forked from PTEROSOR/QUESTDB
56139 lines
2.4 MiB
56139 lines
2.4 MiB
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RowBox[{"-", "16.3612609631500838248`6.2138167717212776"}]}]}
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GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
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Offset[0.7]},
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Offset[0.2], {
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Offset[0.1]},
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{"4", "\<\"\"\>", "\<\"\"\>"},
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{
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RowBox[{"a2", "\[Rule]",
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RowBox[{"b2", "\[Rule]", "1.996323060269744154`5.30023082349413"}],
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RowBox[{"c2", "\[Rule]", "8.3172220244078705065`5.919978294929123"}]}
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},
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GridBoxAlignment->{"Columns" -> {{Left}}, "Rows" -> {{Baseline}}},
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GridBoxSpacings->{"Columns" -> {
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Offset[0.27999999999999997`], {
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Offset[0.7]},
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Offset[0.27999999999999997`]}, "Rows" -> {
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Offset[0.2], {
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Offset[0.1]},
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Offset[0.2]}}]}
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},
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GridBoxAlignment->{"Columns" -> {{Center}}, "Rows" -> {{Baseline}}},
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GridBoxSpacings->{"Columns" -> {
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Offset[0.27999999999999997`], {
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Offset[2.0999999999999996`]},
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Offset[0.27999999999999997`]}, "Rows" -> {
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Offset[0.2], {
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TableForm[{{{
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$CellContext`b2 ->
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0.0197231272283666034`3.2949757762414413, $CellContext`c2 -> \
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4, {$CellContext`a2 -> -116.0494814151208231578`7.064643204084875, \
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4, {$CellContext`a2 -> -115.999452740068335288`7.064455940325805, \
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$CellContext`b2 ->
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4, {$CellContext`a2 -> -116.0863233802931517857`7.0647810566865035, \
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$CellContext`b2 -> -2.4032399651508105087`5.380797137569475, $CellContext`c2 -> \
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4, {$CellContext`a2 -> -115.9084779420577291376`7.064115202907479, \
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398238214*^9},
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CellLabel->
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"During evaluation of \
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In[42]:=",ExpressionUUID->"9ec0f7a3-4df1-4b49-8d7d-eeace07310b0"],
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Cell[BoxData["\<\"Excitation energies with PT2\"\>"], "Print",
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398243375*^9},
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CellLabel->
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"During evaluation of \
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In[42]:=",ExpressionUUID->"b24cb528-036e-4cb7-9c89-b434a530a51f"],
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Cell[BoxData[
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TagBox[
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TagBox[GridBox[{
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{
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TagBox["\<\"nDet\"\>",
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TagBox["\<\"1\"\>",
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HoldForm],
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TagBox["\<\"2\"\>",
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HoldForm],
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TagBox["\<\"3\"\>",
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HoldForm]},
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{"31088", "6.6567390494736446982`3.8232615325270163",
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{"133585", "6.5649931403683847719`3.8172342766400122",
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{"3300419", "6.7587969854244365209`3.8298694016981085",
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{"9262490", "6.7638427927341782109`3.83019350504021",
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Offset[0.27999999999999997`], {
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Offset[0.27999999999999997`]}, "Rows" -> {
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Offset[0.2], {
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Offset[0.4]},
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Offset[0.2]}}],
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{None, OutputFormsDump`HeadedColumns}],
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Function[BoxForm`e$,
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TableForm[
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BoxForm`e$, TableAlignments -> Center,
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TableHeadings -> {None, {"nDet", "1", "2", "3"}}]]]], "Print",
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.8113233982454844`*^9},
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CellLabel->
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"During evaluation of \
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In[42]:=",ExpressionUUID->"9056f27f-48cd-453b-8ae8-7eb877f2f98c"],
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Cell[BoxData["\<\"Linear fits\"\>"], "Print",
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398247614*^9},
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CellLabel->
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|
"During evaluation of \
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In[42]:=",ExpressionUUID->"ced1dcee-66af-42d2-9bc4-b0b1e172e996"],
|
|
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Cell[BoxData[
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TagBox[
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TagBox[GridBox[{
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{
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StyleBox["\[Null]",
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ShowStringCharacters->False],
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TagBox["\<\"state 1\"\>",
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HoldForm],
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TagBox["\<\"state 2\"\>",
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HoldForm],
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TagBox["\<\"state 3\"\>",
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HoldForm]},
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{
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TagBox["\<\"2 pts\"\>",
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HoldForm], "6.9586659870642373349`3.8425259910493708",
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"6.7379536274964655362`3.828528017717868",
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{
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TagBox["\<\"3 pts\"\>",
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HoldForm], "6.6992289158151026029`3.8260248180921512",
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"6.7726595658597208427`3.830759245932009",
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{
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TagBox["\<\"4 pts\"\>",
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HoldForm], "6.6739405145223944515`3.8243823314272833",
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"6.7276138750278926537`3.8278610575881795",
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"8.0998429031389171939`3.9084765957969814"},
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{
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TagBox["\<\"5 pts\"\>",
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HoldForm], "6.6513817272470410202`3.822911873000249",
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"6.7772039516340401022`3.831050555396031",
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"8.0764873427197265698`3.9072225167931793"},
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{
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TagBox["\<\"6 pts\"\>",
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HoldForm], "6.7886802313989260682`3.831785352493867",
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"6.8226307433140753744`3.833951866885839",
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"8.9537477241737288836`3.9520048537795316"}
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|
},
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GridBoxAlignment->{"Columns" -> {{Center}}, "Rows" -> {{Center}}},
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GridBoxDividers->{
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"Columns" -> {False, True, {False}, False},
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"Rows" -> {False, True, {False}, False}},
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|
GridBoxSpacings->{"Columns" -> {
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Offset[0.27999999999999997`], {
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Offset[2.0999999999999996`]},
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Offset[0.27999999999999997`]}, "Rows" -> {
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Offset[0.2], {
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Offset[0.4]},
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Offset[0.2]}}],
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|
{OutputFormsDump`HeadedRows, OutputFormsDump`HeadedColumns}],
|
|
Function[BoxForm`e$,
|
|
TableForm[
|
|
BoxForm`e$, TableAlignments -> Center,
|
|
TableHeadings -> {{"2 pts", "3 pts", "4 pts", "5 pts", "6 pts"}, {
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"state 1", "state 2", "state 3"}}]]]], "Print",
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398249652*^9},
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CellLabel->
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|
"During evaluation of \
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|
In[42]:=",ExpressionUUID->"3b46d056-69dc-4ee0-9723-d2df84e20030"],
|
|
|
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Cell[BoxData["\<\"Quadratic fits\"\>"], "Print",
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398251829*^9},
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|
CellLabel->
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|
"During evaluation of \
|
|
In[42]:=",ExpressionUUID->"480e9379-7709-43de-9918-2d87695d198d"],
|
|
|
|
Cell[BoxData[
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TagBox[
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|
TagBox[GridBox[{
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{
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|
StyleBox["\[Null]",
|
|
ShowStringCharacters->False],
|
|
TagBox["\<\"state 1\"\>",
|
|
HoldForm],
|
|
TagBox["\<\"state 2\"\>",
|
|
HoldForm],
|
|
TagBox["\<\"state 3\"\>",
|
|
HoldForm]},
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{
|
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TagBox["\<\"3 pts\"\>",
|
|
HoldForm], "9.3672650280753266827`3.9716128078997914",
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|
"4.909088260197889575`3.691000840324017",
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|
"2.9922673737276710426`3.476000397262772"},
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|
{
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|
TagBox["\<\"4 pts\"\>",
|
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HoldForm], "6.8566243604464327532`3.8361103573326676",
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"6.9907972487311029752`3.8445267066442184",
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"6.8163056697722863575`3.8335490576563576"},
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{
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TagBox["\<\"5 pts\"\>",
|
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HoldForm], "6.7076409475432576812`3.826569807262298",
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"6.6437313427965181134`3.8224120622652054",
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"8.1101576351727970859`3.9090292955700185"},
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{
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TagBox["\<\"6 pts\"\>",
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HoldForm], "6.6722955414666822449`3.8242752746179183",
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"6.4332053922391336798`3.8084274172937485",
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|
"5.7408020355948279345`3.7589725710217508"},
|
|
{
|
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TagBox["\<\"7 pts\"\>",
|
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HoldForm], "6.8551064740114844298`3.836014204671344",
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|
"6.4313177230659688277`3.808299965338616",
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"10.5782495782329117873`4.024413809343081"}
|
|
},
|
|
GridBoxAlignment->{"Columns" -> {{Center}}, "Rows" -> {{Center}}},
|
|
GridBoxDividers->{
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|
"Columns" -> {False, True, {False}, False},
|
|
"Rows" -> {False, True, {False}, False}},
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|
GridBoxSpacings->{"Columns" -> {
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|
Offset[0.27999999999999997`], {
|
|
Offset[2.0999999999999996`]},
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|
Offset[0.27999999999999997`]}, "Rows" -> {
|
|
Offset[0.2], {
|
|
Offset[0.4]},
|
|
Offset[0.2]}}],
|
|
{OutputFormsDump`HeadedRows, OutputFormsDump`HeadedColumns}],
|
|
Function[BoxForm`e$,
|
|
TableForm[
|
|
BoxForm`e$, TableAlignments -> Center,
|
|
TableHeadings -> {{"3 pts", "4 pts", "5 pts", "6 pts", "7 pts"}, {
|
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"state 1", "state 2", "state 3"}}]]]], "Print",
|
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CellChangeTimes->{{3.8113226126321793`*^9, 3.8113226143876743`*^9},
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|
3.8113226500198727`*^9, 3.8113228183663797`*^9, 3.811323398253813*^9},
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CellLabel->
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|
"During evaluation of \
|
|
In[42]:=",ExpressionUUID->"7bb806a4-3b2d-4d17-8331-3612c5c71ba6"],
|
|
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Cell[BoxData[
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GraphicsBox[{{{}, {{{}, {},
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{RGBColor[0.9, 0.36, 0.054], PointSize[0.012833333333333334`],
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AbsoluteThickness[1.6], CapForm["Butt"],
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LineBox[{{10.344577171617221`, 6.656739049473645}, {
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10.963168419535473`, 6.749052860204759}, {11.80249325833222,
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Cell[BoxData[
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Cell[CellGroupData[{
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Cell[CellGroupData[{
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}
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]
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*)
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|