data files
This commit is contained in:
parent
769005867b
commit
a82e561569
28
Data/cyclopentadiene.dat
Normal file
28
Data/cyclopentadiene.dat
Normal file
@ -0,0 +1,28 @@
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5 -192.80681864 -193.39373821 0.00000000 -193.30786107 0.00000000
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5 -192.83900946 -193.38502774 0.00000000 -193.31109595 0.00000000
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10 -192.87024248 -193.38527609 0.00000000 -193.31937526 0.00000000
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20 -192.89531413 -193.38713185 0.00000000 -193.32729522 0.00000000
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40 -192.92269364 -193.39093605 0.00000000 -193.33703551 0.00000000
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80 -192.95625568 -193.39031373 0.00000000 -193.34457266 0.00000000
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160 -192.98905970 -193.39263440 0.00000000 -193.35332640 0.00000000
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320 -193.03299299 -193.39656733 0.00000000 -193.36509594 0.00000000
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640 -193.07649089 -193.39954044 0.00000000 -193.37513537 0.00000000
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1280 -193.11915428 -193.40601587 0.00016203 -193.38714463 0.00015137
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2560 -193.16548282 -193.41560482 0.00020284 -193.40157268 0.00019146
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5120 -193.21536607 -193.42734346 0.00019223 -193.41763274 0.00018342
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10240 -193.26551970 -193.43980534 0.00031836 -193.43355543 0.00030694
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20480 -193.31150925 -193.45314209 0.00018329 -193.44929129 0.00017831
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40960 -193.34912704 -193.46519850 0.00021165 -193.46282441 0.00020732
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81920 -193.37765195 -193.47504239 0.00017422 -193.47351290 0.00017148
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163840 -193.39747965 -193.48246135 0.00011976 -193.48138200 0.00011824
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327680 -193.41039822 -193.48800998 0.00012509 -193.48715737 0.00012372
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655360 -193.41792439 -193.49144887 0.00012274 -193.49070808 0.00012150
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1310720 -193.42196207 -193.49286215 0.00012828 -193.49218164 0.00012705
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2621440 -193.42373530 -193.49395163 0.00013668 -193.49328596 0.00013539
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5242880 -193.42536288 -193.49464664 0.00012932 -193.49399946 0.00012811
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10485760 -193.42715282 -193.49562174 0.00013426 -193.49499016 0.00013302
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20971520 -193.42961183 -193.49636672 0.00012760 -193.49576669 0.00012646
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41943040 -193.43369893 -193.49857725 0.00012836 -193.49801231 0.00012724
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41943040 -193.43369893 -193.49851134 0.00012973 -193.49794757 0.00012860
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41943040 -193.43369893 -193.49855267 0.00011350 -193.49798802 0.00011251
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83886080 -193.44285857 -193.50275702 0.00011600 -193.50227780 0.00011507
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@ -1,25 +0,0 @@
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5 -192.80681864 -193.39373821 0.00000000 -193.30786107 0.00000000
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5 -192.83900946 -193.38502774 0.00000000 -193.31109595 0.00000000
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10 -192.87024248 -193.38527609 0.00000000 -193.31937526 0.00000000
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20 -192.89531413 -193.38713185 0.00000000 -193.32729522 0.00000000
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40 -192.92269364 -193.39093605 0.00000000 -193.33703551 0.00000000
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80 -192.95625568 -193.39031373 0.00000000 -193.34457266 0.00000000
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160 -192.98905970 -193.39263440 0.00000000 -193.35332640 0.00000000
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320 -193.03299299 -193.39656733 0.00000000 -193.36509594 0.00000000
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640 -193.07649089 -193.39954044 0.00000000 -193.37513537 0.00000000
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1280 -193.11915428 -193.40601587 0.00016203 -193.38714463 0.00015137
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2560 -193.16548282 -193.41560482 0.00020284 -193.40157268 0.00019146
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5120 -193.21536607 -193.42734346 0.00019223 -193.41763274 0.00018342
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10240 -193.26551970 -193.43980534 0.00031836 -193.43355543 0.00030694
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20480 -193.31150925 -193.45314209 0.00018329 -193.44929129 0.00017831
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40960 -193.34912704 -193.46519850 0.00021165 -193.46282441 0.00020732
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81920 -193.37765195 -193.47504239 0.00017422 -193.47351290 0.00017148
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163840 -193.39747965 -193.48246135 0.00011976 -193.48138200 0.00011824
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327680 -193.41039822 -193.48800998 0.00012509 -193.48715737 0.00012372
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655360 -193.41792439 -193.49144887 0.00012274 -193.49070808 0.00012150
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1310720 -193.42196207 -193.49286215 0.00012828 -193.49218164 0.00012705
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2621440 -193.42373530 -193.49395163 0.00013668 -193.49328596 0.00013539
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5242880 -193.42536288 -193.49464664 0.00012932 -193.49399946 0.00012811
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10485760 -193.42715282 -193.49562174 0.00013426 -193.49499016 0.00013302
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20971520 -193.42961183 -193.49636672 0.00012760 -193.49576669 0.00012646
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41943040 -193.43369893 -193.49857725 0.00012836 -193.49801231 0.00012724
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@ -1,91 +0,0 @@
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let read_file filename =
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let ic = open_in filename in
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let rec aux accu =
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try
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let new_accu =
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(input_line ic) :: accu
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in
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aux new_accu
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with End_of_file ->
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(close_in ic; List.rev accu)
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in
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aux []
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let rec find_x x = function
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| [] -> []
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| line :: rest ->
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let line = String.trim line in
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match String.split_on_char ' ' line with
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| x_test :: _ ->
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if x_test = x then line :: rest
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else find_x x rest
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| _ -> find_x x rest
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let get find_x conversion lines =
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match find_x lines with
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| line :: rest ->
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begin
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match String.split_on_char '=' line with
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| _ :: n :: _ -> conversion @@ String.trim n, rest
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| _ -> raise Exit
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end
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| [] -> raise Exit
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let read_float x =
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match String.split_on_char ' ' x with
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| x :: _ -> float_of_string x
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| [] -> invalid_arg x
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let find_summary = find_x "N_det"
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let get_ndet = get find_summary int_of_string
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let find_nstates = find_x "N_states"
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let get_nstates = get find_nstates int_of_string
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let find_nsop = find_x "N_sop"
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let get_nsop = get find_nsop int_of_string
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let find_variance = find_x "Variance"
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let get_variance = get find_variance read_float
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let find_pt2 = find_x "PT2"
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let get_pt2 = get find_pt2 read_float
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let find_rpt2 = find_x "rPT2"
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let get_rpt2 = get find_rpt2 read_float
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let find_e = find_x "E"
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let get_e = get find_e float_of_string
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let rec read_block lines =
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let ndet, lines = get_ndet lines in
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let nstates, lines = get_nstates lines in
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let nsop, lines = get_nsop lines in
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Printf.printf "%10d %10d" ndet nsop ;
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let rec aux lines = function
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| 0 -> (Printf.printf "\n%!" ; lines)
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| n -> (
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let e, lines = get_e lines in
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let variance, lines = get_variance lines in
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let pt2, lines = get_pt2 lines in
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let rpt2, lines = get_rpt2 lines in
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Printf.printf " %16.10e %16.10f %16.10f" pt2 rpt2 e;
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aux lines (n-1) )
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in
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aux lines nstates
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let rec read_blocks lines =
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try
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let lines = read_block lines in
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read_blocks lines
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with Exit -> ()
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let () =
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Array.iteri (fun i fname ->
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if i = 0 then () else
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let lines = read_file fname in
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read_blocks lines) Sys.argv
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28
Data/imidazole.dat
Normal file
28
Data/imidazole.dat
Normal file
@ -0,0 +1,28 @@
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5 -224.83371488 -225.48729402 0.00000000 -225.38626921 0.00000000
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5 -224.86514710 -225.47982159 0.00000000 -225.39064075 0.00000000
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10 -224.89885884 -225.47718982 0.00000000 -225.39821931 0.00000000
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20 -224.92769847 -225.47468956 0.00000000 -225.40531988 0.00000000
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40 -224.95758429 -225.47554134 0.00000000 -225.41340764 0.00000000
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80 -224.99193234 -225.47405265 0.00000000 -225.42070065 0.00000000
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160 -225.03457561 -225.47274775 0.00000000 -225.42908376 0.00000000
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320 -225.08387249 -225.47444760 0.00000000 -225.44052549 0.00000000
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640 -225.14215896 -225.47898505 0.00000000 -225.45412256 0.00000000
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1280 -225.20196695 -225.48491023 0.00020111 -225.46772302 0.00018889
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2560 -225.26006474 -225.49506399 0.00012717 -225.48368913 0.00012102
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5120 -225.31770655 -225.50863377 0.00010617 -225.50156531 0.00010224
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10240 -225.36695827 -225.52101902 0.00016968 -225.51674439 0.00016497
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20480 -225.40716991 -225.53290724 0.00018631 -225.53028776 0.00018242
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40960 -225.43702806 -225.54287553 0.00019613 -225.54116660 0.00019296
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81920 -225.45897290 -225.55092871 0.00013016 -225.54973011 0.00012846
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163840 -225.47432650 -225.55729357 0.00014571 -225.55636927 0.00014409
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327680 -225.48408729 -225.56134709 0.00012869 -225.56057347 0.00012740
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655360 -225.48959947 -225.56372072 0.00011510 -225.56302026 0.00011401
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1310720 -225.49249419 -225.56470048 0.00012498 -225.56403870 0.00012383
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2621440 -225.49397396 -225.56575256 0.00013346 -225.56510076 0.00013225
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5242880 -225.49535711 -225.56602443 0.00013348 -225.56539212 0.00013228
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10485760 -225.49695497 -225.56693178 0.00013723 -225.56631272 0.00013602
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20971303 -225.49919233 -225.56761089 0.00013597 -225.56701863 0.00013480
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41915805 -225.50287845 -225.56947135 0.00013176 -225.56891224 0.00013065
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41915805 -225.50287845 -225.56941719 0.00013327 -225.56885878 0.00013215
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41915805 -225.50287845 -225.56934018 0.00011897 -225.56878290 0.00011797
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83806730 -225.51148151 -225.57287081 0.00011644 -225.57239707 0.00011554
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26
Data/pyrazine.dat
Normal file
26
Data/pyrazine.dat
Normal file
@ -0,0 +1,26 @@
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5 -262.70121981 -263.43859918 0.00000000 -263.31406576 0.00000000
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5 -262.72755724 -263.43592691 0.00000000 -263.32100041 0.00000000
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10 -262.74474976 -263.42745491 0.00000000 -263.32119675 0.00000000
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20 -262.76810534 -263.42101673 0.00000000 -263.32428525 0.00000000
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40 -262.80351060 -263.42155450 0.00000000 -263.33484068 0.00000000
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80 -262.84294430 -263.41553902 0.00000000 -263.34159630 0.00000000
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160 -262.87212208 -263.41671468 0.00000000 -263.35008248 0.00000000
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320 -262.91316480 -263.41715473 0.00000000 -263.36077724 0.00000000
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640 -262.96722347 -263.41283265 0.00000000 -263.36940531 0.00000000
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1280 -263.02555856 -263.41470481 0.00015423 -263.38214205 0.00014133
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2560 -263.08675036 -263.42427596 0.00023650 -263.40028793 0.00021969
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5120 -263.15010508 -263.43530368 0.00020336 -263.41873238 0.00019155
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10240 -263.21094719 -263.44908635 0.00030647 -263.43802151 0.00029223
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||||
20480 -263.26805651 -263.46576163 0.00029884 -263.45859785 0.00028802
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40960 -263.31785909 -263.48237177 0.00054349 -263.47779167 0.00052836
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81920 -263.35891327 -263.49796952 0.00023157 -263.49497903 0.00022659
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163840 -263.38827304 -263.50969262 0.00020560 -263.50759821 0.00020206
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327680 -263.40720811 -263.51750468 0.00020517 -263.51588446 0.00020216
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655360 -263.41775522 -263.52254293 0.00019004 -263.52113437 0.00018748
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1310720 -263.42335068 -263.52456542 0.00018367 -263.52327157 0.00018132
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||||
2621440 -263.42582615 -263.52545993 0.00019562 -263.52421089 0.00019317
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5242880 -263.42813882 -263.52643489 0.00019059 -263.52522071 0.00018823
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||||
10485760 -263.43045672 -263.52752897 0.00019488 -263.52634566 0.00019251
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||||
20971520 -263.43368083 -263.52873700 0.00018970 -263.52760220 0.00018744
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||||
41943040 -263.43911443 -263.53178375 0.00018358 -263.53071047 0.00018145
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41943040 -263.43911443 -263.53177991 0.00018291 -263.53070733 0.00018079
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26
Data/pyridazine.dat
Normal file
26
Data/pyridazine.dat
Normal file
@ -0,0 +1,26 @@
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5 -262.66812243 -263.41847841 0.00000000 -263.28595253 0.00000000
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||||
5 -262.70258245 -263.40889592 0.00000000 -263.29156018 0.00000000
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||||
10 -262.73714280 -263.40337336 0.00000000 -263.29909652 0.00000000
|
||||
20 -262.77008343 -263.40219142 0.00000000 -263.30993304 0.00000000
|
||||
40 -262.80709410 -263.40234711 0.00000000 -263.32064685 0.00000000
|
||||
80 -262.84620612 -263.39795012 0.00000000 -263.32834160 0.00000000
|
||||
160 -262.88684614 -263.39844484 0.00000000 -263.33908821 0.00000000
|
||||
320 -262.93715072 -263.39798284 0.00000000 -263.35051162 0.00000000
|
||||
640 -262.99584178 -263.40182921 0.00000000 -263.36575597 0.00000000
|
||||
1280 -263.06046402 -263.40793619 0.00026886 -263.38204368 0.00024882
|
||||
2560 -263.12447478 -263.41838194 0.00023192 -263.40054806 0.00021785
|
||||
5120 -263.19033571 -263.43328497 0.00028101 -263.42169382 0.00026760
|
||||
10240 -263.25081872 -263.44890577 0.00042812 -263.44174972 0.00041265
|
||||
20480 -263.30132589 -263.46359596 0.00019699 -263.45916464 0.00019161
|
||||
40960 -263.33949426 -263.47672032 0.00019499 -263.47380944 0.00019085
|
||||
81920 -263.36722025 -263.48718915 0.00018568 -263.48511993 0.00018248
|
||||
163840 -263.38668125 -263.49497526 0.00019196 -263.49338138 0.00018913
|
||||
327680 -263.39933608 -263.50040331 0.00016846 -263.49906505 0.00016623
|
||||
655360 -263.40674795 -263.50365646 0.00016435 -263.50244972 0.00016230
|
||||
1310720 -263.41095145 -263.50542458 0.00016535 -263.50428687 0.00016336
|
||||
2621440 -263.41310806 -263.50664996 0.00017859 -263.50553673 0.00017646
|
||||
5242880 -263.41527090 -263.50745899 0.00017264 -263.50637814 0.00017062
|
||||
10485760 -263.41760156 -263.50827576 0.00017991 -263.50723232 0.00017784
|
||||
20971520 -263.42060283 -263.50954453 0.00017327 -263.50854027 0.00017131
|
||||
41943017 -263.42575016 -263.51199554 0.00017121 -263.51105358 0.00016934
|
||||
41943017 -263.42575016 -263.51224040 0.00017121 -263.51129342 0.00016933
|
||||
26
Data/pyridine.dat
Normal file
26
Data/pyridine.dat
Normal file
@ -0,0 +1,26 @@
|
||||
5 -246.71471894 -247.42654497 0.00000000 -247.30699949 0.00000000
|
||||
5 -246.74598150 -247.41703003 0.00000000 -247.31108120 0.00000000
|
||||
10 -246.78031395 -247.41287655 0.00000000 -247.31871470 0.00000000
|
||||
20 -246.80878227 -247.41074708 0.00000000 -247.32546105 0.00000000
|
||||
40 -246.83948401 -247.41267024 0.00000000 -247.33584213 0.00000000
|
||||
80 -246.87935746 -247.41288576 0.00000000 -247.34700579 0.00000000
|
||||
160 -246.91914288 -247.41177463 0.00000000 -247.35610241 0.00000000
|
||||
320 -246.96709985 -247.41127226 0.00000000 -247.36634992 0.00000000
|
||||
640 -247.02386503 -247.41377230 0.00000000 -247.37968179 0.00000000
|
||||
1280 -247.08515629 -247.42119773 0.00034967 -247.39646027 0.00032393
|
||||
2560 -247.14741887 -247.43168261 0.00027813 -247.41459826 0.00026141
|
||||
5120 -247.21112408 -247.44814539 0.00032070 -247.43678286 0.00030533
|
||||
10240 -247.27376600 -247.46622263 0.00035682 -247.45927374 0.00034394
|
||||
20480 -247.32615147 -247.48218860 0.00029657 -247.47801555 0.00028864
|
||||
40960 -247.36359531 -247.49536697 0.00020979 -247.49263678 0.00020544
|
||||
81920 -247.39041734 -247.50589037 0.00018205 -247.50394924 0.00017899
|
||||
163840 -247.40901206 -247.51321648 0.00018184 -247.51172021 0.00017923
|
||||
327680 -247.42124384 -247.51831281 0.00015147 -247.51706181 0.00014952
|
||||
655360 -247.42832094 -247.52160530 0.00014236 -247.52047152 0.00014063
|
||||
1310720 -247.43239217 -247.52342822 0.00015890 -247.52235650 0.00015703
|
||||
2621440 -247.43447671 -247.52441293 0.00016924 -247.52336915 0.00016728
|
||||
5242880 -247.43650373 -247.52525511 0.00017197 -247.52423966 0.00017000
|
||||
10485760 -247.43883435 -247.52630244 0.00016670 -247.52531621 0.00016482
|
||||
20971520 -247.44169320 -247.52781892 0.00017096 -247.52686431 0.00016907
|
||||
41943023 -247.44646637 -247.52996560 0.00016302 -247.52907006 0.00016128
|
||||
41943023 -247.44646638 -247.52997745 0.00016657 -247.52908188 0.00016478
|
||||
26
Data/pyrimidine.dat
Normal file
26
Data/pyrimidine.dat
Normal file
@ -0,0 +1,26 @@
|
||||
5 -262.71188015 -263.44995263 0.00000000 -263.32472628 0.00000000
|
||||
5 -262.74328872 -263.44081609 0.00000000 -263.32919056 0.00000000
|
||||
10 -262.77834301 -263.43605495 0.00000000 -263.33688979 0.00000000
|
||||
20 -262.80370668 -263.43211834 0.00000000 -263.34174891 0.00000000
|
||||
40 -262.83385867 -263.43127469 0.00000000 -263.35020888 0.00000000
|
||||
80 -262.87432565 -263.43174681 0.00000000 -263.36169208 0.00000000
|
||||
160 -262.91902782 -263.42866180 0.00000000 -263.37067103 0.00000000
|
||||
320 -262.96926443 -263.42788608 0.00000000 -263.38133554 0.00000000
|
||||
640 -263.03097813 -263.43090198 0.00000000 -263.39608405 0.00000000
|
||||
1280 -263.09527527 -263.43685345 0.00017681 -263.41195561 0.00016392
|
||||
2560 -263.16177484 -263.44882231 0.00027569 -263.43187836 0.00025942
|
||||
5120 -263.22644827 -263.46407921 0.00016564 -263.45299587 0.00015791
|
||||
10240 -263.28796458 -263.48182232 0.00036445 -263.47497871 0.00035158
|
||||
20480 -263.33958813 -263.49774721 0.00031032 -263.49358274 0.00030215
|
||||
40960 -263.37705179 -263.51149649 0.00024888 -263.50874247 0.00024378
|
||||
81920 -263.40367863 -263.52146545 0.00020923 -263.51950309 0.00020574
|
||||
163840 -263.42225914 -263.52901453 0.00016220 -263.52748668 0.00015988
|
||||
327680 -263.43451525 -263.53448837 0.00016138 -263.53319692 0.00015929
|
||||
655360 -263.44171787 -263.53758377 0.00016220 -263.53641787 0.00016023
|
||||
1310720 -263.44573275 -263.53884530 0.00017409 -263.53775161 0.00017204
|
||||
2621440 -263.44763718 -263.53994744 0.00016582 -263.53887528 0.00016389
|
||||
5242880 -263.44967037 -263.54104220 0.00017600 -263.53999291 0.00017398
|
||||
10485760 -263.45182299 -263.54190047 0.00017673 -263.54088108 0.00017473
|
||||
20971520 -263.45467532 -263.54317804 0.00017730 -263.54219485 0.00017533
|
||||
41942721 -263.45968116 -263.54509113 0.00016888 -263.54417686 0.00016707
|
||||
41942721 -263.45968116 -263.54526686 0.00016942 -263.54434938 0.00016761
|
||||
26
Data/pyrrole.dat
Normal file
26
Data/pyrrole.dat
Normal file
@ -0,0 +1,26 @@
|
||||
5 -208.82742187 -209.45477687 0.00000000 -209.35874687 0.00000000
|
||||
5 -208.85869210 -209.44656488 0.00000000 -209.36249218 0.00000000
|
||||
10 -208.89226581 -209.44417695 0.00000000 -209.36997883 0.00000000
|
||||
20 -208.92403907 -209.44339667 0.00000000 -209.37885340 0.00000000
|
||||
40 -208.95232699 -209.44683912 0.00000000 -209.38838505 0.00000000
|
||||
80 -208.98550123 -209.44611506 0.00000000 -209.39579042 0.00000000
|
||||
160 -209.02380239 -209.44609388 0.00000000 -209.40421947 0.00000000
|
||||
320 -209.07192779 -209.44701825 0.00000000 -209.41463300 0.00000000
|
||||
640 -209.12672530 -209.45202104 0.00000000 -209.42804841 0.00000000
|
||||
1280 -209.18263191 -209.45850036 0.00010911 -209.44163480 0.00010244
|
||||
2560 -209.23628611 -209.46847113 0.00011000 -209.45698242 0.00010456
|
||||
5120 -209.29343614 -209.48171052 0.00014511 -209.47458250 0.00013961
|
||||
10240 -209.34318110 -209.49456577 0.00037507 -209.49028699 0.00036447
|
||||
20480 -209.38380442 -209.50695110 0.00014059 -209.50434935 0.00013762
|
||||
40960 -209.41357819 -209.51686599 0.00015967 -209.51518454 0.00015707
|
||||
81920 -209.43522575 -209.52486978 0.00014942 -209.52369150 0.00014745
|
||||
163840 -209.45047140 -209.53081395 0.00012728 -209.52991754 0.00012586
|
||||
327680 -209.46030284 -209.53491914 0.00011198 -209.53417279 0.00011086
|
||||
655360 -209.46588762 -209.53750329 0.00011775 -209.53682846 0.00011664
|
||||
1310720 -209.46883163 -209.53911770 0.00012411 -209.53847245 0.00012297
|
||||
2621440 -209.47030832 -209.53949791 0.00012705 -209.53887308 0.00012590
|
||||
5242880 -209.47173890 -209.54000743 0.00012984 -209.53939942 0.00012868
|
||||
10485760 -209.47331753 -209.54072210 0.00013041 -209.54012932 0.00012926
|
||||
20971520 -209.47568051 -209.54189536 0.00013046 -209.54132445 0.00012934
|
||||
41942656 -209.47984786 -209.54384479 0.00012708 -209.54331285 0.00012603
|
||||
41942656 -209.47984786 -209.54369093 0.00012637 -209.54316119 0.00012532
|
||||
26
Data/tetrazine.dat
Normal file
26
Data/tetrazine.dat
Normal file
@ -0,0 +1,26 @@
|
||||
5 -294.61349640 -295.42224775 0.00000000 -295.27376925 0.00000000
|
||||
5 -294.65064492 -295.41169070 0.00000000 -295.28034517 0.00000000
|
||||
10 -294.68399635 -295.40632333 0.00000000 -295.28854640 0.00000000
|
||||
20 -294.70823771 -295.40250587 0.00000000 -295.29502856 0.00000000
|
||||
40 -294.74567881 -295.39951268 0.00000000 -295.30442731 0.00000000
|
||||
80 -294.78882240 -295.39255567 0.00000000 -295.31247719 0.00000000
|
||||
160 -294.83443100 -295.38919655 0.00000000 -295.32224329 0.00000000
|
||||
320 -294.88719501 -295.38915940 0.00000000 -295.33501447 0.00000000
|
||||
640 -294.95052265 -295.39171313 0.00000000 -295.35086394 0.00000000
|
||||
1280 -295.02178563 -295.39980003 0.00045620 -295.37050956 0.00042085
|
||||
2560 -295.09723430 -295.40956719 0.00016358 -295.39032568 0.00015350
|
||||
5120 -295.16783457 -295.42400250 0.00024290 -295.41170108 0.00023124
|
||||
10240 -295.23227961 -295.44130352 0.00025974 -295.43370424 0.00025029
|
||||
20480 -295.28448714 -295.45521875 0.00050480 -295.45054983 0.00049099
|
||||
40960 -295.32284180 -295.46787250 0.00024002 -295.46478034 0.00023490
|
||||
81920 -295.35060583 -295.47844158 0.00021614 -295.47620210 0.00021235
|
||||
163840 -295.36986109 -295.48560159 0.00022365 -295.48385397 0.00022027
|
||||
327680 -295.38229168 -295.49091626 0.00014814 -295.48942761 0.00014611
|
||||
655360 -295.38950366 -295.49379505 0.00017131 -295.49244580 0.00016909
|
||||
1310720 -295.39340527 -295.49573580 0.00018462 -295.49444483 0.00018230
|
||||
2621440 -295.39563501 -295.49647910 0.00018165 -295.49522723 0.00017940
|
||||
5242880 -295.39765653 -295.49781252 0.00018754 -295.49657922 0.00018523
|
||||
10485760 -295.39999455 -295.49859404 0.00018848 -295.49739917 0.00018620
|
||||
20971520 -295.40346054 -295.49980309 0.00018780 -295.49866305 0.00018558
|
||||
41943020 -295.40892841 -295.50270995 0.00018691 -295.50163352 0.00018476
|
||||
41943020 -295.40892841 -295.50291710 0.00018795 -295.50183645 0.00018579
|
||||
25
Data/thiophene.dat
Normal file
25
Data/thiophene.dat
Normal file
@ -0,0 +1,25 @@
|
||||
5 -551.31947921 -551.92885181 0.00000000 -551.82602624 0.00000000
|
||||
5 -551.34973447 -551.91934654 0.00000000 -551.82940067 0.00000000
|
||||
10 -551.38161634 -551.91725138 0.00000000 -551.83745397 0.00000000
|
||||
20 -551.41176028 -551.91405065 0.00000000 -551.84529776 0.00000000
|
||||
40 -551.44175543 -551.91663318 0.00000000 -551.85534950 0.00000000
|
||||
80 -551.47623063 -551.91645115 0.00000000 -551.86443847 0.00000000
|
||||
160 -551.50933979 -551.91527282 0.00000000 -551.87169501 0.00000000
|
||||
320 -551.55555883 -551.91592711 0.00000000 -551.88210401 0.00000000
|
||||
640 -551.60739608 -551.91854551 0.00000000 -551.89392831 0.00000000
|
||||
1280 -551.65994650 -551.92463230 0.00021958 -551.90733767 0.00020523
|
||||
2560 -551.71229634 -551.93384926 0.00008249 -551.92221733 0.00007816
|
||||
5120 -551.76569723 -551.94671165 0.00012546 -551.93941330 0.00012041
|
||||
10240 -551.81269910 -551.95870457 0.00024579 -551.95429189 0.00023836
|
||||
20480 -551.84990722 -551.96994579 0.00012414 -551.96719902 0.00012130
|
||||
40960 -551.87783699 -551.97972825 0.00015063 -551.97790112 0.00014792
|
||||
81920 -551.89827634 -551.98731316 0.00016206 -551.98601034 0.00015969
|
||||
163840 -551.91276015 -551.99278851 0.00013606 -551.99178609 0.00013436
|
||||
327680 -551.92201044 -551.99681406 0.00012992 -551.99596630 0.00012845
|
||||
655360 -551.92728715 -551.99906473 0.00012252 -551.99829611 0.00012121
|
||||
1310720 -551.93010100 -552.00048725 0.00013173 -551.99975213 0.00013035
|
||||
2621440 -551.93148139 -552.00090411 0.00013086 -552.00018973 0.00012951
|
||||
5242880 -551.93280308 -552.00141272 0.00013474 -552.00071475 0.00013337
|
||||
10485760 -551.93422174 -552.00230368 0.00013040 -552.00161741 0.00012909
|
||||
20971387 -551.93624103 -552.00289524 0.00014545 -552.00223777 0.00014401
|
||||
41929469 -551.93946375 -552.00421769 0.00012659 -552.00359819 0.00012538
|
||||
25
Data/triazine.dat
Normal file
25
Data/triazine.dat
Normal file
@ -0,0 +1,25 @@
|
||||
5 -278.71634164 -279.48113779 0.00000000 -279.34972667 0.00000000
|
||||
5 -278.74792822 -279.47228370 0.00000000 -279.35452997 0.00000000
|
||||
10 -278.78357217 -279.46696033 0.00000000 -279.36232682 0.00000000
|
||||
20 -278.80551399 -279.46174932 0.00000000 -279.36561396 0.00000000
|
||||
40 -278.83598659 -279.45717140 0.00000000 -279.37160902 0.00000000
|
||||
80 -278.87740230 -279.45629070 0.00000000 -279.38241913 0.00000000
|
||||
160 -278.92545870 -279.45195479 0.00000000 -279.39162384 0.00000000
|
||||
320 -278.97790220 -279.45201426 0.00000000 -279.40355495 0.00000000
|
||||
640 -279.04485676 -279.45513046 0.00000000 -279.41946165 0.00000000
|
||||
1280 -279.11310044 -279.46083908 0.00027986 -279.43567195 0.00025960
|
||||
2560 -279.18295841 -279.47227261 0.00025690 -279.45548685 0.00024200
|
||||
5120 -279.24915254 -279.48790173 0.00014818 -279.47704951 0.00014144
|
||||
10240 -279.30908751 -279.50436720 0.00024840 -279.49761482 0.00023982
|
||||
20480 -279.36009952 -279.52091820 0.00025206 -279.51673762 0.00024550
|
||||
40960 -279.39746963 -279.53367838 0.00020354 -279.53093447 0.00019944
|
||||
81920 -279.42383139 -279.54395389 0.00026186 -279.54196733 0.00025753
|
||||
163840 -279.44232600 -279.55098978 0.00018898 -279.54944605 0.00018630
|
||||
327680 -279.45427933 -279.55622852 0.00017247 -279.55491656 0.00017025
|
||||
655360 -279.46113418 -279.55917269 0.00016130 -279.55798046 0.00015934
|
||||
1310720 -279.46489796 -279.56062618 0.00017206 -279.55949772 0.00017003
|
||||
2621440 -279.46699240 -279.56160944 0.00017429 -279.56050799 0.00017226
|
||||
5242880 -279.46894358 -279.56267865 0.00019039 -279.56159931 0.00018819
|
||||
10485760 -279.47118545 -279.56374431 0.00018108 -279.56269228 0.00017903
|
||||
20971496 -279.47392039 -279.56489361 0.00018010 -279.56387788 0.00017809
|
||||
41941329 -279.47905454 -279.56701304 0.00017315 -279.56606497 0.00017128
|
||||
Loading…
Reference in New Issue
Block a user