Removed abcd
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@ -699,7 +699,7 @@ to investigate the performance of the basis-set correction in regimes of both we
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The considered systems are the \ce{H10} linear chain with equally-spaced atoms, and the \ce{N2}, \ce{O2}, and \ce{F2} diatomics.
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The computation of the ground-state energy in Eq.~\eqref{eq:e0approx} in a given basis set requires approximations to the FCI energy $\efci$ and to the basis-set correction $\efuncbasisFCI$.
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For diatomics with the aug-cc-pVDZ and aug-cc-pVTZ basis sets,~\cite{KenDunHar-JCP-92} energies are obtained using frozen-core selected-CI calculations (using the CIPSI algorithm) followed by the extrapolation scheme proposed by Holmes \textit{et al.} (see Refs.~\onlinecite{HolUmrSha-JCP-17, SceGarCafLoo-JCTC-18, LooSceBloGarCafJac-JCTC-18, SceBenJacCafLoo-JCP-18, LooBogSceCafJac-JCTC-19, QP2} for more detail). All these calculations are performed with the latest version of \textsc{Quantum Package}, \cite{QP2} and will be labeled as exFCI in the following. In the case of \ce{F2}, we also use the correlation energy extrapolated by intrinsic scaling (CEEIS) \cite{BytNagGorRue-JCP-07} as an estimate of the FCI correlation energy with the cc-pVXZ (X $=$ D, T, and Q) basis sets.~\cite{Dun-JCP-89} The estimated exact potential energy curves are obtained from experimental data \cite{LieCle-JCP-74a} for the \ce{N2} and \ce{O2} molecules, and from CEEIS calculations in the case of \ce{F2}. For all geometries and basis sets, the error with respect to the exact FCI energies are estimated to be of the order of $0.5$~mHa.
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For diatomics with the aug-cc-pVDZ and aug-cc-pVTZ basis sets,~\cite{KenDunHar-JCP-92} energies are obtained using frozen-core selected-CI calculations (using the CIPSI algorithm) followed by the extrapolation scheme proposed by Holmes \textit{et al.} (see Refs.~\onlinecite{HolUmrSha-JCP-17, SceGarCafLoo-JCTC-18, LooSceBloGarCafJac-JCTC-18, SceBenJacCafLoo-JCP-18, LooBogSceCafJac-JCTC-19, QP2} for more detail). All these calculations are performed with the latest version of \textsc{Quantum Package}, \cite{QP2} and will be labelled as exFCI in the following. In the case of \ce{F2}, we also use the correlation energy extrapolated by intrinsic scaling (CEEIS) \cite{BytNagGorRue-JCP-07} as an estimate of the FCI correlation energy with the cc-pVXZ (X $=$ D, T, and Q) basis sets.~\cite{Dun-JCP-89} The estimated exact potential energy curves are obtained from experimental data \cite{LieCle-JCP-74a} for the \ce{N2} and \ce{O2} molecules, and from CEEIS calculations in the case of \ce{F2}. For all geometries and basis sets, the error with respect to the exact FCI energies are estimated to be of the order of $0.5$~mHa.
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For the three diatomics, we performed an additional exFCI calculation with the aug-cc-pVQZ basis set at the equilibrium geometry to obtain reliable estimates of the FCI/CBS dissociation energy.
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In the case of the \ce{H10} chain, the approximation to the FCI energies together with the estimated exact potential energy curves are obtained from the data of Ref.~\onlinecite{h10_prx} where the authors performed MRCI+Q calculations with a minimal valence active space as reference (see below for the description of the active space).
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@ -19,7 +19,7 @@ set grid
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "a) F_{2}, $BASIS2"
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#set label 1 at screen 0.01, 0.03 front "a) F_{2}, $BASIS2"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -53,7 +53,7 @@ set grid
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "b) F_{2}, $BASIS2"
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#set label 1 at screen 0.01, 0.03 front "b) F_{2}, $BASIS2"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -6,7 +6,7 @@ set grid
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "a) F_{2}, aug-cc-pVDZ"
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#set label 1 at screen 0.01, 0.03 front "a) F_{2}, aug-cc-pVDZ"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -18,7 +18,7 @@ set format x "%.1f"
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "c) F_{2}, $BASIS2"
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#set label 1 at screen 0.01, 0.03 front "c) F_{2}, $BASIS2"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -51,7 +51,7 @@ set format x "%.1f"
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "d) F_{2}, $BASIS2"
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#set label 1 at screen 0.01, 0.03 front "d) F_{2}, $BASIS2"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -5,7 +5,7 @@ set format x "%.1f"
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set style textbox opaque noborder
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set style line 12 lc rgb '#dddddd' lt 1 lw 0.5
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set grid xtics mxtics ytics mytics back ls 12, ls 12
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set label 1 at screen 0.01, 0.03 front "c) F_{2}, aug-cc-pVTZ"
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#set label 1 at screen 0.01, 0.03 front "c) F_{2}, aug-cc-pVTZ"
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set xlabel "Internuclear distance (bohr)"
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set ylabel "Atomization energy (hartree)"
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@ -1,13 +0,0 @@
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1.14 -199.31923
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1.2 -199.35765
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1.3 -199.39052
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1.36 -199.39791
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1.41193 -199.39964
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1.5 -199.39656
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1.6 -199.38800
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1.8 -199.36759
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2.0 -199.35288
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2.2 -199.34468
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2.4 -199.34082
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2.8 -199.33793
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8.0 -199.33729
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@ -1,15 +0,0 @@
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# FCI PBE PBEot
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1.14 -0.1756488131 -0.1729180849 -0.1732075907
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1.2 -0.1734202542 -0.1709141036 -0.1712257789
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1.3 -0.1704441303 -0.1682117462 -0.1685621133
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1.36 -0.1690084234 -0.1668936718 -0.1672679955
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1.41193 -0.1679318363 -0.1658986463 -0.1662940642
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1.5 -0.1663934126 -0.1644642894 -0.1648954908
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1.6 -0.1649957741 -0.1631471721 -0.1636177676
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1.8 -0.1630439787 -0.1612743981 -0.1618144230
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2.0 -0.1619543357 -0.1601731997 -0.1607636981
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2.2 -0.1614546912 -0.1596060414 -0.1602281453
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2.4 -0.1612850989 -0.1593579402 -0.1599977902
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2.8 -0.1614411832 -0.1594026793 -0.1600555350
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8.0 -0.1607111259 -0.1586780076 -0.1593376453
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@ -1,13 +0,0 @@
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1.14 0.31205 0.1364011869 0.1391319151 0.1391319151
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1.2 0.30954 0.1361197458 0.1386258964 0.1386258964
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1.3 0.30542 0.1349758697 0.1372082538 0.1372082538
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1.36 0.30274 0.1337315766 0.1358463282 0.1358463282
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1.41193 0.30044 0.1325081637 0.1345413537 0.1345413537
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1.5 0.29675 0.1303565874 0.1322857106 0.1322857106
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1.6 0.2929 0.1279042259 0.1297528279 0.1297528279
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1.8 0.28669 0.1236460213 0.1254156019 0.1254156019
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2.0 0.28406 0.1221056643 0.1238868003 0.1238868003
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2.2 0.28303 0.1215753088 0.1234239586 0.1234239586
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2.4 0.28259 0.1213049011 0.1232320598 0.1232320598
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2.8 0.28216 0.1207188168 0.1227573207 0.1227573207
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8.0 0.28184 0.1211288741 0.1231619924 0.1231619924
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@ -1,13 +0,0 @@
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1.14 0.04827 0.0333323128 0.0340299227 0.0344000546 0.01806
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1.2 0.00734 -0.00536912830001 -0.00489609600001 -0.00454813360001 -0.02036
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1.3 -0.02965 -0.0393830044 -0.0391837386 -0.038874468 -0.05323
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1.36 -0.03972 -0.0480172975 -0.0479356642 -0.0476503502 -0.06062
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1.41193 -0.04375 -0.0509707104 -0.0509706387 -0.0507064189 -0.06235
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1.5 -0.04436 -0.0500422867 -0.0501462818 -0.0499178455 -0.05927
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1.6 -0.03965 -0.0439346482 -0.0441191645 -0.0439301223 -0.05071
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1.8 -0.02545 -0.0277828528 -0.0280463905 -0.0279267777 -0.0303
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2.0 -0.01337 -0.0146132098 -0.0148651921 -0.0147960528 -0.01559
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2.2 -0.00619999999998 -0.00694356529997 -0.00712803379997 -0.00709049999999 -0.00739000000002
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2.4 -0.00278 -0.00335397300001 -0.00345993260001 -0.00344014490001 -0.00353000000001
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2.8 -0.000319999999988 -0.00105005729999 -0.00104467169999 -0.00103788969999 -0.000640000000004
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8.0 0.0 -7.79931674799e-15 -2.49800180541e-15 -1.32671651443e-14 0.0
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@ -1,13 +0,0 @@
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1.14 -199.00718 -199.182828813 -199.180098085 -199.180387591 -199.31923
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1.2 -199.04811 -199.221530254 -199.219024104 -199.219335779 -199.35765
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1.3 -199.0851 -199.25554413 -199.253311746 -199.253662113 -199.39052
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1.36 -199.09517 -199.264178423 -199.262063672 -199.262437995 -199.39791
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1.41193 -199.0992 -199.267131836 -199.265098646 -199.265494064 -199.39964
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1.5 -199.09981 -199.266203413 -199.264274289 -199.264705491 -199.39656
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1.6 -199.0951 -199.260095774 -199.258247172 -199.258717768 -199.388
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1.8 -199.0809 -199.243943979 -199.242174398 -199.242714423 -199.36759
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2.0 -199.06882 -199.230774336 -199.2289932 -199.229583698 -199.35288
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2.2 -199.06165 -199.223104691 -199.221256041 -199.221878145 -199.34468
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2.4 -199.05823 -199.219515099 -199.21758794 -199.21822779 -199.34082
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2.8 -199.05577 -199.217211183 -199.215172679 -199.215825535 -199.33793
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8.0 -199.05545 -199.216161126 -199.214128008 -199.214787645 -199.33729
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@ -1,13 +0,0 @@
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1.14 -199.00718
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1.2 -199.04811
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1.3 -199.08510
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1.36 -199.09517
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1.41193 -199.09920
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1.5 -199.09981
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1.6 -199.09510
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1.8 -199.08090
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2.0 -199.06882
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2.2 -199.06165
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2.4 -199.05823
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2.8 -199.05577
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8.0 -199.05545
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@ -1,104 +0,0 @@
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#!/usr/bin/env python2
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import sys
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atom = sys.argv[1]
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number = sys.argv[2]
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basis = sys.argv[3]
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#method = sys.argv[4]
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filemethod = "data_DFT_"+basis
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filefci = "data_fci"
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fileexact = "CBS_extrapolated"
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distance = []
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wf = []
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pbe = []
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pbeot = []
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pbeotnospin = []
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ndistances=0
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with open(filemethod, "r") as fp:
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for line in fp:
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a=line.split()
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if(len(a)==0):
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pass
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elif("#" in a[0]):
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pass
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else:
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distance.append(float(a[0]))
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pbe.append(float(a[1]))
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pbeot.append(float(a[2]))
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pbeotnospin.append(float(a[3]))
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ndistances += 1
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with open(filefci, "r") as fp:
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for line in fp:
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a=line.split()
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if(len(a)==0):
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pass
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elif("#" in a[0]):
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pass
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else:
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wf.append(float(a[1]))
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print ndistances
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wf_at = wf[ndistances-1]
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pbe_at = pbe[ndistances-1]
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pbeot_at = pbeot[ndistances-1]
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pbeot_atnospin = pbeotnospin[ndistances-1]
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ndistancesexact=0
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exact = []
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with open(fileexact, "r") as fp:
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for line in fp:
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a=line.split()
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if(len(a)==0):
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pass
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elif("#" in a[0]):
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pass
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else:
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exact.append(float(a[1]))
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ndistancesexact += 1
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exact_at = exact[ndistances-1]
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print ndistancesexact
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wf_pbe = []
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wf_pbeot = []
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wf_pbeotnospin = []
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relat_wf = []
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relat_pbe = []
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relat_pbeot = []
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relat_pbeotnospin = []
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relat_exact = []
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error_wf = []
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error_pbe = []
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error_pbeot = []
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error_pbeotnospin = []
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for i in range(ndistances):
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wf_pbe.append(wf[i] + pbe[i])
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wf_pbeot.append(wf[i] + pbeot[i])
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wf_pbeotnospin.append(wf[i] + pbeotnospin[i])
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relat_wf.append(wf[i] - wf_at)
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relat_pbe.append(wf_pbe[i] - wf_at- pbe_at)
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relat_pbeot.append(wf_pbeot[i] - wf_at - pbeot_at)
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relat_pbeotnospin.append(wf_pbeotnospin[i] - wf_at - pbeot_atnospin)
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relat_exact.append(exact[i] - exact_at)
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error_wf.append(wf[i] - exact[i])
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error_pbe.append(wf_pbe[i] - exact[i])
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error_pbeot.append(wf_pbeot[i] - exact[i])
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error_pbeotnospin.append(wf_pbeotnospin[i] - exact[i])
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file_data=filemethod+"E_tot"
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file_output = open(file_data,"w+")
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file_data_relat=filemethod+"E_relat"
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file_data_error=filemethod+"E_error"
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file_output_relat = open(file_data_relat,"w+")
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file_output_error = open(file_data_error,"w+")
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for i in range(ndistances):
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file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(exact[i]) +'\n')
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file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_pbeotnospin[i]) + ' '+ str(relat_exact[i]) +'\n')
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file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) + '\n')
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@ -1,833 +0,0 @@
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%!PS-Adobe-3.0 EPSF-3.0
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{ pop cairo_selectfont } if } bind def
|
||||
/Td { matrix translate cairo_font_matrix matrix concatmatrix dup
|
||||
/cairo_font_matrix exch def dup 4 get exch 5 get cairo_store_point
|
||||
/cairo_font where { pop cairo_selectfont } if } bind def
|
||||
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|
||||
cairo_store_point /cairo_font where { pop cairo_selectfont } if } bind def
|
||||
/g { setgray } bind def
|
||||
/rg { setrgbcolor } bind def
|
||||
/d1 { setcachedevice } bind def
|
||||
%%EndProlog
|
||||
%%BeginSetup
|
||||
%%BeginResource: font DejaVuSans
|
||||
11 dict begin
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
Encoding 50 /two put
|
||||
Encoding 51 /three put
|
||||
Encoding 52 /four put
|
||||
Encoding 53 /five put
|
||||
Encoding 54 /six put
|
||||
Encoding 55 /seven put
|
||||
Encoding 56 /eight put
|
||||
Encoding 66 /B put
|
||||
Encoding 67 /C put
|
||||
Encoding 69 /E put
|
||||
Encoding 70 /F put
|
||||
Encoding 73 /I put
|
||||
Encoding 80 /P put
|
||||
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|
||||
Encoding 111 /o put
|
||||
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|
||||
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|
||||
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|
||||
/CharStrings 25 dict dup begin
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
end readonly def
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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3.8 M q 1 0 0 -1 0 216 cm
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48.051 186.75 m 51.75 186.75 l S Q
|
||||
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|
||||
345.148 186.75 m 341.449 186.75 l S Q
|
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|
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8 0 0 8 22.226562 26.25 Tm
|
||||
/f-0-0 1 Tf
|
||||
(-0.08)Tj
|
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q 1 0 0 -1 0 216 cm
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48.051 161.602 m 51.75 161.602 l S Q
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||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 161.602 m 341.449 161.602 l S Q
|
||||
BT
|
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8 0 0 8 22.226562 51.398438 Tm
|
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||||
(-0.06)Tj
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q 1 0 0 -1 0 216 cm
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48.051 136.449 m 51.75 136.449 l S Q
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q 1 0 0 -1 0 216 cm
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345.148 136.449 m 341.449 136.449 l S Q
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8 0 0 8 22.226562 76.550781 Tm
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48.051 111.301 m 51.75 111.301 l S Q
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345.148 111.301 m 341.449 111.301 l S Q
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8 0 0 8 22.226562 101.699219 Tm
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/f-0-0 1 Tf
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(-0.02)Tj
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ET
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q 1 0 0 -1 0 216 cm
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48.051 86.199 m 51.75 86.199 l S Q
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q 1 0 0 -1 0 216 cm
|
||||
345.148 86.199 m 341.449 86.199 l S Q
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8 0 0 8 35.292969 126.800781 Tm
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( 0)Tj
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48.051 61.051 m 51.75 61.051 l S Q
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||||
345.148 61.051 m 341.449 61.051 l S Q
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8 0 0 8 22.570312 151.949219 Tm
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||||
/f-0-0 1 Tf
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||||
( 0.02)Tj
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ET
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q 1 0 0 -1 0 216 cm
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48.051 35.898 m 51.75 35.898 l S Q
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q 1 0 0 -1 0 216 cm
|
||||
345.148 35.898 m 341.449 35.898 l S Q
|
||||
BT
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||||
8 0 0 8 22.570312 177.097656 Tm
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/f-0-0 1 Tf
|
||||
( 0.04)Tj
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q 1 0 0 -1 0 216 cm
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48.051 10.75 m 51.75 10.75 l S Q
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|
||||
345.148 10.75 m 341.449 10.75 l S Q
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BT
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8 0 0 8 22.570312 202.25 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0.06)Tj
|
||||
ET
|
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q 1 0 0 -1 0 216 cm
|
||||
48.051 186.75 m 48.051 183.051 l S Q
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q 1 0 0 -1 0 216 cm
|
||||
48.051 10.75 m 48.051 14.449 l S Q
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||||
BT
|
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8 0 0 8 44.207031 16.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1)Tj
|
||||
ET
|
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q 1 0 0 -1 0 216 cm
|
||||
77.75 186.75 m 77.75 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
77.75 10.75 m 77.75 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 70.09375 16.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1.2)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
107.449 186.75 m 107.449 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
107.449 10.75 m 107.449 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 99.792969 16.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1.4)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
137.199 186.75 m 137.199 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
137.199 10.75 m 137.199 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 129.542969 16.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1.6)Tj
|
||||
ET
|
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q 1 0 0 -1 0 216 cm
|
||||
166.898 186.75 m 166.898 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
166.898 10.75 m 166.898 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 159.242188 16.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 1.8)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
196.602 186.75 m 196.602 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
196.602 10.75 m 196.602 14.449 l S Q
|
||||
BT
|
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8 0 0 8 192.757812 16.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2)Tj
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ET
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q 1 0 0 -1 0 216 cm
|
||||
226.301 186.75 m 226.301 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
226.301 10.75 m 226.301 14.449 l S Q
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BT
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8 0 0 8 218.640625 16.949219 Tm
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||||
/f-0-0 1 Tf
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( 2.2)Tj
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ET
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q 1 0 0 -1 0 216 cm
|
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256 186.75 m 256 183.051 l S Q
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||||
q 1 0 0 -1 0 216 cm
|
||||
256 10.75 m 256 14.449 l S Q
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BT
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||||
8 0 0 8 248.34375 16.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2.4)Tj
|
||||
ET
|
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q 1 0 0 -1 0 216 cm
|
||||
285.75 186.75 m 285.75 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
285.75 10.75 m 285.75 14.449 l S Q
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||||
BT
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8 0 0 8 278.09375 16.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2.6)Tj
|
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ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
315.449 186.75 m 315.449 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
315.449 10.75 m 315.449 14.449 l S Q
|
||||
BT
|
||||
8 0 0 8 307.792969 16.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2.8)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 186.75 m 345.148 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 345.148 14.449 l S Q
|
||||
BT
|
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8 0 0 8 341.308594 16.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 3)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
48.051 10.75 297.098 176 re S Q
|
||||
BT
|
||||
0 8 -8 0 10.699219 83.726562 Tm
|
||||
/f-0-0 1 Tf
|
||||
[(Ener)18(gy \(Hartr)22(ee\))]TJ
|
||||
8 0 0 8 139.554688 3 Tm
|
||||
(Inter atomic distance \(a.u.\) )Tj
|
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ET
|
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0 0.619608 0.45098 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
68.852 25.5 m 71.648 42.75 l 74.449 59.25 l 77.199 74.25 l 80 87.199 l
|
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82.801 98 l 85.602 107 l 88.398 114.449 l 91.148 120.648 l 93.949 125.898
|
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l 96.75 130.301 l 99.551 134 l 102.352 136.852 l 105.148 139.051 l 107.898
|
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|
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|
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116.75 l 172.102 115.102 l 174.898 113.551 l 177.699 112 l 180.5 110.5 l
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194.449 103.898 l 197.25 102.75 l 200 101.648 l 202.801 100.602 l 205.602
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95.5 l 222.352 94.852 l 225.148 94.199 l 227.949 93.648 l 230.699 93.102
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90.949 l 247.449 90.602 l 250.25 90.25 l 253.051 89.949 l 255.852 89.699
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289.352 87.449 l 292.102 87.352 l 294.898 87.25 l 297.699 87.148 l 300.5
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87.051 l 303.301 86.949 l 306.102 86.852 l 308.852 86.75 l 311.648 86.699
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l 314.449 86.602 l 317.25 86.551 l 320.051 86.449 l 322.801 86.352 l 325.602
|
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86.301 l 328.398 86.199 l 331.199 86.148 l 334 86.051 l 336.801 86 l 339.551
|
||||
85.949 l 342.352 85.852 l 345.148 85.801 l S Q
|
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0 g
|
||||
BT
|
||||
9.333008 0 0 9.333008 268.914062 56.563477 Tm
|
||||
/f-0-0 1 Tf
|
||||
[(F)21(C)24(I)11(/)12(v)21(d)23(z)]TJ
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ET
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0 0.619608 0.45098 rg
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q 1 0 0 -1 0 216 cm
|
||||
65.852 22.5 m 71.852 28.5 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
65.852 28.5 m 71.852 22.5 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
74.75 73.949 m 80.75 79.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
74.75 79.949 m 80.75 73.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
89.602 120.449 m 95.602 126.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
89.602 126.449 m 95.602 120.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
98.551 133.102 m 104.551 139.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
98.551 139.102 m 104.551 133.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
106.25 138.199 m 112.25 144.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
106.25 144.199 m 112.25 138.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
119.352 138.949 m 125.352 144.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
119.352 144.949 m 125.352 138.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
134.199 133 m 140.199 139 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
134.199 139 m 140.199 133 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
163.898 115.148 m 169.898 121.148 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
163.898 121.148 m 169.898 115.148 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
193.602 100 m 199.602 106 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
193.602 106 m 199.602 100 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
223.301 90.949 m 229.301 96.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
223.301 96.949 m 229.301 90.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
253 86.648 m 259 92.648 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
253 92.648 m 259 86.648 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
312.449 83.602 m 318.449 89.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
312.449 89.602 m 318.449 83.602 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
317.949 152.949 m 323.949 158.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
317.949 158.949 m 323.949 152.949 l S Q
|
||||
0 g
|
||||
q 1 0 0 -1 0 216 cm
|
||||
68.852 42.949 m 71.648 59.352 l 74.449 75.102 l 77.199 89.352 l 80 101.551
|
||||
l 82.801 111.699 l 85.602 120.051 l 88.398 126.898 l 91.148 132.5 l 93.949
|
||||
137.199 l 96.75 141.148 l 99.551 144.301 l 102.352 146.699 l 105.148 148.449
|
||||
l 107.898 149.551 l 110.699 150.199 l 113.5 150.449 l 116.301 150.301 l
|
||||
119.102 149.852 l 121.852 149.102 l 124.648 148.051 l 127.449 146.852 l
|
||||
130.25 145.449 l 133.051 143.898 l 135.852 142.25 l 138.602 140.5 l 141.398
|
||||
138.699 l 144.199 136.852 l 147 134.949 l 149.801 133.051 l 152.602 131.102
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
92.648 l 241.898 92.25 l 244.699 91.852 l 247.449 91.449 l 250.25 91.148
|
||||
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|
||||
89.75 l 269.801 89.352 l 272.602 89.148 l 275.398 88.949 l 278.148 88.801
|
||||
l 280.949 88.648 l 283.75 88.5 l 286.551 88.398 l 289.352 88.25 l 292.102
|
||||
88.148 l 294.898 88.051 l 297.699 87.949 l 300.5 87.898 l 303.301 87.801
|
||||
l 306.102 87.699 l 308.852 87.648 l 311.648 87.602 l 314.449 87.5 l 317.25
|
||||
87.449 l 320.051 87.352 l 322.801 87.301 l 325.602 87.25 l 328.398 87.148
|
||||
l 331.199 87.102 l 336.801 87 l 339.551 86.898 l 342.352 86.852 l 345.148
|
||||
86.801 l S Q
|
||||
BT
|
||||
9.333008 0 0 9.333008 224.453125 45.688477 Tm
|
||||
/f-0-0 1 Tf
|
||||
[(F)21(C)24(I)11(+)30(P)21(B)25(E)22(o)22(t)14(0)]TJ
|
||||
/f-0-1 1 Tf
|
||||
[<>23<01>]TJ
|
||||
/f-0-0 1 Tf
|
||||
[()19(/)12(v)21(d)23(z)]TJ
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
65.852 44.949 m 68.852 39.949 l 71.852 44.949 l h
|
||||
65.852 44.949 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
74.75 93.898 m 77.75 88.898 l 80.75 93.898 l h
|
||||
74.75 93.898 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
89.602 137.051 m 92.602 132.051 l 95.602 137.051 l h
|
||||
89.602 137.051 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
98.551 148.102 m 101.551 143.102 l 104.551 148.102 l h
|
||||
98.551 148.102 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
106.25 151.898 m 109.25 146.898 l 112.25 151.898 l h
|
||||
106.25 151.898 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
119.352 150.949 m 122.352 145.949 l 125.352 150.949 l h
|
||||
119.352 150.949 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
134.199 143.398 m 137.199 138.398 l 140.199 143.398 l h
|
||||
134.199 143.398 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
163.898 123.301 m 166.898 118.301 l 169.898 123.301 l h
|
||||
163.898 123.301 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
193.602 106.801 m 196.602 101.801 l 199.602 106.801 l h
|
||||
193.602 106.801 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
223.301 97.102 m 226.301 92.102 l 229.301 97.102 l h
|
||||
223.301 97.102 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
253 92.5 m 256 87.5 l 259 92.5 l h
|
||||
253 92.5 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
312.449 89.5 m 315.449 84.5 l 318.449 89.5 l h
|
||||
312.449 89.5 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
317.949 168.801 m 320.949 163.801 l 323.949 168.801 l h
|
||||
317.949 168.801 m S Q
|
||||
0.898039 0.117647 0.0627451 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
68.852 63.449 m 71.648 79.699 l 74.449 95.25 l 77.199 109.301 l 80 121.25
|
||||
l 82.801 131.102 l 85.602 139.102 l 88.398 145.602 l 91.148 150.801 l 93.949
|
||||
155.051 l 96.75 158.398 l 99.551 161 l 102.352 162.852 l 105.148 163.949
|
||||
l 107.898 164.5 l 110.699 164.5 l 113.5 164.148 l 116.301 163.398 l 119.102
|
||||
162.301 l 121.852 160.949 l 124.648 159.301 l 127.449 157.5 l 130.25 155.5
|
||||
l 133.051 153.301 l 135.852 151.051 l 138.602 148.699 l 141.398 146.301
|
||||
l 144.199 143.852 l 147 141.398 l 152.602 136.398 l 155.352 133.949 l 158.148
|
||||
131.5 l 160.949 129.148 l 163.75 126.801 l 166.551 124.551 l 169.301 122.398
|
||||
l 172.102 120.301 l 174.898 118.352 l 177.699 116.449 l 180.5 114.648 l
|
||||
183.301 112.898 l 186.051 111.25 l 188.852 109.699 l 191.648 108.25 l 194.449
|
||||
106.801 l 197.25 105.5 l 200 104.199 l 202.801 103.051 l 205.602 101.898
|
||||
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||||
243.102 123.699 m 249.102 117.699 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
342.148 102.648 m 348.148 108.648 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
342.148 108.648 m 348.148 102.648 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
155.5 16.898 m 161.5 22.898 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
155.5 22.898 m 161.5 16.898 l S Q
|
||||
0.580392 0 0.827451 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
48.051 104.801 m 51.051 106.648 l 57.051 110.25 l 60.051 111.949 l 63.051
|
||||
113.602 l 66.051 115.199 l 69.051 116.801 l 72.051 118.301 l 75.051 119.75
|
||||
l 78.051 121.148 l 81.051 122.551 l 84.051 123.852 l 90.051 126.352 l 93.051
|
||||
127.5 l 96.051 128.602 l 99.051 129.648 l 102.051 130.699 l 105.051 131.648
|
||||
l 108.051 132.602 l 111.051 133.449 l 114.051 134.301 l 120.051 135.801
|
||||
l 123.102 136.5 l 126.102 137.148 l 132.102 138.352 l 138.102 139.352 l
|
||||
144.102 140.25 l 147.102 140.648 l 150.102 141 l 156.102 141.602 l 162.102
|
||||
142.102 l 168.102 142.5 l 171.102 142.648 l 177.102 142.852 l 180.102 142.949
|
||||
l 183.102 143 l 192.102 143 l 195.102 142.949 l 198.102 142.852 l 204.102
|
||||
142.648 l 210.102 142.352 l 213.102 142.148 l 219.102 141.75 l 225.102
|
||||
141.25 l 231.102 140.648 l 234.102 140.352 l 240.102 139.648 l 243.102 139.25
|
||||
l 246.102 138.898 l 249.102 138.5 l 252.102 138.051 l 255.102 137.648 l
|
||||
258.102 137.199 l 261.102 136.699 l 264.102 136.25 l 270.102 135.25 l 273.148
|
||||
134.75 l 279.148 133.648 l 282.148 133.102 l 285.148 132.551 l 288.148
|
||||
131.949 l 291.148 131.398 l 294.148 130.801 l 297.148 130.199 l 300.148
|
||||
129.551 l 303.148 128.949 l 306.148 128.301 l 309.148 127.648 l 315.148
|
||||
126.352 l 318.148 125.648 l 321.148 125 l 327.148 123.602 l 330.148 122.898
|
||||
l 339.148 120.801 l 342.148 120.051 l 345.148 119.352 l S Q
|
||||
0 g
|
||||
BT
|
||||
9.333008 0 0 9.333008 55.894531 181.736963 Tm
|
||||
/f-0-0 1 Tf
|
||||
[(F)21(C)24(I)11(+)30(P)21(B)25(E)22(-)13(U)26(E)23(G)]TJ
|
||||
/f-0-1 1 Tf
|
||||
[<>28<01>]TJ
|
||||
/f-0-0 1 Tf
|
||||
6.671367 0.600016 Td
|
||||
(-)Tj
|
||||
0.262268 -0.600016 Td
|
||||
[(/)12(v)21(d)23(z)]TJ
|
||||
ET
|
||||
0.580392 0 0.827451 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
45.051 101.801 6 6 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
104.449 129.398 6 6 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
155.898 138.852 6 6 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
243.102 135.898 6 6 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
342.148 116.352 6 6 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
155.5 27.75 6 6 re S Q
|
||||
0.901961 0.623529 0 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
48.051 104.148 m 51.051 106.051 l 54.051 107.852 l 57.051 109.648 l 60.051
|
||||
111.398 l 63.051 113.051 l 66.051 114.699 l 69.051 116.301 l 75.051 119.301
|
||||
l 78.051 120.75 l 81.051 122.102 l 84.051 123.449 l 87.051 124.75 l 93.051
|
||||
127.148 l 96.051 128.301 l 99.051 129.352 l 102.051 130.398 l 105.051 131.398
|
||||
l 108.051 132.352 l 111.051 133.199 l 114.051 134.051 l 117.051 134.852
|
||||
l 120.051 135.602 l 123.102 136.352 l 126.102 137 l 129.102 137.602 l 132.102
|
||||
138.199 l 135.102 138.75 l 141.102 139.75 l 144.102 140.199 l 147.102 140.602
|
||||
l 150.102 140.949 l 153.102 141.301 l 156.102 141.602 l 165.102 142.352
|
||||
l 168.102 142.551 l 171.102 142.699 l 174.102 142.852 l 177.102 142.949
|
||||
l 180.102 143.051 l 183.102 143.102 l 186.102 143.148 l 192.102 143.148
|
||||
l 195.102 143.102 l 198.102 143.051 l 201.102 142.949 l 204.102 142.852
|
||||
l 207.102 142.699 l 210.102 142.551 l 213.102 142.398 l 219.102 142 l 225.102
|
||||
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|
||||
l 240.102 139.949 l 243.102 139.602 l 246.102 139.199 l 249.102 138.852
|
||||
l 252.102 138.398 l 255.102 138 l 261.102 137.102 l 264.102 136.648 l 270.102
|
||||
135.648 l 273.148 135.148 l 276.148 134.648 l 279.148 134.102 l 285.148
|
||||
133 l 288.148 132.398 l 291.148 131.852 l 297.148 130.648 l 300.148 130.051
|
||||
l 303.148 129.398 l 306.148 128.801 l 309.148 128.148 l 315.148 126.852
|
||||
l 318.148 126.199 l 321.148 125.5 l 324.148 124.852 l 327.148 124.148 l
|
||||
339.148 121.352 l 342.148 120.648 l 345.148 119.949 l S Q
|
||||
0 g
|
||||
BT
|
||||
9.333008 0 0 9.333008 69.351562 170.8854 Tm
|
||||
/f-0-0 1 Tf
|
||||
[(F)21(C)24(I)11(+)30(P)21(B)25(E)22(o)22(t)]TJ
|
||||
/f-0-1 1 Tf
|
||||
[<>14<01>]TJ
|
||||
/f-0-0 1 Tf
|
||||
5.229125 0.600016 Td
|
||||
(-)Tj
|
||||
0.262268 -0.600016 Td
|
||||
[(/)12(v)21(d)23(z)]TJ
|
||||
ET
|
||||
0.901961 0.623529 0 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
45.051 101.148 6 6 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
104.449 129.148 6 6 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
155.898 138.852 6 6 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
243.102 136.199 6 6 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
342.148 116.949 6 6 re S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
155.5 38.602 6 6 re S Q
|
||||
0 g
|
||||
q 1 0 0 -1 0 216 cm
|
||||
48.051 103.148 m 51.051 105.051 l 54.051 106.898 l 57.051 108.699 l 60.051
|
||||
110.398 l 63.051 112.102 l 66.051 113.75 l 69.051 115.352 l 75.051 118.352
|
||||
l 78.051 119.801 l 81.051 121.148 l 84.051 122.5 l 87.051 123.801 l 90.051
|
||||
125.051 l 93.051 126.199 l 96.051 127.352 l 99.051 128.449 l 102.051 129.5
|
||||
l 108.051 131.398 l 111.051 132.301 l 114.051 133.148 l 117.051 133.949
|
||||
l 120.051 134.699 l 123.102 135.449 l 126.102 136.102 l 129.102 136.75
|
||||
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|
||||
l 144.102 139.301 l 147.102 139.699 l 150.102 140.102 l 153.102 140.449
|
||||
l 159.102 141.051 l 162.102 141.301 l 168.102 141.699 l 171.102 141.852
|
||||
l 177.102 142.148 l 180.102 142.199 l 183.102 142.301 l 186.102 142.301
|
||||
l 189.102 142.352 l 192.102 142.352 l 198.102 142.25 l 201.102 142.148 l
|
||||
204.102 142.051 l 207.102 141.949 l 210.102 141.801 l 213.102 141.602 l
|
||||
216.102 141.398 l 222.102 141 l 225.102 140.75 l 228.102 140.449 l 231.102
|
||||
140.199 l 234.102 139.898 l 237.102 139.551 l 240.102 139.199 l 243.102
|
||||
138.852 l 246.102 138.5 l 249.102 138.102 l 252.102 137.699 l 255.102 137.25
|
||||
l 258.102 136.852 l 261.102 136.398 l 264.102 135.949 l 270.102 134.949
|
||||
l 273.148 134.449 l 276.148 133.949 l 279.148 133.398 l 282.148 132.852
|
||||
l 288.148 131.75 l 291.148 131.148 l 294.148 130.602 l 300.148 129.398
|
||||
l 303.148 128.75 l 306.148 128.148 l 312.148 126.852 l 315.148 126.199 l
|
||||
318.148 125.551 l 321.148 124.898 l 324.148 124.199 l 327.148 123.551 l
|
||||
330.148 122.852 l 333.148 122.148 l 345.148 119.352 l S Q
|
||||
BT
|
||||
9.333008 0 0 9.333008 62.003906 160.036133 Tm
|
||||
/f-0-0 1 Tf
|
||||
[(F)21(C)24(I)11(+)30(P)21(B)25(E)22(o)22(t)14(0)]TJ
|
||||
/f-0-1 1 Tf
|
||||
[<>23<01>]TJ
|
||||
/f-0-0 1 Tf
|
||||
[()19(/)12(v)21(d)23(z)]TJ
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
45.051 105.148 m 48.051 100.148 l 51.051 105.148 l h
|
||||
45.051 105.148 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
104.449 133.25 m 107.449 128.25 l 110.449 133.25 l h
|
||||
104.449 133.25 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
155.898 143 m 158.898 138 l 161.898 143 l h
|
||||
155.898 143 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
243.102 140.5 m 246.102 135.5 l 249.102 140.5 l h
|
||||
243.102 140.5 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
342.148 121.352 m 345.148 116.352 l 348.148 121.352 l h
|
||||
342.148 121.352 m S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
155.5 54.449 m 158.5 49.449 l 161.5 54.449 l h
|
||||
155.5 54.449 m S Q
|
||||
0.898039 0.117647 0.0627451 rg
|
||||
q 1 0 0 -1 0 216 cm
|
||||
48.051 149.102 m 51.051 150.801 l 54.051 152.398 l 57.051 154 l 60.051
|
||||
155.551 l 66.051 158.449 l 69.051 159.801 l 72.051 161.148 l 75.051 162.398
|
||||
l 78.051 163.602 l 81.051 164.75 l 84.051 165.852 l 87.051 166.898 l 90.051
|
||||
167.898 l 93.051 168.852 l 96.051 169.75 l 99.051 170.602 l 102.051 171.398
|
||||
l 105.051 172.148 l 108.051 172.852 l 114.051 174.148 l 117.051 174.699
|
||||
l 120.051 175.199 l 123.102 175.648 l 126.102 176.102 l 129.102 176.449
|
||||
l 132.102 176.801 l 135.102 177.102 l 138.102 177.398 l 141.102 177.602
|
||||
l 144.102 177.801 l 147.102 177.949 l 150.102 178.102 l 153.102 178.199
|
||||
l 156.102 178.25 l 165.102 178.25 l 168.102 178.199 l 171.102 178.102 l
|
||||
174.102 178 l 177.102 177.852 l 180.102 177.699 l 186.102 177.301 l 192.102
|
||||
176.801 l 198.102 176.199 l 201.102 175.852 l 207.102 175.148 l 210.102
|
||||
174.75 l 216.102 173.852 l 219.102 173.398 l 222.102 172.949 l 225.102
|
||||
172.449 l 228.102 171.898 l 231.102 171.352 l 237.102 170.25 l 240.102 169.648
|
||||
l 243.102 169.051 l 246.102 168.398 l 252.102 167.102 l 255.102 166.449
|
||||
l 264.102 164.352 l 267.102 163.602 l 270.102 162.898 l 273.148 162.102
|
||||
l 279.148 160.602 l 285.148 159 l 288.148 158.148 l 291.148 157.352 l 297.148
|
||||
155.648 l 300.148 154.801 l 303.148 153.949 l 306.148 153.051 l 309.148
|
||||
152.199 l 312.148 151.301 l 315.148 150.398 l 318.148 149.5 l 321.148 148.551
|
||||
l 324.148 147.648 l 327.148 146.699 l 330.148 145.801 l 333.148 144.852
|
||||
l 336.148 143.898 l 342.148 142 l 345.148 141 l S Q
|
||||
0 g
|
||||
BT
|
||||
9.333008 0 0 9.333008 114.371094 149.211914 Tm
|
||||
/f-0-0 1 Tf
|
||||
[(E)23(x)21(a)22(c)19(t)]TJ
|
||||
ET
|
||||
0.898039 0.117647 0.0627451 rg
|
||||
51.051 66.898 m 51.051 62.898 45.051 62.898 45.051 66.898 c 45.051 70.898
|
||||
51.051 70.898 51.051 66.898 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
51.051 149.102 m 51.051 153.102 45.051 153.102 45.051 149.102 c 45.051
|
||||
145.102 51.051 145.102 51.051 149.102 c S Q
|
||||
110.449 43.25 m 110.449 39.25 104.449 39.25 104.449 43.25 c 104.449 47.25
|
||||
110.449 47.25 110.449 43.25 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
110.449 172.75 m 110.449 176.75 104.449 176.75 104.449 172.75 c 104.449
|
||||
168.75 110.449 168.75 110.449 172.75 c S Q
|
||||
161.898 37.75 m 161.898 33.75 155.898 33.75 155.898 37.75 c 155.898 41.75
|
||||
161.898 41.75 161.898 37.75 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
161.898 178.25 m 161.898 182.25 155.898 182.25 155.898 178.25 c 155.898
|
||||
174.25 161.898 174.25 161.898 178.25 c S Q
|
||||
249.102 47.602 m 249.102 43.602 243.102 43.602 243.102 47.602 c 243.102
|
||||
51.602 249.102 51.602 249.102 47.602 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
249.102 168.398 m 249.102 172.398 243.102 172.398 243.102 168.398 c 243.102
|
||||
164.398 249.102 164.398 249.102 168.398 c S Q
|
||||
348.148 75 m 348.148 71 342.148 71 342.148 75 c 342.148 79 348.148 79 348.148
|
||||
75 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
348.148 141 m 348.148 145 342.148 145 342.148 141 c 342.148 137 348.148
|
||||
137 348.148 141 c S Q
|
||||
161.5 152.699 m 161.5 148.699 155.5 148.699 155.5 152.699 c 155.5 156.699
|
||||
161.5 156.699 161.5 152.699 c f
|
||||
q 1 0 0 -1 0 216 cm
|
||||
161.5 63.301 m 161.5 67.301 155.5 67.301 155.5 63.301 c 155.5 59.301 161.5
|
||||
59.301 161.5 63.301 c S Q
|
||||
0 g
|
||||
q 1 0 0 -1 0 216 cm
|
||||
48.051 10.75 297.098 176 re S Q
|
||||
Q Q
|
||||
showpage
|
||||
%%Trailer
|
||||
end restore
|
||||
%%EOF
|
||||
@ -1,15 +0,0 @@
|
||||
# FCI PBE PBEot
|
||||
1.14 -0.1756488131 -0.1729180849 -0.1732075907
|
||||
1.2 -0.1734202542 -0.1709141036 -0.1712257789
|
||||
1.3 -0.1704441303 -0.1682117462 -0.1685621133
|
||||
1.36 -0.1690084234 -0.1668936718 -0.1672679955
|
||||
1.41193 -0.1679318363 -0.1658986463 -0.1662940642
|
||||
1.5 -0.1663934126 -0.1644642894 -0.1648954908
|
||||
1.6 -0.1649957741 -0.1631471721 -0.1636177676
|
||||
1.8 -0.1630439787 -0.1612743981 -0.1618144230
|
||||
2.0 -0.1619543357 -0.1601731997 -0.1607636981
|
||||
2.2 -0.1614546912 -0.1596060414 -0.1602281453
|
||||
2.4 -0.1612850989 -0.1593579402 -0.1599977902
|
||||
2.8 -0.1614411832 -0.1594026793 -0.1600555350
|
||||
8.0 -0.1607111259 -0.1586780076 -0.1593376453
|
||||
|
||||
@ -1,13 +0,0 @@
|
||||
1.14 0.31205 0.1364011869 0.1391319151 0.1391319151
|
||||
1.2 0.30954 0.1361197458 0.1386258964 0.1386258964
|
||||
1.3 0.30542 0.1349758697 0.1372082538 0.1372082538
|
||||
1.36 0.30274 0.1337315766 0.1358463282 0.1358463282
|
||||
1.41193 0.30044 0.1325081637 0.1345413537 0.1345413537
|
||||
1.5 0.29675 0.1303565874 0.1322857106 0.1322857106
|
||||
1.6 0.2929 0.1279042259 0.1297528279 0.1297528279
|
||||
1.8 0.28669 0.1236460213 0.1254156019 0.1254156019
|
||||
2.0 0.28406 0.1221056643 0.1238868003 0.1238868003
|
||||
2.2 0.28303 0.1215753088 0.1234239586 0.1234239586
|
||||
2.4 0.28259 0.1213049011 0.1232320598 0.1232320598
|
||||
2.8 0.28216 0.1207188168 0.1227573207 0.1227573207
|
||||
8.0 0.28184 0.1211288741 0.1231619924 0.1231619924
|
||||
@ -1,13 +0,0 @@
|
||||
1.14 0.04827 0.0333323128 0.0340299227 0.0344000546 0.01806
|
||||
1.2 0.00734 -0.00536912830001 -0.00489609600001 -0.00454813360001 -0.02036
|
||||
1.3 -0.02965 -0.0393830044 -0.0391837386 -0.038874468 -0.05323
|
||||
1.36 -0.03972 -0.0480172975 -0.0479356642 -0.0476503502 -0.06062
|
||||
1.41193 -0.04375 -0.0509707104 -0.0509706387 -0.0507064189 -0.06235
|
||||
1.5 -0.04436 -0.0500422867 -0.0501462818 -0.0499178455 -0.05927
|
||||
1.6 -0.03965 -0.0439346482 -0.0441191645 -0.0439301223 -0.05071
|
||||
1.8 -0.02545 -0.0277828528 -0.0280463905 -0.0279267777 -0.0303
|
||||
2.0 -0.01337 -0.0146132098 -0.0148651921 -0.0147960528 -0.01559
|
||||
2.2 -0.00619999999998 -0.00694356529997 -0.00712803379997 -0.00709049999999 -0.00739000000002
|
||||
2.4 -0.00278 -0.00335397300001 -0.00345993260001 -0.00344014490001 -0.00353000000001
|
||||
2.8 -0.000319999999988 -0.00105005729999 -0.00104467169999 -0.00103788969999 -0.000640000000004
|
||||
8.0 0.0 -7.79931674799e-15 -2.49800180541e-15 -1.32671651443e-14 0.0
|
||||
@ -1,13 +0,0 @@
|
||||
1.14 -199.00718 -199.182828813 -199.180098085 -199.180387591 -199.31923
|
||||
1.2 -199.04811 -199.221530254 -199.219024104 -199.219335779 -199.35765
|
||||
1.3 -199.0851 -199.25554413 -199.253311746 -199.253662113 -199.39052
|
||||
1.36 -199.09517 -199.264178423 -199.262063672 -199.262437995 -199.39791
|
||||
1.41193 -199.0992 -199.267131836 -199.265098646 -199.265494064 -199.39964
|
||||
1.5 -199.09981 -199.266203413 -199.264274289 -199.264705491 -199.39656
|
||||
1.6 -199.0951 -199.260095774 -199.258247172 -199.258717768 -199.388
|
||||
1.8 -199.0809 -199.243943979 -199.242174398 -199.242714423 -199.36759
|
||||
2.0 -199.06882 -199.230774336 -199.2289932 -199.229583698 -199.35288
|
||||
2.2 -199.06165 -199.223104691 -199.221256041 -199.221878145 -199.34468
|
||||
2.4 -199.05823 -199.219515099 -199.21758794 -199.21822779 -199.34082
|
||||
2.8 -199.05577 -199.217211183 -199.215172679 -199.215825535 -199.33793
|
||||
8.0 -199.05545 -199.216161126 -199.214128008 -199.214787645 -199.33729
|
||||
@ -1,13 +0,0 @@
|
||||
1.14 -199.00718
|
||||
1.2 -199.04811
|
||||
1.3 -199.08510
|
||||
1.36 -199.09517
|
||||
1.41193 -199.09920
|
||||
1.5 -199.09981
|
||||
1.6 -199.09510
|
||||
1.8 -199.08090
|
||||
2.0 -199.06882
|
||||
2.2 -199.06165
|
||||
2.4 -199.05823
|
||||
2.8 -199.05577
|
||||
8.0 -199.05545
|
||||
@ -1,74 +0,0 @@
|
||||
|
||||
WF=FCI
|
||||
BASIS=vdz
|
||||
METHOD=DFT
|
||||
|
||||
TYPE=relat
|
||||
FILE=data_${METHOD}_${BASIS}E_${TYPE}
|
||||
OUT=${METHOD}_${BASIS}E_${TYPE}
|
||||
#lt -1
|
||||
cat << EOF > pouet.gp
|
||||
set xrange [:3]
|
||||
set key bottom
|
||||
|
||||
set xlabel "Inter atomic distance (a.u.) "
|
||||
set ylabel "Energy (Hartree)"
|
||||
set key font ",15"
|
||||
set key spacing "1,8"
|
||||
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot0{/Symbol z}/$BASIS"
|
||||
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
|
||||
set terminal eps enhanced linewidth 6
|
||||
set output "${OUT}.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
gnuplot pouet.gp
|
||||
if [[ $METHOD == "DFT" ]]; then
|
||||
|
||||
OUT=${METHOD}_${BASIS}E_${TYPE}_zoom
|
||||
cat << EOF > pouet.gp
|
||||
set xrange [1.3:1.6]
|
||||
set yrange [-0.065:-0.01]
|
||||
set key left
|
||||
|
||||
set xlabel "Inter atomic distance (a.u.) "
|
||||
set ylabel "Energy (Hartree)"
|
||||
set key font ",15"
|
||||
set key spacing "1,8"
|
||||
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
|
||||
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE-UEG~{/Symbol z}{.8-}/$BASIS"
|
||||
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot~{/Symbol z}{.8-}/$BASIS"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot0{/Symbol z}/$BASIS"
|
||||
replot '${FILE}' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
|
||||
set terminal eps enhanced linewidth 6
|
||||
set output "${OUT}.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
fi
|
||||
|
||||
gnuplot pouet.gp
|
||||
exit
|
||||
TYPE=error
|
||||
FILE=data_${METHOD}_${BASIS}E_${TYPE}
|
||||
OUT=${METHOD}_${BASIS}E_${TYPE}
|
||||
#lt -1
|
||||
cat << EOF > pouet.gp
|
||||
set xrange [:7]
|
||||
plot '${FILE}' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "${WF}/$BASIS"
|
||||
replot '${FILE}' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "${WF}+PBEot{/Symbol z}/$BASIS"
|
||||
replot '${FILE}' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "${WF}+PBEot/$BASIS"
|
||||
replot '${FILE}' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "${WF}+PBE/$BASIS"
|
||||
set terminal eps enhanced linewidth 6
|
||||
set output "${OUT}.eps"
|
||||
replot
|
||||
|
||||
EOF
|
||||
|
||||
gnuplot pouet.gp
|
||||
|
||||
@ -1,18 +0,0 @@
|
||||
set xrange [1.3:1.6]
|
||||
set yrange [-0.065:-0.01]
|
||||
set key left
|
||||
|
||||
set xlabel "Inter atomic distance (a.u.) "
|
||||
set ylabel "Energy (Hartree)"
|
||||
set key font ",15"
|
||||
set key spacing "1,8"
|
||||
|
||||
plot 'data_DFT_vdzE_relat' using 1:2 smooth cspline notitle lt 2 , "" using 1:2 w p lt 2 ps 1 title "FCI/vdz"
|
||||
replot 'data_DFT_vdzE_relat' using 1:3 smooth cspline notitle lt 9 , "" using 1:3 w p lt 9 ps 1 title "FCI+PBE-UEG~{/Symbol z}{.8-}/vdz"
|
||||
replot 'data_DFT_vdzE_relat' using 1:4 smooth cspline notitle lt 4 , "" using 1:4 w p lt 4 ps 1 title "FCI+PBEot~{/Symbol z}{.8-}/vdz"
|
||||
replot 'data_DFT_vdzE_relat' using 1:5 smooth cspline notitle lt 8 , "" using 1:5 w p lt 8 ps 1 title "FCI+PBEot0{/Symbol z}/vdz"
|
||||
replot 'data_DFT_vdzE_relat' using 1:6 smooth cspline notitle lt 7 , "" using 1:6 w p lt 7 ps 1 title "Exact"
|
||||
set terminal eps enhanced linewidth 6
|
||||
set output "DFT_vdzE_relat_zoom.eps"
|
||||
replot
|
||||
|
||||
@ -1,13 +0,0 @@
|
||||
1.14 -199.31923
|
||||
1.2 -199.35765
|
||||
1.3 -199.39052
|
||||
1.36 -199.39791
|
||||
1.41193 -199.39964
|
||||
1.5 -199.39656
|
||||
1.6 -199.38800
|
||||
1.8 -199.36759
|
||||
2.0 -199.35288
|
||||
2.2 -199.34468
|
||||
2.4 -199.34082
|
||||
2.8 -199.33793
|
||||
8.0 -199.33729
|
||||
@ -1,14 +0,0 @@
|
||||
# FCI PBE PBEot
|
||||
1.14 -0.0391729437 -0.0463905070 -0.0464068615
|
||||
1.2 -0.0387319511 -0.0459577989 -0.0459759986
|
||||
1.3 -0.0381180476 -0.0453481234 -0.0453697689
|
||||
1.36 -0.0378106970 -0.0450380694 -0.0450619395
|
||||
1.41193 -0.0375752085 -0.0447981379 -0.0448240188
|
||||
1.5 -0.0372333248 -0.0444430849 -0.0444723874
|
||||
1.6 -0.0369195997 -0.0441081898 -0.0441412770
|
||||
1.8 -0.0364873255 -0.0436200675 -0.0436597430
|
||||
2.0 -0.0362524897 -0.0433250275 -0.0433701765
|
||||
2.2 -0.0361366962 -0.0431578418 -0.0432053337
|
||||
2.4 -0.0360863136 -0.0430695615 -0.0431189984
|
||||
2.8 -0.0360584614 -0.0430009285 -0.0430519216
|
||||
8.0 -0.0360557343 -0.0429745223 -0.0430270372
|
||||
@ -1,13 +0,0 @@
|
||||
1.14 0.04051 0.0013370563 -0.005880507 -0.005880507
|
||||
1.2 0.04012 0.0013880489 -0.00583779889999 -0.00583779889999
|
||||
1.3 0.03975 0.0016319524 -0.00559812340001 -0.00559812340001
|
||||
1.36 0.03949 0.001679303 -0.00554806939999 -0.00554806939999
|
||||
1.41193 0.0393 0.00172479150001 -0.00549813789999 -0.00549813789999
|
||||
1.5 0.03913 0.00189667519999 -0.0053130849 -0.0053130849
|
||||
1.6 0.03895 0.00203040029999 -0.0051581898 -0.0051581898
|
||||
1.8 0.03815 0.00166267450001 -0.0054700675 -0.0054700675
|
||||
2.0 0.03764 0.00138751030002 -0.00568502749999 -0.00568502749999
|
||||
2.2 0.03731 0.00117330380002 -0.00584784179998 -0.00584784179998
|
||||
2.4 0.03716 0.00107368639999 -0.0059095615 -0.0059095615
|
||||
2.8 0.03688 0.000821538600007 -0.0061209285 -0.0061209285
|
||||
8.0 0.03676 0.000704265699994 -0.00621452230001 -0.00621452230001
|
||||
@ -1,13 +0,0 @@
|
||||
1.14 0.02181 0.0186927906 0.0183940153 0.0184301757 0.01806
|
||||
1.2 -0.017 -0.0196762168 -0.0199832766 -0.0199489614 -0.02036
|
||||
1.3 -0.05024 -0.0523023133 -0.0526136011 -0.0525827317 -0.05323
|
||||
1.36 -0.05789 -0.0596449627 -0.0599535471 -0.0599249023 -0.06062
|
||||
1.41193 -0.05981 -0.0613294742 -0.0616336156 -0.0616069816 -0.06235
|
||||
1.5 -0.0569 -0.0580775905 -0.0583685626 -0.0583453502 -0.05927
|
||||
1.6 -0.04852 -0.0493838654 -0.0496536675 -0.0496342398 -0.05071
|
||||
1.8 -0.02891 -0.0293415912 -0.0295555452 -0.0295427058 -0.0303
|
||||
2.0 -0.01471 -0.0149067554 -0.0150605052 -0.0150531393 -0.01559
|
||||
2.2 -0.00683999999998 -0.00692096189999 -0.00702331949998 -0.00701829649998 -0.00739000000002
|
||||
2.4 -0.00313 -0.00316057930001 -0.0032250392 -0.00322196119999 -0.00353000000001
|
||||
2.8 -0.000519999999995 -0.000522727099984 -0.000546406199987 -0.000544884400005 -0.000640000000004
|
||||
8.0 0.0 7.4662498406e-15 2.35922392733e-16 -5.22498710964e-15 0.0
|
||||
@ -1,13 +0,0 @@
|
||||
1.14 -199.27872 -199.317892944 -199.325110507 -199.325126861 -199.31923
|
||||
1.2 -199.31753 -199.356261951 -199.363487799 -199.363505999 -199.35765
|
||||
1.3 -199.35077 -199.388888048 -199.396118123 -199.396139769 -199.39052
|
||||
1.36 -199.35842 -199.396230697 -199.403458069 -199.403481939 -199.39791
|
||||
1.41193 -199.36034 -199.397915208 -199.405138138 -199.405164019 -199.39964
|
||||
1.5 -199.35743 -199.394663325 -199.401873085 -199.401902387 -199.39656
|
||||
1.6 -199.34905 -199.3859696 -199.39315819 -199.393191277 -199.388
|
||||
1.8 -199.32944 -199.365927325 -199.373060068 -199.373099743 -199.36759
|
||||
2.0 -199.31524 -199.35149249 -199.358565027 -199.358610176 -199.35288
|
||||
2.2 -199.30737 -199.343506696 -199.350527842 -199.350575334 -199.34468
|
||||
2.4 -199.30366 -199.339746314 -199.346729562 -199.346778998 -199.34082
|
||||
2.8 -199.30105 -199.337108461 -199.344050928 -199.344101922 -199.33793
|
||||
8.0 -199.30053 -199.336585734 -199.343504522 -199.343557037 -199.33729
|
||||
@ -1,13 +0,0 @@
|
||||
1.14 -199.27872
|
||||
1.2 -199.31753
|
||||
1.3 -199.35077
|
||||
1.36 -199.35842
|
||||
1.41193 -199.36034
|
||||
1.5 -199.35743
|
||||
1.6 -199.34905
|
||||
1.8 -199.32944
|
||||
2.0 -199.31524
|
||||
2.2 -199.30737
|
||||
2.4 -199.30366
|
||||
2.8 -199.30105
|
||||
8.0 -199.30053
|
||||
@ -1,104 +0,0 @@
|
||||
#!/usr/bin/env python2
|
||||
|
||||
import sys
|
||||
|
||||
atom = sys.argv[1]
|
||||
number = sys.argv[2]
|
||||
basis = sys.argv[3]
|
||||
#method = sys.argv[4]
|
||||
|
||||
filemethod = "data_DFT_"+basis
|
||||
filefci = "data_fci"
|
||||
fileexact = "CBS_extrapolated"
|
||||
distance = []
|
||||
wf = []
|
||||
pbe = []
|
||||
pbeot = []
|
||||
pbeotnospin = []
|
||||
|
||||
ndistances=0
|
||||
with open(filemethod, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
distance.append(float(a[0]))
|
||||
pbe.append(float(a[1]))
|
||||
pbeot.append(float(a[2]))
|
||||
pbeotnospin.append(float(a[3]))
|
||||
ndistances += 1
|
||||
|
||||
with open(filefci, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
wf.append(float(a[1]))
|
||||
|
||||
print ndistances
|
||||
wf_at = wf[ndistances-1]
|
||||
pbe_at = pbe[ndistances-1]
|
||||
pbeot_at = pbeot[ndistances-1]
|
||||
pbeot_atnospin = pbeotnospin[ndistances-1]
|
||||
ndistancesexact=0
|
||||
exact = []
|
||||
with open(fileexact, "r") as fp:
|
||||
for line in fp:
|
||||
a=line.split()
|
||||
if(len(a)==0):
|
||||
pass
|
||||
elif("#" in a[0]):
|
||||
pass
|
||||
else:
|
||||
exact.append(float(a[1]))
|
||||
ndistancesexact += 1
|
||||
|
||||
exact_at = exact[ndistances-1]
|
||||
print ndistancesexact
|
||||
|
||||
wf_pbe = []
|
||||
wf_pbeot = []
|
||||
wf_pbeotnospin = []
|
||||
relat_wf = []
|
||||
relat_pbe = []
|
||||
relat_pbeot = []
|
||||
relat_pbeotnospin = []
|
||||
relat_exact = []
|
||||
error_wf = []
|
||||
error_pbe = []
|
||||
error_pbeot = []
|
||||
error_pbeotnospin = []
|
||||
|
||||
for i in range(ndistances):
|
||||
wf_pbe.append(wf[i] + pbe[i])
|
||||
wf_pbeot.append(wf[i] + pbeot[i])
|
||||
wf_pbeotnospin.append(wf[i] + pbeotnospin[i])
|
||||
relat_wf.append(wf[i] - wf_at)
|
||||
relat_pbe.append(wf_pbe[i] - wf_at- pbe_at)
|
||||
relat_pbeot.append(wf_pbeot[i] - wf_at - pbeot_at)
|
||||
relat_pbeotnospin.append(wf_pbeotnospin[i] - wf_at - pbeot_atnospin)
|
||||
relat_exact.append(exact[i] - exact_at)
|
||||
error_wf.append(wf[i] - exact[i])
|
||||
error_pbe.append(wf_pbe[i] - exact[i])
|
||||
error_pbeot.append(wf_pbeot[i] - exact[i])
|
||||
error_pbeotnospin.append(wf_pbeotnospin[i] - exact[i])
|
||||
|
||||
|
||||
file_data=filemethod+"E_tot"
|
||||
file_output = open(file_data,"w+")
|
||||
file_data_relat=filemethod+"E_relat"
|
||||
file_data_error=filemethod+"E_error"
|
||||
file_output_relat = open(file_data_relat,"w+")
|
||||
file_output_error = open(file_data_error,"w+")
|
||||
for i in range(ndistances):
|
||||
file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(exact[i]) +'\n')
|
||||
file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_pbeotnospin[i]) + ' '+ str(relat_exact[i]) +'\n')
|
||||
file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) + '\n')
|
||||
|
||||
|
||||
@ -1,974 +0,0 @@
|
||||
%!PS-Adobe-3.0 EPSF-3.0
|
||||
%%Creator: cairo 1.14.6 (http://cairographics.org)
|
||||
%%CreationDate: Thu Dec 19 19:50:26 2019
|
||||
%%Pages: 1
|
||||
%%DocumentData: Clean7Bit
|
||||
%%LanguageLevel: 2
|
||||
%%BoundingBox: 0 0 360 216
|
||||
%%EndComments
|
||||
%%BeginProlog
|
||||
save
|
||||
50 dict begin
|
||||
/q { gsave } bind def
|
||||
/Q { grestore } bind def
|
||||
/cm { 6 array astore concat } bind def
|
||||
/w { setlinewidth } bind def
|
||||
/J { setlinecap } bind def
|
||||
/j { setlinejoin } bind def
|
||||
/M { setmiterlimit } bind def
|
||||
/d { setdash } bind def
|
||||
/m { moveto } bind def
|
||||
/l { lineto } bind def
|
||||
/c { curveto } bind def
|
||||
/h { closepath } bind def
|
||||
/re { exch dup neg 3 1 roll 5 3 roll moveto 0 rlineto
|
||||
0 exch rlineto 0 rlineto closepath } bind def
|
||||
/S { stroke } bind def
|
||||
/f { fill } bind def
|
||||
/f* { eofill } bind def
|
||||
/n { newpath } bind def
|
||||
/W { clip } bind def
|
||||
/W* { eoclip } bind def
|
||||
/BT { } bind def
|
||||
/ET { } bind def
|
||||
/pdfmark where { pop globaldict /?pdfmark /exec load put }
|
||||
{ globaldict begin /?pdfmark /pop load def /pdfmark
|
||||
/cleartomark load def end } ifelse
|
||||
/BDC { mark 3 1 roll /BDC pdfmark } bind def
|
||||
/EMC { mark /EMC pdfmark } bind def
|
||||
/cairo_store_point { /cairo_point_y exch def /cairo_point_x exch def } def
|
||||
/Tj { show currentpoint cairo_store_point } bind def
|
||||
/TJ {
|
||||
{
|
||||
dup
|
||||
type /stringtype eq
|
||||
{ show } { -0.001 mul 0 cairo_font_matrix dtransform rmoveto } ifelse
|
||||
} forall
|
||||
currentpoint cairo_store_point
|
||||
} bind def
|
||||
/cairo_selectfont { cairo_font_matrix aload pop pop pop 0 0 6 array astore
|
||||
cairo_font exch selectfont cairo_point_x cairo_point_y moveto } bind def
|
||||
/Tf { pop /cairo_font exch def /cairo_font_matrix where
|
||||
{ pop cairo_selectfont } if } bind def
|
||||
/Td { matrix translate cairo_font_matrix matrix concatmatrix dup
|
||||
/cairo_font_matrix exch def dup 4 get exch 5 get cairo_store_point
|
||||
/cairo_font where { pop cairo_selectfont } if } bind def
|
||||
/Tm { 2 copy 8 2 roll 6 array astore /cairo_font_matrix exch def
|
||||
cairo_store_point /cairo_font where { pop cairo_selectfont } if } bind def
|
||||
/g { setgray } bind def
|
||||
/rg { setrgbcolor } bind def
|
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345.148 186.75 m 341.449 186.75 l S Q
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48.051 169.148 m 51.75 169.148 l S Q
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||||
345.148 169.148 m 341.449 169.148 l S Q
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48.051 151.551 m 51.75 151.551 l S Q
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345.148 151.551 m 341.449 151.551 l S Q
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48.051 133.949 m 51.75 133.949 l S Q
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345.148 133.949 m 341.449 133.949 l S Q
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48.051 116.352 m 51.75 116.352 l S Q
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345.148 116.352 m 341.449 116.352 l S Q
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345.148 98.75 m 341.449 98.75 l S Q
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(-0.02)Tj
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48.051 81.148 m 51.75 81.148 l S Q
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||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 81.148 m 341.449 81.148 l S Q
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BT
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8 0 0 8 22.226562 131.847656 Tm
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(-0.01)Tj
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48.051 63.551 m 51.75 63.551 l S Q
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345.148 63.551 m 341.449 63.551 l S Q
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8 0 0 8 35.292969 149.449219 Tm
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q 1 0 0 -1 0 216 cm
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48.051 45.949 m 51.75 45.949 l S Q
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||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 45.949 m 341.449 45.949 l S Q
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BT
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8 0 0 8 22.570312 167.050781 Tm
|
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/f-0-0 1 Tf
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( 0.01)Tj
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ET
|
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q 1 0 0 -1 0 216 cm
|
||||
48.051 28.352 m 51.75 28.352 l S Q
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||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 28.352 m 341.449 28.352 l S Q
|
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BT
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8 0 0 8 22.570312 184.648438 Tm
|
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/f-0-0 1 Tf
|
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( 0.02)Tj
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ET
|
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q 1 0 0 -1 0 216 cm
|
||||
48.051 10.75 m 51.75 10.75 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 341.449 10.75 l S Q
|
||||
BT
|
||||
8 0 0 8 22.570312 202.25 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 0.03)Tj
|
||||
ET
|
||||
q 1 0 0 -1 0 216 cm
|
||||
48.051 186.75 m 48.051 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
48.051 10.75 m 48.051 14.449 l S Q
|
||||
BT
|
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8 0 0 8 44.207031 16.949219 Tm
|
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/f-0-0 1 Tf
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( 1)Tj
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ET
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q 1 0 0 -1 0 216 cm
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77.75 186.75 m 77.75 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
77.75 10.75 m 77.75 14.449 l S Q
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||||
BT
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8 0 0 8 70.09375 16.949219 Tm
|
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/f-0-0 1 Tf
|
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( 1.2)Tj
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ET
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q 1 0 0 -1 0 216 cm
|
||||
107.449 186.75 m 107.449 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
107.449 10.75 m 107.449 14.449 l S Q
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BT
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8 0 0 8 99.792969 16.949219 Tm
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/f-0-0 1 Tf
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( 1.4)Tj
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ET
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q 1 0 0 -1 0 216 cm
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137.199 186.75 m 137.199 183.051 l S Q
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|
||||
137.199 10.75 m 137.199 14.449 l S Q
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BT
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( 1.6)Tj
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ET
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q 1 0 0 -1 0 216 cm
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166.898 186.75 m 166.898 183.051 l S Q
|
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q 1 0 0 -1 0 216 cm
|
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166.898 10.75 m 166.898 14.449 l S Q
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BT
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8 0 0 8 159.242188 16.949219 Tm
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/f-0-0 1 Tf
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( 1.8)Tj
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ET
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q 1 0 0 -1 0 216 cm
|
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196.602 186.75 m 196.602 183.051 l S Q
|
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q 1 0 0 -1 0 216 cm
|
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196.602 10.75 m 196.602 14.449 l S Q
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( 2)Tj
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ET
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q 1 0 0 -1 0 216 cm
|
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226.301 186.75 m 226.301 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
226.301 10.75 m 226.301 14.449 l S Q
|
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BT
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8 0 0 8 218.640625 16.949219 Tm
|
||||
/f-0-0 1 Tf
|
||||
( 2.2)Tj
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ET
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q 1 0 0 -1 0 216 cm
|
||||
256 186.75 m 256 183.051 l S Q
|
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q 1 0 0 -1 0 216 cm
|
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256 10.75 m 256 14.449 l S Q
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BT
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8 0 0 8 248.34375 16.949219 Tm
|
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/f-0-0 1 Tf
|
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( 2.4)Tj
|
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ET
|
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q 1 0 0 -1 0 216 cm
|
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285.75 186.75 m 285.75 183.051 l S Q
|
||||
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|
||||
285.75 10.75 m 285.75 14.449 l S Q
|
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BT
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8 0 0 8 278.09375 16.949219 Tm
|
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/f-0-0 1 Tf
|
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( 2.6)Tj
|
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ET
|
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q 1 0 0 -1 0 216 cm
|
||||
315.449 186.75 m 315.449 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
315.449 10.75 m 315.449 14.449 l S Q
|
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BT
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8 0 0 8 307.792969 16.949219 Tm
|
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/f-0-0 1 Tf
|
||||
( 2.8)Tj
|
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ET
|
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q 1 0 0 -1 0 216 cm
|
||||
345.148 186.75 m 345.148 183.051 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
345.148 10.75 m 345.148 14.449 l S Q
|
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BT
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|
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/f-0-0 1 Tf
|
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( 3)Tj
|
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ET
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q 1 0 0 -1 0 216 cm
|
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48.051 10.75 297.098 176 re S Q
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BT
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0 8 -8 0 10.699219 83.726562 Tm
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/f-0-0 1 Tf
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[(Ener)18(gy \(Hartr)22(ee\))]TJ
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(Inter atomic distance \(a.u.\) )Tj
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|
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66.551 l 280.949 66.352 l 283.75 66.148 l 289.352 65.75 l 292.102 65.602
|
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|
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|
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|
||||
63.602 l 339.551 63.5 l 342.352 63.398 l 345.148 63.301 l S Q
|
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0 g
|
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BT
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9.333008 0 0 9.333008 268.914062 56.563477 Tm
|
||||
/f-0-0 1 Tf
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[(F)21(C)24(I)11(/)12(v)21(q)23(z)]TJ
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ET
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|
||||
67.352 23.648 m 70.352 26.648 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
67.352 26.648 m 70.352 23.648 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
76.25 91.949 m 79.25 94.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
76.25 94.949 m 79.25 91.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
91.102 150.449 m 94.102 153.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
91.102 153.449 m 94.102 150.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
100.051 163.949 m 103.051 166.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
100.051 166.949 m 103.051 163.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
107.75 167.301 m 110.75 170.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
107.75 170.301 m 110.75 167.301 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
120.852 162.199 m 123.852 165.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
120.852 165.199 m 123.852 162.199 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
135.699 147.449 m 138.699 150.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
135.699 150.449 m 138.699 147.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
165.398 112.949 m 168.398 115.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
165.398 115.949 m 168.398 112.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
195.102 87.949 m 198.102 90.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
195.102 90.949 m 198.102 87.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
224.801 74.102 m 227.801 77.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
224.801 77.102 m 227.801 74.102 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
254.5 67.551 m 257.5 70.551 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
254.5 70.551 m 257.5 67.551 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
313.949 62.949 m 316.949 65.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
313.949 65.949 m 316.949 62.949 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
319.449 154.449 m 322.449 157.449 l S Q
|
||||
q 1 0 0 -1 0 216 cm
|
||||
319.449 157.449 m 322.449 154.449 l S Q
|
||||
0 g
|
||||
q 1 0 0 -1 0 216 cm
|
||||
68.852 31.102 m 71.648 53.852 l 74.449 75.551 l 77.199 95.199 l 80 111.852
|
||||
l 82.801 125.551 l 85.602 136.699 l 88.398 145.699 l 91.148 152.898 l 93.949
|
||||