 0.184371 -0.700473 -0.424441 0.392433 0.410274 -0.142909 0.172428 0.182374 0.172204 -0.210952 0.191347 0.194449 0.193569</array>
</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">
<array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 7 8 9 10 11 12 14 15 16 17 18 21 22 23 24 25 26 32 33 34 35 36 37 38 42 43 46 50</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="32">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 O N C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="32">-0.353941 0.345980 -0.605990 0.457833 -0.245164 0.236194 0.514271 -0.270763 0.791919 0.410399 -0.133368 -0.368215 -0.537410 -0.213089 0.282922 -0.675590 2.142452 -0.974191 -0.971117 -0.734665 0.247608 -0.321289 -0.796285 2.174957 -0.977942 -1.009933 -0.726730 0.291117 -0.700473 -0.032008 0.384097 0.368413</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">421.748 -9.787 384.795 -18.836 -43.664 347.423</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">343.141 -9.025 312.180 -14.152 -32.520 289.772</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">-6.3811 -0.0018 -0.0017 0.0007 5.4000 7.1229 11.6055 18.1525 22.9887</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="153">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="153">10.9245 17.6745 22.8449 26.7503 35.0418 38.9762 42.9076 45.5649 54.1488 59.2970 68.1961 74.4980 87.0258 97.7167 110.3113 124.1420 129.4634 139.8201 142.9789 152.9121 168.3619 170.9378 186.1015 192.4798 193.6703 207.8869 211.1716 236.9214 243.6818 266.5954 278.2299 288.2953 313.1537 326.4274 343.0115 348.6847 360.6229 388.3567 396.1976 416.1849 431.9132 454.3427 460.0144 464.7467 482.5238 497.0198 506.2323 531.7124 539.9005 561.7361 607.4531 612.1144 626.2537 649.2233 669.4417 693.3378 705.1067 723.4873 740.9361 746.8925 762.4441 779.6884 782.6861 785.4249 802.4886 868.3617 877.0083 894.4492 902.9716 959.1914 1016.9534 1023.2944 1051.7754 1060.2839 1075.6720 1079.1322 1082.3611 1086.1199 1094.1022 1119.8372 1138.2862 1143.6929 1148.0647 1157.7244 1164.8386 1179.5298 1182.0159 1184.3605 1188.2703 1200.6696 1202.2520 1205.3270 1211.7324 1213.2761 1214.1022 1222.4752 1252.3498 1273.2656 1291.1913 1302.4406 1306.9506 1316.2211 1322.2010 1336.8075 1359.4443 1383.6562 1392.1743 1407.8960 1411.7313 1438.8998 1452.6634 1454.6003 1460.1497 1470.8165 1478.6409 1480.7406 1483.6129 1484.5004 1487.9794 1490.2780 1494.8860 1496.4749 1496.6300 1499.3163 1499.6813 1501.4016 1517.1298 1577.5293 1615.9046 1635.8469 1646.0216 1707.6298 3055.7407 3058.5967 3077.6078 3077.8395 3089.0935 3094.3834 3111.6749 3127.4501 3128.2305 3132.0209 3156.8073 3157.8307 3158.5237 3159.1527 3187.4533 3192.8378 3194.7080 3207.3269 3296.0146 3579.6776 3658.7580</array>
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